CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-235.548592
Energy at 298.15K
HF Energy	-235.548592
Nuclear repulsion energy	252.048005

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	2996	81.29
2	A'	3144	2988	40.46
3	A'	3139	2983	15.56
4	A'	3093	2940	13.59
5	A'	3086	2933	52.21
6	A'	3064	2912	40.48
7	A'	1535	1459	7.61
8	A'	1530	1454	7.64
9	A'	1525	1449	2.55
10	A'	1437	1366	6.72
11	A'	1382	1313	2.94
12	A'	1311	1246	0.07
13	A'	1278	1214	1.50
14	A'	1215	1154	1.19
15	A'	1151	1094	0.66
16	A'	1044	992	0.56
17	A'	996	946	1.60
18	A'	987	938	0.74
19	A'	927	881	0.85
20	A'	782	743	0.61
21	A'	748	711	1.91
22	A'	358	340	0.28
23	A'	281	267	0.02
24	A'	231	220	0.02
25	A"	3138	2982	5.15
26	A"	3136	2980	48.56
27	A"	3131	2976	0.62
28	A"	3083	2930	40.00
29	A"	3071	2918	8.56
30	A"	3059	2907	12.49
31	A"	1516	1440	1.01
32	A"	1514	1439	7.57
33	A"	1500	1426	1.66
34	A"	1432	1361	3.44
35	A"	1380	1312	1.83
36	A"	1317	1252	0.26
37	A"	1280	1217	0.13
38	A"	1258	1196	0.72
39	A"	1199	1140	0.44
40	A"	1133	1077	2.35
41	A"	1043	991	2.88
42	A"	904	859	0.28
43	A"	883	839	0.00
44	A"	677	643	0.56
45	A"	471	447	1.18
46	A"	335	318	0.02
47	A"	237	225	0.01
48	A"	101i	96i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36995.0 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 35156.4 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 PBE1PBE/6-31G*

A	B	C
0.13832	0.12774	0.07855

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.508	-0.036	0.782
C2	0.508	-0.036	-0.782
C3	-0.210	1.337	0.773
C4	-0.210	1.337	-0.773
C5	-0.210	-1.160	1.507
C6	-0.210	-1.160	-1.507
H7	1.529	0.038	1.175
H8	1.529	0.038	-1.175
H9	-1.208	1.317	1.225
H10	-1.208	1.317	-1.225
H11	0.350	2.155	1.236
H12	0.350	2.155	-1.236
H13	-1.252	-1.255	1.179
H14	-1.252	-1.255	-1.179
H15	0.280	-2.128	1.346
H16	-0.223	-0.971	2.587
H17	0.280	-2.128	-1.346
H18	-0.223	-0.971	-2.587

