CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.524687
Energy at 298.15K
HF Energy	-235.266012
Nuclear repulsion energy	251.473328

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	2995	101.58
2	A'	3149	2989	28.97
3	A'	3142	2982	21.92
4	A'	3098	2940	15.28
5	A'	3089	2932	54.77
6	A'	3073	2917	40.03
7	A'	1558	1479	4.90
8	A'	1554	1475	7.53
9	A'	1548	1469	1.00
10	A'	1459	1385	3.92
11	A'	1396	1325	3.56
12	A'	1322	1255	0.15
13	A'	1287	1221	1.22
14	A'	1218	1156	0.80
15	A'	1146	1088	0.64
16	A'	1050	997	0.52
17	A'	999	948	1.19
18	A'	982	932	0.38
19	A'	923	876	0.42
20	A'	778	739	0.38
21	A'	754	716	1.38
22	A'	362	344	0.20
23	A'	284	270	0.02
24	A'	234	222	0.02
25	A"	3142	2983	13.66
26	A"	3138	2979	43.87
27	A"	3133	2974	1.57
28	A"	3088	2931	42.80
29	A"	3074	2917	10.74
30	A"	3068	2912	10.90
31	A"	1540	1462	3.26
32	A"	1539	1461	3.68
33	A"	1525	1448	0.82
34	A"	1451	1378	1.85
35	A"	1397	1326	3.13
36	A"	1329	1261	0.72
37	A"	1291	1226	0.03
38	A"	1268	1204	0.53
39	A"	1209	1148	0.22
40	A"	1141	1083	1.89
41	A"	1045	992	1.91
42	A"	915	868	0.22
43	A"	878	833	0.02
44	A"	683	648	0.40
45	A"	473	449	0.82
46	A"	337	320	0.01
47	A"	240	228	0.01
48	A"	104i	99i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37179.3 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35290.6 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 B2PLYP/6-31G*

A	B	C
0.13769	0.12689	0.07807

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.510	-0.037	0.785
C2	0.510	-0.037	-0.785
C3	-0.211	1.341	0.776
C4	-0.211	1.341	-0.776
C5	-0.211	-1.163	1.513
C6	-0.211	-1.163	-1.513
H7	1.530	0.036	1.178
H8	1.530	0.036	-1.178
H9	-1.208	1.321	1.227
H10	-1.208	1.321	-1.227
H11	0.349	2.157	1.238
H12	0.349	2.157	-1.238
H13	-1.251	-1.256	1.186
H14	-1.251	-1.256	-1.186
H15	0.279	-2.129	1.353
H16	-0.223	-0.971	2.591
H17	0.279	-2.129	-1.353
H18	-0.223	-0.971	-2.591

