CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	yes	CS	¹A^'

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-234.250057
Energy at 298.15K
HF Energy	-234.250057
Nuclear repulsion energy	249.472357

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3201	2896	0.00
2	A_g	3183	2879	0.00
3	A_g	3165	2863	0.00
4	A_g	3140	2841	0.00
5	A_g	1620	1465	0.00
6	A_g	1611	1457	0.00
7	A_g	1534	1388	0.00
8	A_g	1489	1347	0.00
9	A_g	1353	1224	0.00
10	A_g	1184	1071	0.00
11	A_g	1030	931	0.00
12	A_g	941	852	0.00
13	A_g	713	645	0.00
14	A_g	332	300	0.00
15	A_u	3198	2893	106.97
16	A_u	3169	2867	97.07
17	A_u	1614	1460	1.45
18	A_u	1597	1445	6.54
19	A_u	1412	1278	1.15
20	A_u	1257	1137	0.36
21	A_u	1082	979	2.09
22	A_u	959	867	0.51
23	A_u	281	254	0.01
24	A_u	257	233	0.02
25	B_g	3210	2904	0.00
26	B_g	3197	2892	0.00
27	B_g	1610	1456	0.00
28	B_g	1394	1261	0.00
29	B_g	1358	1228	0.00
30	B_g	1225	1108	0.00
31	B_g	984	890	0.00
32	B_g	866	783	0.00
33	B_g	410	371	0.00
34	B_g	282	255	0.00
35	B_u	3222	2915	177.27
36	B_u	3195	2890	91.37
37	B_u	3165	2863	11.99
38	B_u	3140	2841	72.29
39	B_u	1611	1457	10.70
40	B_u	1534	1388	5.75
41	B_u	1484	1342	8.71
42	B_u	1403	1269	1.24
43	B_u	1294	1170	0.37
44	B_u	1114	1008	0.80
45	B_u	972	880	1.00
46	B_u	831	752	1.10
47	B_u	459	415	0.05
48	B_u	73i	66i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38602.1 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 34919.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/daug-cc-pVTZ

