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 G3

	hartrees
Energy at 0K	-235.590588
Energy at 298.15K	-235.582569
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3251	3063	0.00
2	A_g	3228	3041	0.00
3	A_g	3209	3023	0.00
4	A_g	3188	3004	0.00
5	A_g	1648	1553	0.00
6	A_g	1640	1546	0.00
7	A_g	1563	1473	0.00
8	A_g	1506	1419	0.00
9	A_g	1367	1288	0.00
10	A_g	1193	1124	0.00
11	A_g	1041	981	0.00
12	A_g	949	894	0.00
13	A_g	717	675	0.00
14	A_g	334	314	0.00
15	A_u	3251	3063	102.80
16	A_u	3213	3027	89.70
17	A_u	1645	1550	1.04
18	A_u	1626	1532	2.76
19	A_u	1433	1350	1.84
20	A_u	1270	1197	0.46
21	A_u	1097	1034	1.91
22	A_u	971	915	0.36
23	A_u	279	263	0.01
24	A_u	255	240	0.05
25	B_g	3257	3068	0.00
26	B_g	3250	3062	0.00
27	B_g	1641	1546	0.00
28	B_g	1411	1329	0.00
29	B_g	1380	1300	0.00
30	B_g	1239	1167	0.00
31	B_g	996	938	0.00
32	B_g	878	827	0.00
33	B_g	411	387	0.00
34	B_g	278	262	0.00
35	B_u	3267	3078	179.58
36	B_u	3246	3058	77.01
37	B_u	3210	3024	23.24
38	B_u	3188	3004	72.49
39	B_u	1641	1546	8.65
40	B_u	1564	1473	3.96
41	B_u	1506	1419	8.35
42	B_u	1422	1340	2.22
43	B_u	1306	1231	0.14
44	B_u	1127	1062	0.45
45	B_u	982	925	0.93
46	B_u	841	793	1.18
47	B_u	461	434	0.08
48	B_u	73i	68i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39149.5 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 36886.7 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 MP2=FULL/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at G3

	hartrees
Energy at 0K	-235.590588
Energy at 298.15K	-235.604904
HF Energy	-234.170310
Nuclear repulsion energy	250.039657

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3077	177.01
2	A'	3254	3066	35.26
3	A'	3248	3061	37.22
4	A'	3229	3043	11.53
5	A'	3210	3024	9.01
6	A'	3208	3023	14.28
7	A'	3192	3007	41.96
8	A'	3189	3005	29.34
9	A'	1653	1558	2.93
10	A'	1641	1547	2.31
11	A'	1639	1544	4.28
12	A'	1566	1475	4.37
13	A'	1564	1474	0.67
14	A'	1518	1431	2.85
15	A'	1506	1419	7.27
16	A'	1421	1339	1.53
17	A'	1366	1287	0.51
18	A'	1308	1232	0.13
19	A'	1206	1137	0.40
20	A'	1127	1061	0.26
21	A'	1044	983	0.62
22	A'	1025	966	0.40
23	A'	931	877	0.63
24	A'	856	806	0.79
25	A'	697	657	1.13
26	A'	465	438	0.03
27	A'	348	328	0.07
28	A'	103	97	0.01
29	A"	3257	3068	47.57
30	A"	3252	3064	23.09
31	A"	3250	3062	43.30
32	A"	3210	3024	85.05
33	A"	1644	1549	1.56
34	A"	1641	1546	0.19
35	A"	1625	1531	1.77
36	A"	1435	1352	1.10
37	A"	1405	1324	0.01
38	A"	1370	1291	0.12
39	A"	1252	1180	0.46
40	A"	1237	1165	0.00
41	A"	1086	1023	1.93
42	A"	979	923	0.07
43	A"	975	919	0.36
44	A"	880	829	0.07
45	A"	403	380	0.00
46	A"	278	262	0.06
47	A"	265	250	0.00
48	A"	247	233	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39235.3 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 36967.5 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 MP2=FULL/6-31G*

