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/Def2TZVPP

	hartrees
Energy at 0K	-234.254822
Energy at 298.15K
HF Energy	-234.254822
Nuclear repulsion energy	249.485092

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	2905	0.00
2	A_g	3186	2888	0.00
3	A_g	3168	2871	0.00
4	A_g	3143	2849	0.00
5	A_g	1620	1468	0.00
6	A_g	1611	1460	0.00
7	A_g	1535	1391	0.00
8	A_g	1489	1350	0.00
9	A_g	1353	1226	0.00
10	A_g	1184	1073	0.00
11	A_g	1030	934	0.00
12	A_g	942	854	0.00
13	A_g	713	646	0.00
14	A_g	332	301	0.00
15	A_u	3201	2901	107.04
16	A_u	3172	2875	96.20
17	A_u	1615	1463	1.41
18	A_u	1597	1448	6.36
19	A_u	1413	1281	1.10
20	A_u	1257	1139	0.36
21	A_u	1083	981	2.14
22	A_u	959	870	0.54
23	A_u	281	255	0.01
24	A_u	257	233	0.02
25	B_g	3214	2913	0.00
26	B_g	3200	2901	0.00
27	B_g	1611	1460	0.00
28	B_g	1395	1265	0.00
29	B_g	1359	1232	0.00
30	B_g	1225	1110	0.00
31	B_g	984	892	0.00
32	B_g	867	786	0.00
33	B_g	410	372	0.00
34	B_g	282	256	0.00
35	B_u	3226	2924	177.17
36	B_u	3199	2899	90.56
37	B_u	3168	2872	12.39
38	B_u	3143	2849	72.87
39	B_u	1612	1461	10.72
40	B_u	1535	1392	5.92
41	B_u	1484	1345	8.61
42	B_u	1404	1272	1.22
43	B_u	1294	1173	0.39
44	B_u	1115	1010	0.74
45	B_u	973	882	0.97
46	B_u	832	754	1.18
47	B_u	459	416	0.05
48	B_u	73i	66i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38630.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35014.4 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/Def2TZVPP