A	B	C
0.27830	0.07589	0.06771

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.091
C2	0.000	0.000	-1.091
C3	0.000	1.100	0.000
C4	0.000	-1.100	0.000
C5	1.187	2.047	0.000
C6	-1.187	-2.047	0.000
H7	0.876	0.005	1.728
H8	-0.876	-0.005	1.728
H9	0.876	0.005	-1.728
H10	-0.876	-0.005	-1.728
H11	-0.915	1.679	0.000
H12	0.915	-1.679	0.000
H13	2.124	1.498	0.000
H14	-2.124	-1.498	0.000
H15	1.178	2.685	-0.877
H16	1.178	2.685	0.877
H17	-1.178	-2.685	-0.877
H18	-1.178	-2.685	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1820	1.5490	1.5490	2.6055	2.6055	1.0833	1.0833	2.9518	2.9518	2.2018	2.2018	2.8187	2.8187	3.5316	2.9399	3.5316	2.9399
C2	2.1820		1.5490	1.5490	2.6055	2.6055	2.9518	2.9518	1.0833	1.0833	2.2018	2.2018	2.8187	2.8187	2.9399	3.5316	2.9399	3.5316
C3	1.5490	1.5490		2.1993	1.5187	3.3629	2.2251	2.2302	2.2251	2.2302	1.0832	2.9259	2.1610	3.3554	2.1613	2.1613	4.0599	4.0599
C4	1.5490	1.5490	2.1993		3.3629	1.5187	2.2302	2.2251	2.2302	2.2251	2.9259	1.0832	3.3554	2.1610	4.0599	4.0599	2.1613	2.1613
C5	2.6055	2.6055	1.5187	3.3629		4.7323	2.6925	3.3843	2.6925	3.3843	2.1341	3.7361	1.0857	4.8506	1.0853	1.0853	5.3623	5.3623
C6	2.6055	2.6055	3.3629	1.5187	4.7323		3.3843	2.6925	3.3843	2.6925	3.7361	2.1341	4.8506	1.0857	5.3623	5.3623	1.0853	1.0853
H7	1.0833	2.9518	2.2251	2.2302	2.6925	3.3843		1.7528	3.4554	3.8745	2.9995	2.4134	2.6019	3.7744	3.7498	2.8278	4.2714	3.4900
H8	1.0833	2.9518	2.2302	2.2251	3.3843	2.6925	1.7528		3.8745	3.4554	2.4134	2.9995	3.7744	2.6019	4.2714	3.4900	3.7498	2.8278
H9	2.9518	1.0833	2.2251	2.2302	2.6925	3.3843	3.4554	3.8745		1.7528	2.9995	2.4134	2.6019	3.7744	2.8278	3.7498	3.4900	4.2714
H10	2.9518	1.0833	2.2302	2.2251	3.3843	2.6925	3.8745	3.4554	1.7528		2.4134	2.9995	3.7744	2.6019	3.4900	4.2714	2.8278	3.7498
H11	2.2018	2.2018	1.0832	2.9259	2.1341	3.7361	2.9995	2.4134	2.9995	2.4134		3.8251	3.0444	3.3995	2.4822	2.4822	4.4598	4.4598
H12	2.2018	2.2018	2.9259	1.0832	3.7361	2.1341	2.4134	2.9995	2.4134	2.9995	3.8251		3.3995	3.0444	4.4598	4.4598	2.4822	2.4822
H13	2.8187	2.8187	2.1610	3.3554	1.0857	4.8506	2.6019	3.7744	2.6019	3.7744	3.0444	3.3995		5.1980	1.7537	1.7537	5.4009	5.4009
H14	2.8187	2.8187	3.3554	2.1610	4.8506	1.0857	3.7744	2.6019	3.7744	2.6019	3.3995	3.0444	5.1980		5.4009	5.4009	1.7537	1.7537
H15	3.5316	2.9399	2.1613	4.0599	1.0853	5.3623	3.7498	4.2714	2.8278	3.4900	2.4822	4.4598	1.7537	5.4009		1.7549	5.8643	6.1213
H16	2.9399	3.5316	2.1613	4.0599	1.0853	5.3623	2.8278	3.4900	3.7498	4.2714	2.4822	4.4598	1.7537	5.4009	1.7549		6.1213	5.8643
H17	3.5316	2.9399	4.0599	2.1613	5.3623	1.0853	4.2714	3.7498	3.4900	2.8278	4.4598	2.4822	5.4009	1.7537	5.8643	6.1213		1.7549
H18	2.9399	3.5316	4.0599	2.1613	5.3623	1.0853	3.4900	2.8278	4.2714	3.7498	4.4598	2.4822	5.4009	1.7537	6.1213	5.8643	1.7549

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.545	C1	C3	C5	116.275
C1	C3	H11	112.331	C1	C4	C2	89.545
C1	C4	C6	116.275	C1	C4	H12	112.331
C2	C3	C5	116.275	C2	C3	H11	112.331
C2	C4	C6	116.275	C2	C4	H12	112.331
C3	C1	C4	90.455	C3	C1	H7	114.242
C3	C1	H8	114.667	C3	C2	C4	90.455
C3	C2	H9	114.242	C3	C2	H10	114.667
C3	C5	H13	111.055	C3	C5	H15	111.100
C3	C5	H16	111.100	C4	C1	H7	114.667
C4	C1	H8	114.242	C4	C2	H9	114.667
C4	C2	H10	114.242	C4	C6	H14	111.055
C4	C6	H17	111.100	C4	C6	H18	111.100
C5	C3	H11	109.063	C6	C4	H12	109.063
H7	C1	H8	108.000	H9	C2	H10	108.000
H13	C5	H15	107.762	H13	C5	H16	107.762
H14	C6	H17	107.762	H14	C6	H18	107.762
H15	C5	H16	107.906	H17	C6	H18	107.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.272
2	C	-1.272
3	C	0.563
4	C	0.563
5	C	-1.375
6	C	-1.375
7	H	0.355
8	H	0.355
9	H	0.355
10	H	0.355
11	H	0.330
12	H	0.330
13	H	0.460
14	H	0.460
15	H	0.292
16	H	0.292
17	H	0.292
18	H	0.292

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.108	-0.825	0.000
y	-0.825	-40.879	0.000
z	0.000	0.000	-40.774

Traceless
	x	y	z
x	0.718	-0.825	0.000
y	-0.825	-0.438	0.000
z	0.000	0.000	-0.280

Polar
3z²-r²	-0.560
x²-y²	0.771
xy	-0.825
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.470	0.998	0.000
y	0.998	10.993	0.000
z	0.000	0.000	9.801

