CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-235.644978
Energy at 298.15K
HF Energy	-235.644978
Nuclear repulsion energy	252.677292

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3005	78.56
2	A'	3113	2992	45.03
3	A'	3107	2986	19.90
4	A'	3071	2951	14.43
5	A'	3064	2945	49.69
6	A'	3039	2920	39.88
7	A'	1499	1441	6.55
8	A'	1497	1439	6.83
9	A'	1492	1434	6.15
10	A'	1407	1352	7.82
11	A'	1364	1311	2.20
12	A'	1289	1239	0.25
13	A'	1257	1208	1.79
14	A'	1196	1150	0.90
15	A'	1139	1095	1.01
16	A'	1029	989	0.65
17	A'	981	943	1.69
18	A'	974	936	0.53
19	A'	915	879	0.68
20	A'	773	743	0.68
21	A'	738	710	1.50
22	A'	355	342	0.18
23	A'	270	259	0.01
24	A'	227	219	0.01
25	A"	3108	2987	12.64
26	A"	3104	2983	38.58
27	A"	3103	2982	3.98
28	A"	3060	2941	42.94
29	A"	3048	2930	7.68
30	A"	3034	2916	13.93
31	A"	1482	1424	1.29
32	A"	1481	1423	7.09
33	A"	1469	1412	2.92
34	A"	1402	1348	4.42
35	A"	1364	1311	0.98
36	A"	1297	1247	0.01
37	A"	1269	1220	0.10
38	A"	1244	1196	0.51
39	A"	1187	1141	0.20
40	A"	1119	1076	1.73
41	A"	1033	992	2.47
42	A"	894	859	0.18
43	A"	873	839	0.00
44	A"	675	648	0.83
45	A"	469	451	0.79
46	A"	333	320	0.00
47	A"	232	223	0.02
48	A"	101i	97i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36550.2 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 35128.4 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 HSEh1PBE/cc-pVTZ

A	B	C
0.13907	0.12824	0.07888

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.506	-0.037	0.781
C2	0.506	-0.037	-0.781
C3	-0.210	1.334	0.771
C4	-0.210	1.334	-0.771
C5	-0.210	-1.157	1.505
C6	-0.210	-1.157	-1.505
H7	1.524	0.037	1.171
H8	1.524	0.037	-1.171
H9	-1.204	1.314	1.222
H10	-1.204	1.314	-1.222
H11	0.350	2.148	1.233
H12	0.350	2.148	-1.233
H13	-1.247	-1.253	1.178
H14	-1.247	-1.253	-1.178
H15	0.280	-2.121	1.348
H16	-0.224	-0.966	2.581
H17	0.280	-2.121	-1.348
H18	-0.224	-0.966	-2.581