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5695	1.5550	2.2028	1.5234	2.6592	1.0952	2.2131	2.2339	2.9734	2.2463	2.9885	2.1793	2.9105	2.1805	2.1619	3.0002	3.5788
C2	1.5695		2.2028	1.5550	2.6592	1.5234	2.2131	1.0952	2.9734	2.2339	2.9885	2.2463	2.9105	2.1793	3.0002	3.5788	2.1805	2.1619
C3	1.5550	2.2028		1.5511	2.6106	3.3927	2.2121	2.9237	1.0943	2.2368	1.0931	2.2439	2.8274	3.4164	3.5516	2.9396	4.1001	4.0841
C4	2.2028	1.5550	1.5511		3.3927	2.6106	2.9237	2.2121	2.2368	1.0943	2.2439	1.0931	3.4164	2.8274	4.1001	4.0841	3.5516	2.9396
C5	1.5234	2.6592	2.6106	3.3927		3.0270	2.1407	3.4228	2.6921	3.8307	3.3790	4.3488	1.0942	2.8939	1.0948	1.0950	3.0641	4.1094
C6	2.6592	1.5234	3.3927	2.6106	3.0270		3.4228	2.1407	3.8307	2.6921	4.3488	3.3790	2.8939	1.0942	3.0641	4.1094	1.0948	1.0950
H7	1.0952	2.2131	2.2121	2.9237	2.1407	3.4228		2.3563	3.0242	3.8636	2.4279	3.4246	3.0665	3.8717	2.5071	2.4665	3.5583	4.2774
H8	2.2131	1.0952	2.9237	2.2121	3.4228	2.1407	2.3563		3.8636	3.0242	3.4246	2.4279	3.8717	3.0665	3.5583	4.2774	2.5071	2.4665
H9	2.2339	2.9734	1.0943	2.2368	2.6921	3.8307	3.0242	3.8636		2.4536	1.7678	3.0330	2.5779	3.5303	3.7589	2.8433	4.5572	4.5608
H10	2.9734	2.2339	2.2368	1.0943	3.8307	2.6921	3.8636	3.0242	2.4536		3.0330	1.7678	3.5303	2.5779	4.5572	4.5608	3.7589	2.8433
H11	2.2463	2.9885	1.0931	2.2439	3.3790	4.3488	2.4279	3.4246	1.7678	3.0330		2.4756	3.7706	4.4819	4.2888	3.4563	5.0092	4.9776
H12	2.9885	2.2463	2.2439	1.0931	4.3488	3.3790	3.4246	2.4279	3.0330	1.7678	2.4756		4.4819	3.7706	5.0092	4.9776	4.2888	3.4563
H13	2.1793	2.9105	2.8274	3.4164	1.0942	2.8939	3.0665	3.8717	2.5779	3.5303	3.7706	4.4819		2.3711	1.7692	1.7649	3.0896	3.9247
H14	2.9105	2.1793	3.4164	2.8274	2.8939	1.0942	3.8717	3.0665	3.5303	2.5779	4.4819	3.7706	2.3711		3.0896	3.9247	1.7692	1.7649
H15	2.1805	3.0002	3.5516	4.1001	1.0948	3.0641	2.5071	3.5583	3.7589	4.5572	4.2888	5.0092	1.7692	3.0896		1.7684	2.7057	4.1413
H16	2.1619	3.5788	2.9396	4.0841	1.0950	4.1094	2.4665	4.2774	2.8433	4.5608	3.4563	4.9776	1.7649	3.9247	1.7684		4.1413	5.1828
H17	3.0002	2.1805	4.1001	3.5516	3.0641	1.0948	3.5583	2.5071	4.5572	3.7589	5.0092	4.2888	3.0896	1.7692	2.7057	4.1413		1.7684
H18	3.5788	2.1619	4.0841	2.9396	4.1094	1.0950	4.2774	2.4665	4.5608	2.8433	4.9776	3.4563	3.9247	1.7649	4.1413	5.1828	1.7684

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	89.662	C1	C2	C6	118.580
C1	C2	H8	111.053	C1	C3	C4	90.338
C1	C3	H9	113.828	C1	C3	H11	114.930
C1	C5	H13	111.679	C1	C5	H15	111.735
C1	C5	H16	110.242	C2	C1	C3	89.662
C2	C1	C5	118.580	C2	C1	H7	111.053
C2	C4	C3	90.338	C2	C4	H10	113.828
C2	C4	H12	114.930	C2	C6	H14	111.679
C2	C6	H17	111.735	C2	C6	H18	110.242
C3	C1	C5	115.996	C3	C1	H7	111.998
C3	C4	H10	114.353	C3	C4	H12	115.017
C4	C2	C6	115.996	C4	C2	H8	111.998
C4	C3	H9	114.353	C4	C3	H11	115.017
C5	C1	H7	108.570	C6	C2	H8	108.570
H9	C3	H11	107.834	H10	C4	H12	107.834
H13	C5	H15	107.837	H13	C5	H16	107.444
H14	C6	H17	107.837	H14	C6	H18	107.444
H15	C5	H16	107.716	H17	C6	H18	107.716

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.109
2	C	-0.109
3	C	-0.305
4	C	-0.305
5	C	-0.465
6	C	-0.465
7	H	0.139
8	H	0.139
9	H	0.146
10	H	0.146
11	H	0.148
12	H	0.148
13	H	0.147
14	H	0.147
15	H	0.149
16	H	0.151
17	H	0.149
18	H	0.151

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.101	-0.023	0.000
y	-0.023	9.210	0.000
z	0.000	0.000	9.329

<r²> (average value of r²) Å²

<r²>	176.010
(<r²>)^1/2	13.267

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

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

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