<r²> (average value of r²) Å²

<r²>	194.635
(<r²>)^1/2	13.951

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-234.251255
Energy at 298.15K	-234.265020
HF Energy	-234.251255
Nuclear repulsion energy	250.407400

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	2913	180.18
2	A'	3204	2899	40.60
3	A'	3198	2893	38.16
4	A'	3183	2879	7.74
5	A'	3165	2863	7.29
6	A'	3163	2861	11.26
7	A'	3145	2845	40.69
8	A'	3142	2842	32.14
9	A'	1625	1470	3.22
10	A'	1612	1458	3.45
11	A'	1609	1456	5.25
12	A'	1537	1390	6.51
13	A'	1536	1389	0.80
14	A'	1499	1356	2.08
15	A'	1487	1345	7.60
16	A'	1402	1268	1.28
17	A'	1352	1223	0.47
18	A'	1296	1172	0.30
19	A'	1197	1083	0.45
20	A'	1115	1009	0.62
21	A'	1033	934	0.57
22	A'	1015	918	0.36
23	A'	922	834	0.51
24	A'	846	765	0.77
25	A'	692	626	1.02
26	A'	461	417	0.03
27	A'	346	313	0.06
28	A'	103	94	0.01
29	A"	3208	2902	29.71
30	A"	3200	2895	39.98
31	A"	3196	2892	45.96
32	A"	3164	2863	94.79
33	A"	1613	1459	2.25
34	A"	1610	1457	0.35
35	A"	1597	1445	4.79
36	A"	1415	1280	0.56
37	A"	1390	1258	0.00
38	A"	1350	1221	0.10
39	A"	1238	1120	0.42
40	A"	1223	1106	0.00
41	A"	1073	971	1.92
42	A"	967	875	0.06
43	A"	964	872	0.41
44	A"	869	786	0.02
45	A"	401	363	0.00
46	A"	278	252	0.03
47	A"	266	241	0.00
48	A"	248	225	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38687.0 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 34996.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/daug-cc-pVTZ

A	B	C
0.26389	0.07718	0.07028

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.250	0.082	1.077
C2	0.250	0.082	-1.077
C3	-0.655	0.721	0.000
C4	0.838	-0.861	0.000
C5	-0.839	2.226	0.000
C6	0.250	-2.264	0.000
H7	0.988	0.784	1.448
H8	-0.238	-0.383	1.926
H9	0.988	0.784	-1.448
H10	-0.238	-0.383	-1.926
H11	-1.627	0.242	0.000
H12	1.919	-0.929	0.000
H13	0.120	2.736	0.000
H14	-0.835	-2.240	0.000
H15	-1.388	2.554	-0.877
H16	-1.388	2.554	0.877
H17	0.568	-2.817	-0.877
H18	0.568	-2.817	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1545	1.5452	1.5474	2.6353	2.5807	1.0840	1.0835	2.7231	3.0781	2.1703	2.2286	2.8673	2.7802	3.5514	2.9724	3.5104	2.9228
C2	2.1545		1.5452	1.5474	2.6353	2.5807	2.7231	3.0781	1.0840	1.0835	2.1703	2.2286	2.8673	2.7802	2.9724	3.5514	2.9228	3.5104
C3	1.5452	1.5452		2.1748	1.5165	3.1187	2.1905	2.2590	2.1905	2.2590	1.0841	3.0569	2.1583	2.9670	2.1599	2.1599	3.8447	3.8447
C4	1.5474	1.5474	2.1748		3.5129	1.5209	2.1965	2.2573	2.1965	2.2573	2.7007	1.0830	3.6675	2.1683	4.1693	4.1693	2.1607	2.1607
C5	2.6353	2.6353	1.5165	3.5129		4.6199	2.7409	3.2984	2.7409	3.2984	2.1351	4.1902	1.0852	4.4668	1.0853	1.0853	5.3087	5.3087
C6	2.5807	2.5807	3.1187	1.5209	4.6199		3.4537	2.7359	3.4537	2.7359	3.1310	2.1369	5.0009	1.0852	5.1631	5.1631	1.0849	1.0849
H7	1.0840	2.7231	2.1905	2.1965	2.7409	3.4537		1.7581	2.8962	3.7748	3.0378	2.4285	2.5807	3.8165	3.7658	3.0172	4.3069	3.6699
H8	1.0835	3.0781	2.2590	2.2573	3.2984	2.7359	1.7581		3.7748	3.8525	2.4561	2.9424	3.6829	2.7419	4.2194	3.3240	3.7991	2.7702
H9	2.7231	1.0840	2.1905	2.1965	2.7409	3.4537	2.8962	3.7748		1.7581	3.0378	2.4285	2.5807	3.8165	3.0172	3.7658	3.6699	4.3069
H10	3.0781	1.0835	2.2590	2.2573	3.2984	2.7359	3.7748	3.8525	1.7581		2.4561	2.9424	3.6829	2.7419	3.3240	4.2194	2.7702	3.7991
H11	2.1703	2.1703	1.0841	2.7007	2.1351	3.1310	3.0378	2.4561	3.0378	2.4561		3.7344	3.0445	2.6061	2.4836	2.4836	3.8662	3.8662
H12	2.2286	2.2286	3.0569	1.0830	4.1902	2.1369	2.4285	2.9424	2.4285	2.9424	3.7344		4.0823	3.0501	4.8819	4.8819	2.4817	2.4817
H13	2.8673	2.8673	2.1583	3.6675	1.0852	5.0009	2.5807	3.6829	2.5807	3.6829	3.0445	4.0823		5.0669	1.7538	1.7538	5.6393	5.6393
H14	2.7802	2.7802	2.9670	2.1683	4.4668	1.0852	3.8165	2.7419	3.8165	2.7419	2.6061	3.0501	5.0669		4.9049	4.9049	1.7523	1.7523
H15	3.5514	2.9724	2.1599	4.1693	1.0853	5.1631	3.7658	4.2194	3.0172	3.3240	2.4836	4.8819	1.7538	4.9049		1.7532	5.7158	5.9788
H16	2.9724	3.5514	2.1599	4.1693	1.0853	5.1631	3.0172	3.3240	3.7658	4.2194	2.4836	4.8819	1.7538	4.9049	1.7532		5.9788	5.7158
H17	3.5104	2.9228	3.8447	2.1607	5.3087	1.0849	4.3069	3.7991	3.6699	2.7702	3.8662	2.4817	5.6393	1.7523	5.7158	5.9788		1.7545
H18	2.9228	3.5104	3.8447	2.1607	5.3087	1.0849	3.6699	2.7702	4.3069	3.7991	3.8662	2.4817	5.6393	1.7523	5.9788	5.7158	1.7545