A	B	C
0.27833	0.07590	0.06772

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

Geometric Data calculated at HF/Def2TZVPP

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	1.102	0.000
C4	0.000	-1.102	0.000
C5	1.192	2.042	0.000
C6	-1.192	-2.042	0.000
H7	0.878	0.013	1.724
H8	-0.878	-0.013	1.724
H9	0.878	0.013	-1.724
H10	-0.878	-0.013	-1.724
H11	-0.914	1.684	0.000
H12	0.914	-1.684	0.000
H13	2.124	1.488	0.000
H14	-2.124	-1.488	0.000
H15	1.195	2.683	-0.875
H16	1.195	2.683	0.875
H17	-1.195	-2.683	-0.875
H18	-1.195	-2.683	0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1812	1.5506	1.5506	2.6035	2.6035	1.0826	1.0826	2.9486	2.9486	2.2046	2.2046	2.8132	2.8132	3.5343	2.9449	3.5343	2.9449
C2	2.1812		1.5506	1.5506	2.6035	2.6035	2.9486	2.9486	1.0826	1.0826	2.2046	2.2046	2.8132	2.8132	2.9449	3.5343	2.9449	3.5343
C3	1.5506	1.5506		2.2045	1.5175	3.3623	2.2202	2.2334	2.2202	2.2334	1.0835	2.9322	2.1588	3.3495	2.1663	2.1663	4.0648	4.0648
C4	1.5506	1.5506	2.2045		3.3623	1.5175	2.2334	2.2202	2.2334	2.2202	2.9322	1.0835	3.3495	2.1588	4.0648	4.0648	2.1663	2.1663
C5	2.6035	2.6035	1.5175	3.3623		4.7282	2.6809	3.3880	2.6809	3.3880	2.1361	3.7359	1.0847	4.8426	1.0852	1.0852	5.3652	5.3652
C6	2.6035	2.6035	3.3623	1.5175	4.7282		3.3880	2.6809	3.3880	2.6809	3.7359	2.1361	4.8426	1.0847	5.3652	5.3652	1.0852	1.0852
H7	1.0826	2.9486	2.2202	2.2334	2.6809	3.3880		1.7552	3.4488	3.8698	2.9957	2.4198	2.5886	3.7731	3.7400	2.8195	4.2806	3.5050
H8	1.0826	2.9486	2.2334	2.2202	3.3880	2.6809	1.7552		3.8698	3.4488	2.4198	2.9957	3.7731	2.5886	4.2806	3.5050	3.7400	2.8195
H9	2.9486	1.0826	2.2202	2.2334	2.6809	3.3880	3.4488	3.8698		1.7552	2.9957	2.4198	2.5886	3.7731	2.8195	3.7400	3.5050	4.2806
H10	2.9486	1.0826	2.2334	2.2202	3.3880	2.6809	3.8698	3.4488	1.7552		2.4198	2.9957	3.7731	2.5886	3.5050	4.2806	2.8195	3.7400
H11	2.2046	2.2046	1.0835	2.9322	2.1361	3.7359	2.9957	2.4198	2.9957	2.4198		3.8320	3.0447	3.3943	2.4924	2.4924	4.4626	4.4626
H12	2.2046	2.2046	2.9322	1.0835	3.7359	2.1361	2.4198	2.9957	2.4198	2.9957	3.8320		3.3943	3.0447	4.4626	4.4626	2.4924	2.4924
H13	2.8132	2.8132	2.1588	3.3495	1.0847	4.8426	2.5886	3.7731	2.5886	3.7731	3.0447	3.3943		5.1864	1.7492	1.7492	5.4014	5.4014
H14	2.8132	2.8132	3.3495	2.1588	4.8426	1.0847	3.7731	2.5886	3.7731	2.5886	3.3943	3.0447	5.1864		5.4014	5.4014	1.7492	1.7492
H15	3.5343	2.9449	2.1663	4.0648	1.0852	5.3652	3.7400	4.2806	2.8195	3.5050	2.4924	4.4626	1.7492	5.4014		1.7508	5.8741	6.1295
H16	2.9449	3.5343	2.1663	4.0648	1.0852	5.3652	2.8195	3.5050	3.7400	4.2806	2.4924	4.4626	1.7492	5.4014	1.7508		6.1295	5.8741
H17	3.5343	2.9449	4.0648	2.1663	5.3652	1.0852	4.2806	3.7400	3.5050	2.8195	4.4626	2.4924	5.4014	1.7492	5.8741	6.1295		1.7508
H18	2.9449	3.5343	4.0648	2.1663	5.3652	1.0852	3.5050	2.8195	4.2806	3.7400	4.4626	2.4924	5.4014	1.7492	6.1295	5.8741	1.7508

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	89.392	C1	C3	C5	116.110
C1	C3	H11	112.431	C1	C4	C2	89.392
C1	C4	C6	116.110	C1	C4	H12	112.431
C2	C3	C5	116.110	C2	C3	H11	112.431
C2	C4	C6	116.110	C2	C4	H12	112.431
C3	C1	C4	90.608	C3	C1	H7	113.770
C3	C1	H8	114.868	C3	C2	C4	90.608
C3	C2	H9	113.770	C3	C2	H10	114.868
C3	C5	H13	111.021	C3	C5	H15	111.593
C3	C5	H16	111.593	C4	C1	H7	114.868
C4	C1	H8	113.770	C4	C2	H9	114.868
C4	C2	H10	113.770	C4	C6	H14	111.021
C4	C6	H17	111.593	C4	C6	H18	111.593
C5	C3	H11	109.284	C6	C4	H12	109.284
H7	C1	H8	108.325	H9	C2	H10	108.325
H13	C5	H15	107.438	H13	C5	H16	107.438
H14	C6	H17	107.438	H14	C6	H18	107.438
H15	C5	H16	107.543	H17	C6	H18	107.543

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.221
2	C	-0.221
3	C	0.143
4	C	0.143
5	C	-0.229
6	C	-0.229
7	H	0.057
8	H	0.057
9	H	0.057
10	H	0.057
11	H	0.033
12	H	0.033
13	H	0.044
14	H	0.044
15	H	0.058
16	H	0.058
17	H	0.058
18	H	0.058

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	-40.136	-0.808	0.000
y	-0.808	-40.893	0.000
z	0.000	0.000	-40.769

Traceless
	x	y	z
x	0.695	-0.808	0.000
y	-0.808	-0.440	0.000
z	0.000	0.000	-0.255

Polar
3z²-r²	-0.510
x²-y²	0.757
xy	-0.808
xz	0.000
yz	0.000

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

	x	y	z
x	9.299	0.934	0.000
y	0.934	10.792	0.000
z	0.000	0.000	9.627

<r²> (average value of r²) Å²

<r²>	194.627
(<r²>)^1/2	13.951

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.256009
Energy at 298.15K	-234.269787
HF Energy	-234.256009
Nuclear repulsion energy	250.417470

