CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-235.885468
Energy at 298.15K
HF Energy	-235.885468
Nuclear repulsion energy	251.038434

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3000	96.80
2	A'	3096	2988	55.83
3	A'	3090	2982	20.31
4	A'	3052	2946	14.70
5	A'	3045	2939	59.15
6	A'	3023	2917	46.74
7	A'	1519	1466	6.10
8	A'	1515	1462	3.10
9	A'	1503	1451	1.02
10	A'	1416	1367	2.17
11	A'	1358	1311	5.41
12	A'	1290	1244	0.28
13	A'	1255	1211	0.90
14	A'	1187	1146	0.49
15	A'	1122	1083	0.93
16	A'	1020	984	0.44
17	A'	969	935	1.31
18	A'	965	931	0.02
19	A'	903	871	0.40
20	A'	759	733	0.40
21	A'	728	703	1.13
22	A'	342	330	0.13
23	A'	265	256	0.01
24	A'	224	216	0.01
25	A"	3091	2983	10.18
26	A"	3086	2978	56.49
27	A"	3085	2977	0.86
28	A"	3041	2934	45.75
29	A"	3029	2923	9.63
30	A"	3018	2913	14.88
31	A"	1501	1448	0.04
32	A"	1500	1448	5.47
33	A"	1484	1432	0.11
34	A"	1407	1358	1.21
35	A"	1361	1314	4.82
36	A"	1297	1252	1.18
37	A"	1266	1221	0.00
38	A"	1247	1203	0.48
39	A"	1183	1141	0.10
40	A"	1116	1077	1.12
41	A"	1022	987	2.07
42	A"	886	855	0.16
43	A"	862	832	0.00
44	A"	667	644	0.37
45	A"	459	443	0.69
46	A"	322	310	0.00
47	A"	228	220	0.01
48	A"	97i	93i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36409.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 35134.7 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 TPSSh/6-31G(2df,p)

A	B	C
0.13717	0.12638	0.07772

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.512	-0.039	0.789
C2	0.512	-0.039	-0.789
C3	-0.212	1.343	0.777
C4	-0.212	1.343	-0.777
C5	-0.212	-1.164	1.522
C6	-0.212	-1.164	-1.522
H7	1.531	0.039	1.187
H8	1.531	0.039	-1.187
H9	-1.205	1.324	1.236
H10	-1.205	1.324	-1.236
H11	0.355	2.162	1.230
H12	0.355	2.162	-1.230
H13	-1.265	-1.229	1.228
H14	-1.265	-1.229	-1.228
H15	0.245	-2.143	1.331
H16	-0.190	-0.999	2.606
H17	0.245	-2.143	-1.331
H18	-0.190	-0.999	-2.606

