CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-235.038671
Energy at 298.15K
HF Energy	-234.205347
Nuclear repulsion energy	251.810702

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3010	85.40
2	A'	3161	3004	25.42
3	A'	3152	2995	20.14
4	A'	3099	2945	15.55
5	A'	3092	2939	54.59
6	A'	3069	2916	34.63
7	A'	1546	1469	1.15
8	A'	1544	1467	21.63
9	A'	1540	1463	2.24
10	A'	1445	1373	11.97
11	A'	1385	1316	1.32
12	A'	1300	1235	0.40
13	A'	1271	1207	2.65
14	A'	1215	1155	1.49
15	A'	1156	1098	0.54
16	A'	1045	993	0.64
17	A'	994	945	1.83
18	A'	984	935	0.61
19	A'	929	883	0.60
20	A'	781	742	0.71
21	A'	751	714	1.69
22	A'	365	347	0.20
23	A'	299	285	0.03
24	A'	245	233	0.01
25	A"	3155	2998	10.49
26	A"	3149	2992	35.74
27	A"	3143	2987	1.50
28	A"	3086	2933	42.88
29	A"	3081	2927	6.83
30	A"	3064	2912	14.66
31	A"	1526	1450	8.98
32	A"	1525	1449	0.42
33	A"	1512	1437	5.16
34	A"	1436	1365	4.32
35	A"	1379	1311	1.11
36	A"	1302	1237	0.03
37	A"	1261	1198	0.33
38	A"	1236	1175	0.42
39	A"	1196	1136	0.28
40	A"	1130	1074	2.33
41	A"	1041	990	1.65
42	A"	904	859	0.27
43	A"	872	829	0.02
44	A"	673	639	0.76
45	A"	462	439	0.91
46	A"	331	315	0.01
47	A"	232	220	0.01
48	A"	139i	132i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37045.5 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 35204.3 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 MP2/6-311G*

A	B	C
0.13810	0.12741	0.07851

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.512	-0.040	0.788
C2	0.512	-0.040	-0.788
C3	-0.212	1.337	0.777
C4	-0.212	1.337	-0.777
C5	-0.212	-1.159	1.521
C6	-0.212	-1.159	-1.521
H7	1.532	0.040	1.184
H8	1.532	0.040	-1.184
H9	-1.205	1.315	1.237
H10	-1.205	1.315	-1.237
H11	0.355	2.155	1.230
H12	0.355	2.155	-1.230
H13	-1.263	-1.220	1.229
H14	-1.263	-1.220	-1.229
H15	0.242	-2.138	1.337
H16	-0.188	-0.985	2.602
H17	0.242	-2.138	-1.337
H18	-0.188	-0.985	-2.602