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	2922	179.83
2	A'	3208	2908	40.47
3	A'	3201	2902	38.03
4	A'	3186	2888	7.89
5	A'	3168	2872	7.14
6	A'	3166	2870	11.26
7	A'	3148	2853	40.78
8	A'	3145	2850	32.49
9	A'	1626	1474	3.15
10	A'	1613	1462	3.51
11	A'	1610	1459	5.24
12	A'	1537	1394	6.67
13	A'	1536	1392	0.84
14	A'	1500	1359	2.10
15	A'	1487	1348	7.58
16	A'	1402	1271	1.33
17	A'	1352	1225	0.49
18	A'	1296	1175	0.31
19	A'	1197	1085	0.44
20	A'	1115	1011	0.56
21	A'	1033	936	0.58
22	A'	1016	921	0.35
23	A'	923	836	0.52
24	A'	846	767	0.82
25	A'	692	627	1.03
26	A'	462	419	0.03
27	A'	347	314	0.06
28	A'	103	93	0.01
29	A"	3211	2911	29.34
30	A"	3203	2904	40.36
31	A"	3200	2900	45.98
32	A"	3168	2871	94.04
33	A"	1614	1463	2.18
34	A"	1611	1460	0.34
35	A"	1598	1448	4.70
36	A"	1415	1283	0.52
37	A"	1391	1261	0.01
38	A"	1351	1224	0.09
39	A"	1239	1123	0.44
40	A"	1223	1109	0.00
41	A"	1074	973	2.00
42	A"	968	877	0.06
43	A"	964	874	0.45
44	A"	870	788	0.02
45	A"	401	364	0.00
46	A"	278	252	0.03
47	A"	266	241	0.00
48	A"	249	226	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38715.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35091.4 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/Def2TZVPP

A	B	C
0.26397	0.07719	0.07028

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.248	0.078	1.076
C2	0.248	0.078	-1.076
C3	-0.653	0.723	0.000
C4	0.841	-0.862	0.000
C5	-0.839	2.229	0.000
C6	0.248	-2.262	0.000
H7	0.985	0.784	1.438
H8	-0.232	-0.382	1.932
H9	0.985	0.784	-1.438
H10	-0.232	-0.382	-1.932
H11	-1.623	0.242	0.000
H12	1.922	-0.937	0.000
H13	0.118	2.738	0.000
H14	-0.836	-2.239	0.000
H15	-1.388	2.558	-0.876
H16	-1.388	2.558	0.876
H17	0.564	-2.817	-0.876
H18	0.564	-2.817	0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1523	1.5448	1.5470	2.6391	2.5759	1.0830	1.0834	2.7134	3.0804	2.1648	2.2336	2.8722	2.7750	3.5547	2.9777	3.5065	2.9196
C2	2.1523		1.5448	1.5470	2.6391	2.5759	2.7134	3.0804	1.0830	1.0834	2.1648	2.2336	2.8722	2.7750	2.9777	3.5547	2.9196	3.5065
C3	1.5448	1.5448		2.1784	1.5166	3.1186	2.1808	2.2650	2.1808	2.2650	1.0828	3.0635	2.1571	2.9678	2.1616	2.1616	3.8452	3.8452
C4	1.5470	1.5470	2.1784		3.5177	1.5209	2.1902	2.2613	2.1902	2.2613	2.7004	1.0830	3.6716	2.1699	4.1750	4.1750	2.1609	2.1609
C5	2.6391	2.6391	1.5166	3.5177		4.6205	2.7357	3.3036	2.7357	3.3036	2.1352	4.2003	1.0846	4.4673	1.0848	1.0848	5.3102	5.3102
C6	2.5759	2.5759	3.1186	1.5209	4.6205		3.4483	2.7383	3.4483	2.7383	3.1263	2.1349	5.0018	1.0841	5.1649	5.1649	1.0842	1.0842
H7	1.0830	2.7134	2.1808	2.1902	2.7357	3.4483		1.7562	2.8759	3.7677	3.0274	2.4302	2.5763	3.8107	3.7595	3.0162	4.3015	3.6693
H8	1.0834	3.0804	2.2650	2.2613	3.3036	2.7383	1.7562		3.7677	3.8634	2.4610	2.9457	3.6860	2.7468	4.2261	3.3306	3.8013	2.7713
H9	2.7134	1.0830	2.1808	2.1902	2.7357	3.4483	2.8759	3.7677		1.7562	3.0274	2.4302	2.5763	3.8107	3.0162	3.7595	3.6693	4.3015
H10	3.0804	1.0834	2.2650	2.2613	3.3036	2.7383	3.7677	3.8634	1.7562		2.4610	2.9457	3.6860	2.7468	3.3306	4.2261	2.7713	3.8013
H11	2.1648	2.1648	1.0828	2.7004	2.1352	3.1263	3.0274	2.4610	3.0274	2.4610		3.7357	3.0430	2.6031	2.4865	2.4865	3.8617	3.8617
H12	2.2336	2.2336	3.0635	1.0830	4.2003	2.1349	2.4302	2.9457	2.4302	2.9457	3.7357		4.0935	3.0493	4.8924	4.8924	2.4795	2.4795
H13	2.8722	2.8722	2.1571	3.6716	1.0846	5.0018	2.5763	3.6860	2.5763	3.6860	3.0430	4.0935		5.0673	1.7519	1.7519	5.6417	5.6417
H14	2.7750	2.7750	2.9678	2.1699	4.4673	1.0841	3.8107	2.7468	3.8107	2.7468	2.6031	3.0493	5.0673		4.9070	4.9070	1.7496	1.7496
H15	3.5547	2.9777	2.1616	4.1750	1.0848	5.1649	3.7595	4.2261	3.0162	3.3306	2.4865	4.8924	1.7519	4.9070		1.7514	5.7187	5.9810
H16	2.9777	3.5547	2.1616	4.1750	1.0848	5.1649	3.0162	3.3306	3.7595	4.2261	2.4865	4.8924	1.7519	4.9070	1.7514		5.9810	5.7187
H17	3.5065	2.9196	3.8452	2.1609	5.3102	1.0842	4.3015	3.8013	3.6693	2.7713	3.8617	2.4795	5.6417	1.7496	5.7187	5.9810		1.7522
H18	2.9196	3.5065	3.8452	2.1609	5.3102	1.0842	3.6693	2.7713	4.3015	3.8013	3.8617	2.4795	5.6417	1.7496	5.9810	5.7187	1.7522

