CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-234.951677
Energy at 298.15K
HF Energy	-234.165910
Nuclear repulsion energy	252.074958

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3012	60.36
2	A'	3182	3001	33.00
3	A'	3182	3000	19.99
4	A'	3119	2941	10.70
5	A'	3114	2937	51.82
6	A'	3098	2921	30.72
7	A'	1572	1482	4.78
8	A'	1567	1478	9.91
9	A'	1561	1472	1.43
10	A'	1468	1384	6.34
11	A'	1408	1328	2.16
12	A'	1331	1255	0.07
13	A'	1296	1222	1.70
14	A'	1236	1165	0.94
15	A'	1168	1101	0.43
16	A'	1061	1000	0.45
17	A'	1007	950	1.64
18	A'	1000	943	0.34
19	A'	942	888	0.59
20	A'	792	747	0.47
21	A'	765	722	1.61
22	A'	369	348	0.24
23	A'	299	282	0.03
24	A'	245	231	0.02
25	A"	3184	3002	7.31
26	A"	3178	2997	35.13
27	A"	3165	2985	1.26
28	A"	3110	2933	34.13
29	A"	3101	2925	9.07
30	A"	3093	2917	10.93
31	A"	1553	1465	4.52
32	A"	1551	1463	3.31
33	A"	1537	1449	1.65
34	A"	1460	1376	2.45
35	A"	1404	1324	1.79
36	A"	1337	1260	0.22
37	A"	1287	1214	0.03
38	A"	1274	1201	0.64
39	A"	1216	1147	0.30
40	A"	1151	1086	2.01
41	A"	1057	997	1.93
42	A"	920	868	0.28
43	A"	888	837	0.01
44	A"	683	644	0.44
45	A"	472	445	0.99
46	A"	337	318	0.02
47	A"	243	229	0.01
48	A"	125i	118i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37525.2 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 35386.2 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 MP2/6-31G*

A	B	C
0.13843	0.12770	0.07868

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.511	-0.039	0.786
C2	0.511	-0.039	-0.786
C3	-0.212	1.335	0.775
C4	-0.212	1.335	-0.775
C5	-0.212	-1.158	1.520
C6	-0.212	-1.158	-1.520
H7	1.530	0.039	1.184
H8	1.530	0.039	-1.184
H9	-1.204	1.314	1.235
H10	-1.204	1.314	-1.235
H11	0.354	2.154	1.228
H12	0.354	2.154	-1.228
H13	-1.262	-1.219	1.226
H14	-1.262	-1.219	-1.226
H15	0.243	-2.136	1.334
H16	-0.188	-0.985	2.601
H17	0.243	-2.136	-1.334
H18	-0.188	-0.985	-2.601