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.402	C1	C3	C5	118.799
C1	C3	H11	110.025	C1	C4	C2	88.244
C1	C4	C6	114.509	C1	C4	H12	114.676
C2	C3	C5	118.799	C2	C3	H11	110.025
C2	C4	C6	114.509	C2	C4	H12	114.676
C3	C1	C4	89.376	C3	C1	H7	111.643
C3	C1	H8	117.408	C3	C2	C4	89.376
C3	C2	H9	111.643	C3	C2	H10	117.408
C3	C5	H13	111.030	C3	C5	H15	111.149
C3	C5	H16	111.149	C4	C1	H7	111.973
C4	C1	H8	117.086	C4	C2	H9	111.973
C4	C2	H10	117.086	C4	C6	H14	111.520
C4	C6	H17	110.923	C4	C6	H18	110.923
C5	C3	H11	109.247	C6	C4	H12	109.138
H7	C1	H8	108.410	H9	C2	H10	108.410
H13	C5	H15	107.804	H13	C5	H16	107.804
H14	C6	H17	107.697	H14	C6	H18	107.697
H15	C5	H16	107.748	H17	C6	H18	107.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.308
2	C	-1.308
3	C	0.821
4	C	0.325
5	C	-1.462
6	C	-1.492
7	H	0.319
8	H	0.529
9	H	0.319
10	H	0.529
11	H	0.116
12	H	0.619
13	H	0.395
14	H	0.422
15	H	0.289
16	H	0.289
17	H	0.300
18	H	0.300

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	-0.022	0.000	0.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.762	0.350	0.000
y	0.350	-41.247	0.000
z	0.000	0.000	-40.724

Traceless
	x	y	z
x	1.223	0.350	0.000
y	0.350	-1.004	0.000
z	0.000	0.000	-0.219

Polar
3z²-r²	-0.439
x²-y²	1.485
xy	0.350
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.281	-0.672	0.000
y	-0.672	11.208	0.000
z	0.000	0.000	9.772

<r²> (average value of r²) Å²

<r²>	191.678
(<r²>)^1/2	13.845

All results from a given calculation for C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H12 ((1r,3r)-1,3-dimethylcyclobutane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

All results from a given calculation for C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)