A	B	C
0.25595	0.07823	0.07189

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.111	1.072
C2	0.293	0.111	-1.072
C3	-0.673	0.664	0.000
C4	0.899	-0.825	0.000
C5	-0.992	2.145	0.000
C6	0.293	-2.219	0.000
H7	1.007	0.880	1.385
H8	-0.137	-0.353	1.967
H9	1.007	0.880	-1.385
H10	-0.137	-0.353	-1.967
H11	-1.602	0.083	0.000
H12	1.992	-0.899	0.000
H13	-0.069	2.733	0.000
H14	-0.801	-2.174	0.000
H15	-1.571	2.426	-0.886
H16	-1.571	2.426	0.886
H17	0.604	-2.781	-0.886
H18	0.604	-2.781	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1447	1.5454	1.5469	2.6341	2.5645	1.0960	1.0957	2.6727	3.1048	2.1772	2.2490	2.8563	2.7506	3.5596	2.9786	3.5066	2.9147
C2	2.1447		1.5454	1.5469	2.6341	2.5645	2.6727	3.1048	1.0960	1.0957	2.1772	2.2490	2.8563	2.7506	2.9786	3.5596	2.9147	3.5066
C3	1.5454	1.5454		2.1650	1.5148	3.0404	2.1883	2.2785	2.1883	2.2785	1.0960	3.0895	2.1555	2.8410	2.1674	2.1674	3.7798	3.7798
C4	1.5469	1.5469	2.1650		3.5207	1.5200	2.1998	2.2731	2.1998	2.2731	2.6605	1.0958	3.6874	2.1700	4.1782	4.1782	2.1677	2.1677
C5	2.6341	2.6341	1.5148	3.5207		4.5490	2.7415	3.2923	2.7415	3.2923	2.1501	4.2629	1.0950	4.3231	1.0949	1.0949	5.2537	5.2537
C6	2.5645	2.5645	3.0404	1.5200	4.5490		3.4692	2.7456	3.4692	2.7456	2.9814	2.1516	4.9653	1.0946	5.0831	5.0831	1.0947	1.0947
H7	1.0960	2.6727	2.1883	2.1998	2.7415	3.4692		1.7803	2.7706	3.7511	3.0599	2.4608	2.5514	3.8102	3.7678	3.0478	4.3277	3.7175
H8	1.0957	3.1048	2.2785	2.2731	3.2923	2.7456	1.7803		3.7511	3.9348	2.4912	2.9501	3.6604	2.7619	4.2332	3.3092	3.8197	2.7599
H9	2.6727	1.0960	2.1883	2.1998	2.7415	3.4692	2.7706	3.7511		1.7803	3.0599	2.4608	2.5514	3.8102	3.0478	3.7678	3.7175	4.3277
H10	3.1048	1.0957	2.2785	2.2731	3.2923	2.7456	3.7511	3.9348	1.7803		2.4912	2.9501	3.6604	2.7619	3.3092	4.2332	2.7599	3.8197
H11	2.1772	2.1772	1.0960	2.6605	2.1501	2.9814	3.0599	2.4912	3.0599	2.4912		3.7258	3.0618	2.3949	2.5054	2.5054	3.7225	3.7225
H12	2.2490	2.2490	3.0895	1.0958	4.2629	2.1516	2.4608	2.9501	2.4608	2.9501	3.7258		4.1763	3.0702	4.9540	4.9540	2.5007	2.5007
H13	2.8563	2.8563	2.1555	3.6874	1.0950	4.9653	2.5514	3.6604	2.5514	3.6604	3.0618	4.1763		4.9615	1.7709	1.7709	5.6257	5.6257
H14	2.7506	2.7506	2.8410	2.1700	4.3231	1.0946	3.8102	2.7619	3.8102	2.7619	2.3949	3.0702	4.9615		4.7478	4.7478	1.7688	1.7688
H15	3.5596	2.9786	2.1674	4.1782	1.0949	5.0831	3.7678	4.2332	3.0478	3.3092	2.5054	4.9540	1.7709	4.7478		1.7712	5.6439	5.9155
H16	2.9786	3.5596	2.1674	4.1782	1.0949	5.0831	3.0478	3.3092	3.7678	4.2332	2.5054	4.9540	1.7709	4.7478	1.7712		5.9155	5.6439
H17	3.5066	2.9147	3.7798	2.1677	5.2537	1.0947	4.3277	3.8197	3.7175	2.7599	3.7225	2.5007	5.6257	1.7688	5.6439	5.9155		1.7721
H18	2.9147	3.5066	3.7798	2.1677	5.2537	1.0947	3.7175	2.7599	4.3277	3.8197	3.7225	2.5007	5.6257	1.7688	5.9155	5.6439	1.7721

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	118.702
C1	C3	H11	110.114	C1	C4	C2	88.265
C1	C4	C6	114.414	C1	C4	H12	114.740
C2	C3	C5	118.702	C2	C3	H11	110.114
C2	C4	C6	114.414	C2	C4	H12	114.740
C3	C1	C4	89.366	C3	C1	H7	111.722
C3	C1	H8	117.375	C3	C2	C4	89.366
C3	C2	H9	111.722	C3	C2	H10	117.375
C3	C5	H13	111.039	C3	C5	H15	111.168
C3	C5	H16	111.168	C4	C1	H7	112.019
C4	C1	H8	117.110	C4	C2	H9	112.019
C4	C2	H10	117.110	C4	C6	H14	111.558
C4	C6	H17	110.956	C4	C6	H18	110.956
C5	C3	H11	109.275	C6	C4	H12	109.171
H7	C1	H8	108.328	H9	C2	H10	108.328
H13	C5	H15	107.772	H13	C5	H16	107.772
H14	C6	H17	107.656	H14	C6	H18	107.656
H15	C5	H16	107.759	H17	C6	H18	107.890

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: G3

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: G3

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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