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5789	1.5600	2.2107	1.5247	2.6702	1.0964	2.2248	2.2372	2.9848	2.2497	2.9907	2.1830	2.9400	2.1891	2.1708	2.9992	3.5974
C2	1.5789		2.2107	1.5600	2.6702	1.5247	2.2248	1.0964	2.9848	2.2372	2.9907	2.2497	2.9400	2.1830	2.9992	3.5974	2.1891	2.1708
C3	1.5600	2.2107		1.5542	2.6150	3.4013	2.2145	2.9314	1.0948	2.2453	1.0939	2.2403	2.8155	3.4270	3.5592	2.9713	4.0995	4.1144
C4	2.2107	1.5600	1.5542		3.4013	2.6150	2.9314	2.2145	2.2453	1.0948	2.2403	1.0939	3.4270	2.8155	4.0995	4.1144	3.5592	2.9713
C5	1.5247	2.6702	2.6150	3.4013		3.0435	2.1436	3.4379	2.6937	3.8446	3.3860	4.3532	1.0956	2.9454	1.0971	1.0967	3.0506	4.1309
C6	2.6702	1.5247	3.4013	2.6150	3.0435		3.4379	2.1436	3.8446	2.6937	4.3532	3.3860	2.9454	1.0956	3.0506	4.1309	1.0971	1.0967
H7	1.0964	2.2248	2.2145	2.9314	2.1436	3.4379		2.3736	3.0230	3.8739	2.4267	3.4244	3.0702	3.9059	2.5371	2.4599	3.5715	4.2920
H8	2.2248	1.0964	2.9314	2.2145	3.4379	2.1436	2.3736		3.8739	3.0230	3.4244	2.4267	3.9059	3.0702	3.5715	4.2920	2.5371	2.4599
H9	2.2372	2.9848	1.0948	2.2453	2.6937	3.8446	3.0230	3.8739		2.4725	1.7714	3.0363	2.5531	3.5484	3.7590	2.8810	4.5511	4.6028
H10	2.9848	2.2372	2.2453	1.0948	3.8446	2.6937	3.8739	3.0230	2.4725		3.0363	1.7714	3.5484	2.5531	4.5511	4.6028	3.7590	2.8810
H11	2.2497	2.9907	1.0939	2.2403	3.3860	4.3532	2.4267	3.4244	1.7714	3.0363		2.4595	3.7578	4.4902	4.3074	3.4898	5.0101	4.9997
H12	2.9907	2.2497	2.2403	1.0939	4.3532	3.3860	3.4244	2.4267	3.0363	1.7714	2.4595		4.4902	3.7578	5.0101	4.9997	4.3074	3.4898
H13	2.1830	2.9400	2.8155	3.4270	1.0956	2.9454	3.0702	3.9059	2.5531	3.5484	3.7578	4.4902		2.4561	1.7681	1.7627	3.1088	3.9883
H14	2.9400	2.1830	3.4270	2.8155	2.9454	1.0956	3.9059	3.0702	3.5484	2.5531	4.4902	3.7578	2.4561		3.1088	3.9883	1.7681	1.7627
H15	2.1891	2.9992	3.5592	4.0995	1.0971	3.0506	2.5371	3.5715	3.7590	4.5511	4.3074	5.0101	1.7681	3.1088		1.7672	2.6622	4.1227
H16	2.1708	3.5974	2.9713	4.1144	1.0967	4.1309	2.4599	4.2920	2.8810	4.6028	3.4898	4.9997	1.7627	3.9883	1.7672		4.1227	5.2115
H17	2.9992	2.1891	4.0995	3.5592	3.0506	1.0971	3.5715	2.5371	4.5511	3.7590	5.0101	4.3074	3.1088	1.7681	2.6622	4.1227		1.7672
H18	3.5974	2.1708	4.1144	2.9713	4.1309	1.0967	4.2920	2.4599	4.6028	2.8810	4.9997	3.4898	3.9883	1.7627	4.1227	5.2115	1.7672

picture of cis-1,2-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	89.546	C1	C2	C6	118.704
C1	C2	H8	111.248	C1	C3	C4	90.454
C1	C3	H9	113.699	C1	C3	H11	114.795
C1	C5	H13	111.793	C1	C5	H15	112.191
C1	C5	H16	110.754	C2	C1	C3	89.546
C2	C1	C5	118.704	C2	C1	H7	111.248
C2	C4	C3	90.454	C2	C4	H10	113.699
C2	C4	H12	114.795	C2	C6	H14	111.793
C2	C6	H17	112.191	C2	C6	H18	110.754
C3	C1	C5	115.931	C3	C1	H7	111.762
C3	C4	H10	114.797	C3	C4	H12	114.446
C4	C2	C6	115.931	C4	C2	H8	111.762
C4	C3	H9	114.797	C4	C3	H11	114.446
C5	C1	H7	108.628	C6	C2	H8	108.628
H9	C3	H11	108.066	H10	C4	H12	108.066
H13	C5	H15	107.478	H13	C5	H16	107.035
H14	C6	H17	107.478	H14	C6	H18	107.035
H15	C5	H16	107.328	H17	C6	H18	107.328

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (cis-1,2-dimethylcyclobutane)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

	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 (cis-1,2-dimethylcyclobutane)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂ (cis-1,2-dimethylcyclobutane)