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5717	1.5530	2.2016	1.5208	2.6628	1.0965	2.2188	2.2308	2.9764	2.2425	2.9816	2.1751	2.9302	2.1842	2.1625	2.9941	3.5848
C2	1.5717		2.2016	1.5530	2.6628	1.5208	2.2188	1.0965	2.9764	2.2308	2.9816	2.2425	2.9302	2.1751	2.9941	3.5848	2.1842	2.1625
C3	1.5530	2.2016		1.5495	2.6022	3.3884	2.2092	2.9239	1.0946	2.2419	1.0936	2.2366	2.7984	3.4105	3.5457	2.9526	4.0873	4.0960
C4	2.2016	1.5530	1.5495		3.3884	2.6022	2.9239	2.2092	2.2419	1.0946	2.2366	1.0936	3.4105	2.7984	4.0873	4.0960	3.5457	2.9526
C5	1.5208	2.6628	2.6022	3.3884		3.0397	2.1399	3.4315	2.6790	3.8323	3.3722	4.3404	1.0927	2.9410	1.0948	1.0947	3.0512	4.1241
C6	2.6628	1.5208	3.3884	2.6022	3.0397		3.4315	2.1399	3.8323	2.6790	4.3404	3.3722	2.9410	1.0927	3.0512	4.1241	1.0948	1.0947
H7	1.0965	2.2188	2.2092	2.9239	2.1399	3.4315		2.3674	3.0175	3.8670	2.4198	3.4163	3.0629	3.8972	2.5320	2.4510	3.5677	4.2803
H8	2.2188	1.0965	2.9239	2.2092	3.4315	2.1399	2.3674		3.8670	3.0175	3.4163	2.4198	3.8972	3.0629	3.5677	4.2803	2.5320	2.4510
H9	2.2308	2.9764	1.0946	2.2419	2.6790	3.8323	3.0175	3.8670		2.4704	1.7707	3.0338	2.5335	3.5323	3.7430	2.8606	4.5389	4.5860
H10	2.9764	2.2308	2.2419	1.0946	3.8323	2.6790	3.8670	3.0175	2.4704		3.0338	1.7707	3.5323	2.5335	4.5389	4.5860	3.7430	2.8606
H11	2.2425	2.9816	1.0936	2.2366	3.3722	4.3404	2.4198	3.4163	1.7707	3.0338		2.4566	3.7400	4.4736	4.2927	3.4682	4.9983	4.9805
H12	2.9816	2.2425	2.2366	1.0936	4.3404	3.3722	3.4163	2.4198	3.0338	1.7707	2.4566		4.4736	3.7400	4.9983	4.9805	4.2927	3.4682
H13	2.1751	2.9302	2.7984	3.4105	1.0927	2.9410	3.0629	3.8972	2.5335	3.5323	3.7400	4.4736		2.4527	1.7663	1.7600	3.1088	3.9818
H14	2.9302	2.1751	3.4105	2.7984	2.9410	1.0927	3.8972	3.0629	3.5323	2.5335	4.4736	3.7400	2.4527		3.1088	3.9818	1.7663	1.7600
H15	2.1842	2.9941	3.5457	4.0873	1.0948	3.0512	2.5320	3.5677	3.7430	4.5389	4.2927	4.9983	1.7663	3.1088		1.7649	2.6683	4.1223
H16	2.1625	3.5848	2.9526	4.0960	1.0947	4.1241	2.4510	4.2803	2.8606	4.5860	3.4682	4.9805	1.7600	3.9818	1.7649		4.1223	5.2011
H17	2.9941	2.1842	4.0873	3.5457	3.0512	1.0948	3.5677	2.5320	4.5389	3.7430	4.9983	4.2927	3.1088	1.7663	2.6683	4.1223		1.7649
H18	3.5848	2.1625	4.0960	2.9526	4.1241	1.0947	4.2803	2.4510	4.5860	2.8606	4.9805	3.4682	3.9818	1.7600	4.1223	5.2011	1.7649

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	118.858
C1	C2	H8	111.274	C1	C3	C4	90.409
C1	C3	H9	113.702	C1	C3	H11	114.733
C1	C5	H13	111.617	C1	C5	H15	112.218
C1	C5	H16	110.484	C2	C1	C3	89.591
C2	C1	C5	118.858	C2	C1	H7	111.274
C2	C4	C3	90.409	C2	C4	H10	113.702
C2	C4	H12	114.733	C2	C6	H14	111.617
C2	C6	H17	112.218	C2	C6	H18	110.484
C3	C1	C5	115.674	C3	C1	H7	111.833
C3	C4	H10	114.874	C3	C4	H12	114.502
C4	C2	C6	115.674	C4	C2	H8	111.833
C4	C3	H9	114.874	C4	C3	H11	114.502
C5	C1	H7	108.603	C6	C2	H8	108.603
H9	C3	H11	108.038	H10	C4	H12	108.038
H13	C5	H15	107.702	H13	C5	H16	107.149
H14	C6	H17	107.702	H14	C6	H18	107.149
H15	C5	H16	107.435	H17	C6	H18	107.435

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H12 (cis-1,2-dimethylcyclobutane)

using model chemistry: MP2/6-31G*

States and conformations

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