CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-235.799248
Energy at 298.15K	-235.812941
HF Energy	-235.799248
Nuclear repulsion energy	250.019114

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	2979	17.60
2	A	3127	2979	1.82
3	A	3123	2975	45.07
4	A	3072	2926	30.78
5	A	3052	2907	12.83
6	A	3046	2901	21.09
7	A	1526	1453	3.22
8	A	1518	1446	7.78
9	A	1517	1445	0.29
10	A	1440	1372	6.35
11	A	1415	1348	1.00
12	A	1313	1251	0.06
13	A	1279	1219	2.56
14	A	1251	1192	0.17
15	A	1205	1148	0.15
16	A	1157	1102	0.12
17	A	1145	1091	2.00
18	A	973	927	1.83
19	A	935	890	0.96
20	A	914	871	0.66
21	A	781	744	0.00
22	A	499	475	0.02
23	A	298	284	0.00
24	A	234	222	0.00
25	A	153	146	0.00
26	B	3139	2990	96.42
27	B	3128	2979	52.94
28	B	3124	2976	24.46
29	B	3069	2924	71.28
30	B	3061	2916	25.39
31	B	3046	2901	45.96
32	B	1517	1445	13.46
33	B	1516	1444	10.12
34	B	1501	1429	2.92
35	B	1431	1363	10.13
36	B	1383	1317	2.59
37	B	1303	1241	2.50
38	B	1283	1222	0.25
39	B	1198	1141	0.78
40	B	1123	1069	0.43
41	B	1014	966	2.78
42	B	990	943	1.81
43	B	918	875	0.61
44	B	809	771	0.25
45	B	601	573	1.81
46	B	390	371	0.05
47	B	330	314	0.01
48	B	286	272	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37128.7 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 35368.8 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 wB97X-D/cc-pVDZ

A	B	C
0.15031	0.11134	0.07184

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.132	0.764	-0.170
C2	0.132	-0.764	-0.170
C3	0.132	0.762	1.356
C4	-0.132	-0.762	1.356
C5	0.705	1.657	-1.069
C6	-0.705	-1.657	-1.069
H7	-1.199	0.941	-0.356
H8	1.199	-0.941	-0.356
H9	1.180	0.991	1.576
H10	-0.505	1.393	1.983
H11	-1.180	-0.991	1.576
H12	0.505	-1.393	1.983
H13	1.774	1.494	-0.889
H14	0.506	1.451	-2.127
H15	0.491	2.716	-0.888
H16	-1.774	-1.494	-0.889
H17	-0.506	-1.451	-2.127
H18	-0.491	-2.716	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5504	1.5482	2.1580	1.5191	2.6458	1.0983	2.1713	2.1958	2.2739	2.6885	3.1131	2.1638	2.1705	2.1710	2.8833	2.9796	3.5713
C2	1.5504		2.1580	1.5482	2.6458	1.5191	2.1713	1.0983	2.6885	3.1131	2.1958	2.2739	2.8833	2.9796	3.5713	2.1638	2.1705	2.1710
C3	1.5482	2.1580		1.5471	2.6481	3.5265	2.1760	2.6407	1.0958	1.0937	2.2009	2.2752	2.8763	3.5703	2.9966	3.7099	4.1759	4.1856
C4	2.1580	1.5482	1.5471		3.5265	2.6481	2.6407	2.1760	2.2009	2.2752	1.0958	1.0937	3.7099	4.1759	4.1856	2.8763	3.5703	2.9966
C5	1.5191	2.6458	2.6481	3.5265		3.6018	2.1560	2.7396	2.7694	3.2946	4.1914	4.3199	1.0961	1.0959	1.0956	4.0136	3.4995	4.5374
C6	2.6458	1.5191	3.5265	2.6481	3.6018		2.7396	2.1560	4.1914	4.3199	2.7694	3.2946	4.0136	3.4995	4.5374	1.0961	1.0959	1.0956
H7	1.0983	2.1713	2.1760	2.6407	2.1560	2.7396		3.0495	3.0659	2.4818	2.7329	3.7182	3.0709	2.5112	2.5076	2.5585	3.0563	3.7632
H8	2.1713	1.0983	2.6407	2.1760	2.7396	2.1560	3.0495		2.7329	3.7182	3.0659	2.4818	2.5585	3.0563	3.7632	3.0709	2.5112	2.5076
H9	2.1958	2.6885	1.0958	2.2009	2.7694	4.1914	3.0659	2.7329		1.7796	3.0825	2.5107	2.5853	3.7924	3.0857	4.5807	4.7460	4.7545
H10	2.2739	3.1131	1.0937	2.2752	3.2946	4.3199	2.4818	3.7182	1.7796		2.5107	2.9625	3.6681	4.2336	3.3144	4.2656	4.9984	5.0124
H11	2.6885	2.1958	2.2009	1.0958	4.1914	2.7694	2.7329	3.0659	3.0825	2.5107		1.7796	4.5807	4.7460	4.7545	2.5853	3.7924	3.0857
H12	3.1131	2.2739	2.2752	1.0937	4.3199	3.2946	3.7182	2.4818	2.5107	2.9625	1.7796		4.2656	4.9984	5.0124	3.6681	4.2336	3.3144
H13	2.1638	2.8833	2.8763	3.7099	1.0961	4.0136	3.0709	2.5585	2.5853	3.6681	4.5807	4.2656		1.7726	1.7720	4.6387	3.9250	4.7806
H14	2.1705	2.9796	3.5703	4.1759	1.0959	3.4995	2.5112	3.0563	3.7924	4.2336	4.7460	4.9984	1.7726		1.7714	3.9250	3.0734	4.4603
H15	2.1710	3.5713	2.9966	4.1856	1.0956	4.5374	2.5076	3.7632	3.0857	3.3144	4.7545	5.0124	1.7720	1.7714		4.7806	4.4603	5.5200
H16	2.8833	2.1638	3.7099	2.8763	4.0136	1.0961	2.5585	3.0709	4.5807	4.2656	2.5853	3.6681	4.6387	3.9250	4.7806		1.7726	1.7720
H17	2.9796	2.1705	4.1759	3.5703	3.4995	1.0959	3.0563	2.5112	4.7460	4.9984	3.7924	4.2336	3.9250	3.0734	4.4603	1.7726		1.7714
H18	3.5713	2.1710	4.1856	2.9966	4.5374	1.0956	3.7632	2.5076	4.7545	5.0124	3.0857	3.3144	4.7806	4.4603	5.5200	1.7720	1.7714