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5754	1.5561	2.2065	1.5216	2.6663	1.0965	2.2209	2.2326	2.9803	2.2444	2.9853	2.1772	2.9349	2.1853	2.1623	2.9980	3.5880
C2	1.5754		2.2065	1.5561	2.6663	1.5216	2.2209	1.0965	2.9803	2.2326	2.9853	2.2444	2.9349	2.1772	2.9980	3.5880	2.1853	2.1623
C3	1.5561	2.2065		1.5532	2.6048	3.3928	2.2113	2.9270	1.0943	2.2450	1.0932	2.2394	2.8016	3.4158	3.5490	2.9543	4.0925	4.1000
C4	2.2065	1.5561	1.5532		3.3928	2.6048	2.9270	2.2113	2.2450	1.0943	2.2394	1.0932	3.4158	2.8016	4.0925	4.1000	3.5490	2.9543
C5	1.5216	2.6663	2.6048	3.3928		3.0429	2.1428	3.4346	2.6802	3.8355	3.3744	4.3440	1.0926	2.9455	1.0947	1.0945	3.0552	4.1271
C6	2.6663	1.5216	3.3928	2.6048	3.0429		3.4346	2.1428	3.8355	2.6802	4.3440	3.3744	2.9455	1.0926	3.0552	4.1271	1.0947	1.0945
H7	1.0965	2.2209	2.2113	2.9270	2.1428	3.4346		2.3677	3.0191	3.8694	2.4209	3.4182	3.0660	3.9015	2.5356	2.4532	3.5721	4.2824
H8	2.2209	1.0965	2.9270	2.2113	3.4346	2.1428	2.3677		3.8694	3.0191	3.4182	2.4209	3.9015	3.0660	3.5721	4.2824	2.5356	2.4532
H9	2.2326	2.9803	1.0943	2.2450	2.6802	3.8355	3.0191	3.8694		2.4739	1.7713	3.0367	2.5352	3.5370	3.7444	2.8615	4.5426	4.5893
H10	2.9803	2.2326	2.2450	1.0943	3.8355	2.6802	3.8694	3.0191	2.4739		3.0367	1.7713	3.5370	2.5352	4.5426	4.5893	3.7444	2.8615
H11	2.2444	2.9853	1.0932	2.2394	3.3744	4.3440	2.4209	3.4182	1.7713	3.0367		2.4593	3.7425	4.4781	4.2954	3.4698	5.0026	4.9837
H12	2.9853	2.2444	2.2394	1.0932	4.3440	3.3744	3.4182	2.4209	3.0367	1.7713	2.4593		4.4781	3.7425	5.0026	4.9837	4.2954	3.4698
H13	2.1772	2.9349	2.8016	3.4158	1.0926	2.9455	3.0660	3.9015	2.5352	3.5370	3.7425	4.4781		2.4589	1.7660	1.7594	3.1134	3.9863
H14	2.9349	2.1772	3.4158	2.8016	2.9455	1.0926	3.9015	3.0660	3.5370	2.5352	4.4781	3.7425	2.4589		3.1134	3.9863	1.7660	1.7594
H15	2.1853	2.9980	3.5490	4.0925	1.0947	3.0552	2.5356	3.5721	3.7444	4.5426	4.2954	5.0026	1.7660	3.1134		1.7641	2.6738	4.1263
H16	2.1623	3.5880	2.9543	4.1000	1.0945	4.1271	2.4532	4.2824	2.8615	4.5893	3.4698	4.9837	1.7594	3.9863	1.7641		4.1263	5.2038
H17	2.9980	2.1853	4.0925	3.5490	3.0552	1.0947	3.5721	2.5356	4.5426	3.7444	5.0026	4.2954	3.1134	1.7660	2.6738	4.1263		1.7641
H18	3.5880	2.1623	4.1000	2.9543	4.1271	1.0945	4.2824	2.4532	4.5893	2.8615	4.9837	3.4698	3.9863	1.7594	4.1263	5.2038	1.7641

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	89.591	C1	C2	C6	118.830
C1	C2	H8	111.179	C1	C3	C4	90.409
C1	C3	H9	113.636	C1	C3	H11	114.681
C1	C5	H13	111.735	C1	C5	H15	112.264
C1	C5	H16	110.423	C2	C1	C3	89.591
C2	C1	C5	118.830	C2	C1	H7	111.179
C2	C4	C3	90.409	C2	C4	H10	113.636
C2	C4	H12	114.681	C2	C6	H14	111.735
C2	C6	H17	112.264	C2	C6	H18	110.423
C3	C1	C5	115.628	C3	C1	H7	111.779
C3	C4	H10	114.880	C3	C4	H12	114.484
C4	C2	C6	115.628	C4	C2	H8	111.779
C4	C3	H9	114.880	C4	C3	H11	114.484
C5	C1	H7	108.778	C6	C2	H8	108.778
H9	C3	H11	108.141	H10	C4	H12	108.141
H13	C5	H15	107.684	H13	C5	H16	107.114
H14	C6	H17	107.684	H14	C6	H18	107.114
H15	C5	H16	107.377	H17	C6	H18	107.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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