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5620	1.5465	2.1913	1.5133	2.6440	1.0924	2.2024	2.2231	2.9596	2.2371	2.9758	2.1705	2.8966	2.1716	2.1527	2.9877	3.5631
C2	1.5620		2.1913	1.5465	2.6440	1.5133	2.2024	1.0924	2.9596	2.2231	2.9758	2.2371	2.8966	2.1705	2.9877	3.5631	2.1716	2.1527
C3	1.5465	2.1913		1.5429	2.5967	3.3743	2.2012	2.9082	1.0916	2.2276	1.0902	2.2343	2.8173	3.4016	3.5369	2.9262	4.0827	4.0652
C4	2.1913	1.5465	1.5429		3.3743	2.5967	2.9082	2.2012	2.2276	1.0916	2.2343	1.0902	3.4016	2.8173	4.0827	4.0652	3.5369	2.9262
C5	1.5133	2.6440	2.5967	3.3743		3.0095	2.1313	3.4042	2.6783	3.8116	3.3633	4.3280	1.0924	2.8778	1.0926	1.0928	3.0507	4.0899
C6	2.6440	1.5133	3.3743	2.5967	3.0095		3.4042	2.1313	3.8116	2.6783	4.3280	3.3633	2.8778	1.0924	3.0507	4.0899	1.0926	1.0928
H7	1.0924	2.2024	2.2012	2.9082	2.1313	3.4042		2.3413	3.0118	3.8462	2.4165	3.4076	3.0570	3.8548	2.4973	2.4595	3.5424	4.2583
H8	2.2024	1.0924	2.9082	2.2012	3.4042	2.1313	2.3413		3.8462	3.0118	3.4076	2.4165	3.8548	3.0570	3.5424	4.2583	2.4973	2.4595
H9	2.2231	2.9596	1.0916	2.2276	2.6783	3.8116	3.0118	3.8462		2.4439	1.7632	3.0222	2.5681	3.5145	3.7438	2.8290	4.5392	4.5405
H10	2.9596	2.2231	2.2276	1.0916	3.8116	2.6783	3.8462	3.0118	2.4439		3.0222	1.7632	3.5145	2.5681	4.5392	4.5405	3.7438	2.8290
H11	2.2371	2.9758	1.0902	2.2343	3.3633	4.3280	2.4165	3.4076	1.7632	3.0222		2.4654	3.7584	4.4646	4.2716	3.4416	4.9892	4.9567
H12	2.9758	2.2371	2.2343	1.0902	4.3280	3.3633	3.4076	2.4165	3.0222	1.7632	2.4654		4.4646	3.7584	4.9892	4.9567	4.2716	3.4416
H13	2.1705	2.8966	2.8173	3.4016	1.0924	2.8778	3.0570	3.8548	2.5681	3.5145	3.7584	4.4646		2.3553	1.7648	1.7602	3.0764	3.9057
H14	2.8966	2.1705	3.4016	2.8173	2.8778	1.0924	3.8548	3.0570	3.5145	2.5681	4.4646	3.7584	2.3553		3.0764	3.9057	1.7648	1.7602
H15	2.1716	2.9877	3.5369	4.0827	1.0926	3.0507	2.4973	3.5424	3.7438	4.5392	4.2716	4.9892	1.7648	3.0764		1.7630	2.6958	4.1257
H16	2.1527	3.5631	2.9262	4.0652	1.0928	4.0899	2.4595	4.2583	2.8290	4.5405	3.4416	4.9567	1.7602	3.9057	1.7630		4.1257	5.1612
H17	2.9877	2.1716	4.0827	3.5369	3.0507	1.0926	3.5424	2.4973	4.5392	3.7438	4.9892	4.2716	3.0764	1.7648	2.6958	4.1257		1.7630
H18	3.5631	2.1527	4.0652	2.9262	4.0899	1.0928	4.2583	2.4595	4.5405	2.8290	4.9567	3.4416	3.9057	1.7602	4.1257	5.1612	1.7630

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	89.646	C1	C2	C6	118.573
C1	C2	H8	110.897	C1	C3	C4	90.354
C1	C3	H9	113.732	C1	C3	H11	114.981
C1	C5	H13	111.800	C1	C5	H15	111.867
C1	C5	H16	110.347	C2	C1	C3	89.646
C2	C1	C5	118.573	C2	C1	H7	110.897
C2	C4	C3	90.354	C2	C4	H10	113.732
C2	C4	H12	114.981	C2	C6	H14	111.800
C2	C6	H17	111.867	C2	C6	H18	110.347
C3	C1	C5	116.121	C3	C1	H7	111.901
C3	C4	H10	114.375	C3	C4	H12	115.029
C4	C2	C6	116.121	C4	C2	H8	111.901
C4	C3	H9	114.375	C4	C3	H11	115.029
C5	C1	H7	108.681	C6	C2	H8	108.681
H9	C3	H11	107.829	H10	C4	H12	107.829
H13	C5	H15	107.744	H13	C5	H16	107.321
H14	C6	H17	107.744	H14	C6	H18	107.321
H15	C5	H16	107.550	H17	C6	H18	107.550

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.053
2	C	-0.053
3	C	-0.166
4	C	-0.166
5	C	-0.306
6	C	-0.306
7	H	0.081
8	H	0.081
9	H	0.075
10	H	0.075
11	H	0.086
12	H	0.086
13	H	0.088
14	H	0.088
15	H	0.094
16	H	0.101
17	H	0.094
18	H	0.101

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

	x	y	z	Total
	0.166	-0.036	0.000	0.170
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.437	0.215	0.000
y	0.215	-40.678	0.000
z	0.000	0.000	-40.487

Traceless
	x	y	z
x	1.145	0.215	0.000
y	0.215	-0.716	0.000
z	0.000	0.000	-0.429

Polar
3z²-r²	-0.858
x²-y²	1.241
xy	0.215
xz	0.000
yz	0.000

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

	x	y	z
x	9.185	-0.034	0.000
y	-0.034	10.737	0.000
z	0.000	0.000	10.847

<r²> (average value of r²) Å²

<r²>	174.641
(<r²>)^1/2	13.215

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

using model chemistry: HSEh1PBE/cc-pVTZ

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: HSEh1PBE/cc-pVTZ

States and conformations

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