picture of (1R,2R)-1,2-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	88.283	C1	C2	C6	119.071
C1	C2	H8	108.926	C1	C3	C4	88.402
C1	C3	H9	111.143	C1	C3	H10	117.761
C1	C5	H13	110.624	C1	C5	H14	111.168
C1	C5	H15	111.229	C2	C1	C3	88.283
C2	C1	C5	119.071	C2	C1	H7	108.926
C2	C4	C3	88.402	C2	C4	H11	111.143
C2	C4	H12	117.761	C2	C6	H16	110.624
C2	C6	H17	111.168	C2	C6	H18	111.229
C3	C1	C5	119.382	C3	C1	H7	109.436
C3	C4	H11	111.632	C3	C4	H12	117.961
C4	C2	C6	119.382	C4	C2	H8	109.436
C4	C3	H9	111.632	C4	C3	H10	117.961
C5	C1	H7	109.876	C6	C2	H8	109.876
H9	C3	H10	108.739	H11	C4	H12	108.739
H13	C5	H14	107.928	H13	C5	H15	107.896
H14	C5	H15	107.854	H16	C6	H17	107.928
H16	C6	H18	107.896	H17	C6	H18	107.854

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.070
2	C	0.070
3	C	-0.299
4	C	-0.299
5	C	-0.661
6	C	-0.661
7	H	0.139
8	H	0.139
9	H	0.147
10	H	0.148
11	H	0.147
12	H	0.148
13	H	0.150
14	H	0.152
15	H	0.154
16	H	0.150
17	H	0.152
18	H	0.154

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

	x	y	z	Total
	0.000	0.000	-0.091	0.091
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.666	-0.533	0.000
y	-0.533	-40.589	0.000
z	0.000	0.000	-40.787

Traceless
	x	y	z
x	1.023	-0.533	0.000
y	-0.533	-0.363	0.000
z	0.000	0.000	-0.660

Polar
3z²-r²	-1.320
x²-y²	0.923
xy	-0.533
xz	0.000
yz	0.000

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

	x	y	z
x	9.254	0.510	0.000
y	0.510	10.706	0.000
z	0.000	0.000	10.493

<r²> (average value of r²) Å²

<r²>	184.377
(<r²>)^1/2	13.579

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

using model chemistry: wB97X-D/cc-pVDZ

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 ((1R,2R)-1,2-dimethylcyclobutane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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