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	88.316	C1	C3	C5	119.091
C1	C3	H11	109.695	C1	C4	C2	88.153
C1	C4	C6	114.196	C1	C4	H12	115.128
C2	C3	C5	119.091	C2	C3	H11	109.695
C2	C4	C6	114.196	C2	C4	H12	115.128
C3	C1	C4	89.589	C3	C1	H7	110.952
C3	C1	H8	117.976	C3	C2	C4	89.589
C3	C2	H9	110.952	C3	C2	H10	117.976
C3	C5	H13	110.957	C3	C5	H15	111.306
C3	C5	H16	111.306	C4	C1	H7	111.550
C4	C1	H8	117.473	C4	C2	H9	111.550
C4	C2	H10	117.473	C4	C6	H14	111.717
C4	C6	H17	110.975	C4	C6	H18	110.975
C5	C3	H11	109.317	C6	C4	H12	108.981
H7	C1	H8	108.324	H9	C2	H10	108.324
H13	C5	H15	107.721	H13	C5	H16	107.721
H14	C6	H17	107.591	H14	C6	H18	107.591
H15	C5	H16	107.656	H17	C6	H18	107.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.207
2	C	-0.207
3	C	0.150
4	C	0.162
5	C	-0.230
6	C	-0.237
7	H	0.049
8	H	0.044
9	H	0.049
10	H	0.044
11	H	0.032
12	H	0.029
13	H	0.040
14	H	0.050
15	H	0.058
16	H	0.058
17	H	0.058
18	H	0.058

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

	x	y	z	Total
	0.002	-0.020	0.000	0.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.795	0.350	0.000
y	0.350	-41.256	0.000
z	0.000	0.000	-40.727

Traceless
	x	y	z
x	1.196	0.350	0.000
y	0.350	-0.994	0.000
z	0.000	0.000	-0.202

Polar
3z²-r²	-0.404
x²-y²	1.460
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	9.150	-0.663	0.000
y	-0.663	10.981	0.000
z	0.000	0.000	9.610

<r²> (average value of r²) Å²

<r²>	191.681
(<r²>)^1/2	13.845

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

using model chemistry: HF/Def2TZVPP

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

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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