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5643	1.5496	2.1950	1.5182	2.6495	1.0967	2.2091	2.2297	2.9669	2.2431	2.9832	2.1777	2.9039	2.1780	2.1602	2.9923	3.5721
C2	1.5643		2.1950	1.5496	2.6495	1.5182	2.2091	1.0967	2.9669	2.2297	2.9832	2.2431	2.9039	2.1777	2.9923	3.5721	2.1780	2.1602
C3	1.5496	2.1950		1.5452	2.6028	3.3811	2.2081	2.9169	1.0958	2.2328	1.0945	2.2402	2.8232	3.4081	3.5456	2.9356	4.0902	4.0759
C4	2.1950	1.5496	1.5452		3.3811	2.6028	2.9169	2.2081	2.2328	1.0958	2.2402	1.0945	3.4081	2.8232	4.0902	4.0759	3.5456	2.9356
C5	1.5182	2.6495	2.6028	3.3811		3.0141	2.1379	3.4141	2.6851	3.8199	3.3728	4.3392	1.0963	2.8830	1.0965	1.0966	3.0519	4.0985
C6	2.6495	1.5182	3.3811	2.6028	3.0141		3.4141	2.1379	3.8199	2.6851	4.3392	3.3728	2.8830	1.0963	3.0519	4.0985	1.0965	1.0966
H7	1.0967	2.2091	2.2081	2.9169	2.1379	3.4141		2.3509	3.0219	3.8587	2.4240	3.4189	3.0672	3.8669	2.5056	2.4660	3.5504	4.2714
H8	2.2091	1.0967	2.9169	2.2081	3.4141	2.1379	2.3509		3.8587	3.0219	3.4189	2.4240	3.8669	3.0672	3.5504	4.2714	2.5056	2.4660
H9	2.2297	2.9669	1.0958	2.2328	2.6851	3.8199	3.0219	3.8587		2.4492	1.7696	3.0311	2.5726	3.5207	3.7539	2.8387	4.5479	4.5531
H10	2.9669	2.2297	2.2328	1.0958	3.8199	2.6851	3.8587	3.0219	2.4492		3.0311	1.7696	3.5207	2.5726	4.5479	4.5531	3.7539	2.8387
H11	2.2431	2.9832	1.0945	2.2402	3.3728	4.3392	2.4240	3.4189	1.7696	3.0311		2.4727	3.7681	4.4757	4.2844	3.4529	5.0011	4.9716
H12	2.9832	2.2431	2.2402	1.0945	4.3392	3.3728	3.4189	2.4240	3.0311	1.7696	2.4727		4.4757	3.7681	5.0011	4.9716	4.2844	3.4529
H13	2.1777	2.9039	2.8232	3.4081	1.0963	2.8830	3.0672	3.8669	2.5726	3.5207	3.7681	4.4757		2.3590	1.7709	1.7665	3.0798	3.9149
H14	2.9039	2.1777	3.4081	2.8232	2.8830	1.0963	3.8669	3.0672	3.5207	2.5726	4.4757	3.7681	2.3590		3.0798	3.9149	1.7709	1.7665
H15	2.1780	2.9923	3.5456	4.0902	1.0965	3.0519	2.5056	3.5504	3.7539	4.5479	4.2844	5.0011	1.7709	3.0798		1.7700	2.6913	4.1302
H16	2.1602	3.5721	2.9356	4.0759	1.0966	4.0985	2.4660	4.2714	2.8387	4.5531	3.4529	4.9716	1.7665	3.9149	1.7700		4.1302	5.1742
H17	2.9923	2.1780	4.0902	3.5456	3.0519	1.0965	3.5504	2.5056	4.5479	3.7539	5.0011	4.2844	3.0798	1.7709	2.6913	4.1302		1.7700
H18	3.5721	2.1602	4.0759	2.9356	4.0985	1.0966	4.2714	2.4660	4.5531	2.8387	4.9716	3.4529	3.9149	1.7665	4.1302	5.1742	1.7700

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	89.647	C1	C2	C6	118.521
C1	C2	H8	111.016	C1	C3	C4	90.353
C1	C3	H9	113.780	C1	C3	H11	114.973
C1	C5	H13	111.792	C1	C5	H15	111.802
C1	C5	H16	110.369	C2	C1	C3	89.647
C2	C1	C5	118.521	C2	C1	H7	111.016
C2	C4	C3	90.353	C2	C4	H10	113.780
C2	C4	H12	114.973	C2	C6	H14	111.792
C2	C6	H17	111.802	C2	C6	H18	110.369
C3	C1	C5	116.079	C3	C1	H7	111.971
C3	C4	H10	114.360	C3	C4	H12	115.068
C4	C2	C6	116.079	C4	C2	H8	111.971
C4	C3	H9	114.360	C4	C3	H11	115.068
C5	C1	H7	108.611	C6	C2	H8	108.611
H9	C3	H11	107.780	H10	C4	H12	107.780
H13	C5	H15	107.725	H13	C5	H16	107.330
H14	C6	H17	107.725	H14	C6	H18	107.330
H15	C5	H16	107.617	H17	C6	H18	107.617

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.131
2	C	-0.131
3	C	-0.341
4	C	-0.341
5	C	-0.526
6	C	-0.526
7	H	0.159
8	H	0.159
9	H	0.165
10	H	0.165
11	H	0.167
12	H	0.167
13	H	0.166
14	H	0.166
15	H	0.170
16	H	0.172
17	H	0.170
18	H	0.172

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.125	-0.013	0.000	0.126
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.842	0.216	0.000
y	0.216	-39.953	0.000
z	0.000	0.000	-39.769

Traceless
	x	y	z
x	1.019	0.216	0.000
y	0.216	-0.647	0.000
z	0.000	0.000	-0.372

Polar
3z²-r²	-0.743
x²-y²	1.111
xy	0.216
xz	0.000
yz	0.000

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

	x	y	z
x	8.154	-0.013	0.000
y	-0.013	9.302	0.000
z	0.000	0.000	9.410

<r²> (average value of r²) Å²

<r²>	174.903
(<r²>)^1/2	13.225

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

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