CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.860167
Energy at 298.15K	-235.873921
HF Energy	-235.860167
Nuclear repulsion energy	250.771292

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	2980	9.97
2	A	3111	2976	15.36
3	A	3108	2973	36.51
4	A	3065	2932	26.74
5	A	3043	2911	9.21
6	A	3038	2906	17.89
7	A	1522	1456	3.53
8	A	1516	1450	6.54
9	A	1515	1450	0.01
10	A	1435	1373	5.41
11	A	1416	1354	1.40
12	A	1314	1257	0.09
13	A	1279	1223	2.02
14	A	1254	1200	0.21
15	A	1208	1155	0.10
16	A	1156	1106	0.23
17	A	1144	1095	2.00
18	A	970	927	1.39
19	A	937	897	0.78
20	A	912	872	0.55
21	A	781	747	0.00
22	A	498	477	0.01
23	A	309	296	0.00
24	A	237	227	0.00
25	A	159	152	0.00
26	B	3129	2993	81.55
27	B	3112	2977	54.27
28	B	3109	2974	25.18
29	B	3063	2930	63.96
30	B	3053	2920	20.14
31	B	3038	2906	38.88
32	B	1516	1450	15.64
33	B	1514	1449	4.86
34	B	1500	1435	2.68
35	B	1429	1367	8.28
36	B	1384	1324	3.06
37	B	1306	1249	2.14
38	B	1288	1232	0.16
39	B	1200	1148	0.67
40	B	1123	1074	0.64
41	B	1018	974	2.59
42	B	994	951	1.81
43	B	917	877	0.44
44	B	810	775	0.17
45	B	602	576	1.65
46	B	391	374	0.03
47	B	332	318	0.00
48	B	298	285	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37082.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 35472.6 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/aug-cc-pVTZ

A	B	C
0.15118	0.11199	0.07225

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.131	0.762	-0.170
C2	0.131	-0.762	-0.170
C3	0.131	0.760	1.352
C4	-0.131	-0.760	1.352
C5	0.703	1.652	-1.066
C6	-0.703	-1.652	-1.066
H7	-1.195	0.938	-0.355
H8	1.195	-0.938	-0.355
H9	1.176	0.987	1.570
H10	-0.502	1.388	1.977
H11	-1.176	-0.987	1.570
H12	0.502	-1.388	1.977
H13	1.767	1.488	-0.886
H14	0.504	1.448	-2.120
H15	0.490	2.707	-0.884
H16	-1.767	-1.488	-0.886
H17	-0.504	-1.448	-2.120
H18	-0.490	-2.707	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5469	1.5446	2.1529	1.5135	2.6378	1.0933	2.1640	2.1882	2.2667	2.6796	3.1037	2.1550	2.1624	2.1629	2.8726	2.9706	3.5600
C2	1.5469		2.1529	1.5446	2.6378	1.5135	2.1640	1.0933	2.6796	3.1037	2.1882	2.2667	2.8726	2.9706	3.5600	2.1550	2.1624	2.1629
C3	1.5446	2.1529		1.5434	2.6398	3.5161	2.1688	2.6321	1.0910	1.0887	2.1937	2.2677	2.8659	3.5588	2.9864	3.6972	4.1634	4.1725
C4	2.1529	1.5446	1.5434		3.5161	2.6398	2.6321	2.1688	2.1937	2.2677	1.0910	1.0887	3.6972	4.1634	4.1725	2.8659	3.5588	2.9864
C5	1.5135	2.6378	2.6398	3.5161		3.5906	2.1485	2.7304	2.7596	3.2834	4.1768	4.3059	1.0918	1.0916	1.0913	3.9991	3.4893	4.5228
C6	2.6378	1.5135	3.5161	2.6398	3.5906		2.7304	2.1485	4.1768	4.3059	2.7596	3.2834	3.9991	3.4893	4.5228	1.0918	1.0916	1.0913
H7	1.0933	2.1640	2.1688	2.6321	2.1485	2.7304		3.0375	3.0542	2.4737	2.7225	3.7046	3.0589	2.5023	2.4996	2.5485	3.0466	3.7498
H8	2.1640	1.0933	2.6321	2.1688	2.7304	2.1485	3.0375		2.7225	3.7046	3.0542	2.4737	2.5485	3.0466	3.7498	3.0589	2.5023	2.4996
H9	2.1882	2.6796	1.0910	2.1937	2.7596	4.1768	3.0542	2.7225		1.7725	3.0712	2.5023	2.5754	3.7787	3.0743	4.5632	4.7295	4.7379
H10	2.2667	3.1037	1.0887	2.2677	3.2834	4.3059	2.4737	3.7046	1.7725		2.5023	2.9516	3.6544	4.2190	3.3031	4.2506	4.9823	4.9953
H11	2.6796	2.1882	2.1937	1.0910	4.1768	2.7596	2.7225	3.0542	3.0712	2.5023		1.7725	4.5632	4.7295	4.7379	2.5754	3.7787	3.0743
H12	3.1037	2.2667	2.2677	1.0887	4.3059	3.2834	3.7046	2.4737	2.5023	2.9516	1.7725		4.2506	4.9823	4.9953	3.6544	4.2190	3.3031
H13	2.1550	2.8726	2.8659	3.6972	1.0918	3.9991	3.0589	2.5485	2.5754	3.6544	4.5632	4.2506		1.7660	1.7653	4.6204	3.9115	4.7636
H14	2.1624	2.9706	3.5588	4.1634	1.0916	3.4893	2.5023	3.0466	3.7787	4.2190	4.7295	4.9823	1.7660		1.7643	3.9115	3.0658	4.4469
H15	2.1629	3.5600	2.9864	4.1725	1.0913	4.5228	2.4996	3.7498	3.0743	3.3031	4.7379	4.9953	1.7653	1.7643		4.7636	4.4469	5.5017
H16	2.8726	2.1550	3.6972	2.8659	3.9991	1.0918	2.5485	3.0589	4.5632	4.2506	2.5754	3.6544	4.6204	3.9115	4.7636		1.7660	1.7653
H17	2.9706	2.1624	4.1634	3.5588	3.4893	1.0916	3.0466	2.5023	4.7295	4.9823	3.7787	4.2190	3.9115	3.0658	4.4469	1.7660		1.7643
H18	3.5600	2.1629	4.1725	2.9864	4.5228	1.0913	3.7498	2.4996	4.7379	4.9953	3.0743	3.3031	4.7636	4.4469	5.5017	1.7653	1.7643

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	88.277	C1	C2	C6	119.058
C1	C2	H8	108.878	C1	C3	C4	88.403
C1	C3	H9	111.083	C1	C3	H10	117.763
C1	C5	H13	110.571	C1	C5	H14	111.178
C1	C5	H15	111.236	C2	C1	C3	88.277
C2	C1	C5	119.058	C2	C1	H7	108.878
C2	C4	C3	88.403	C2	C4	H11	111.083
C2	C4	H12	117.763	C2	C6	H16	110.571
C2	C6	H17	111.178	C2	C6	H18	111.236
C3	C1	C5	119.359	C3	C1	H7	109.411
C3	C4	H11	111.602	C3	C4	H12	117.948
C4	C2	C6	119.359	C4	C2	H8	109.411
C4	C3	H9	111.602	C4	C3	H10	117.948
C5	C1	H7	109.964	C6	C2	H8	109.964
H9	C3	H10	108.815	H11	C4	H12	108.815
H13	C5	H14	107.955	H13	C5	H15	107.921
H14	C5	H15	107.840	H16	C6	H17	107.955
H16	C6	H18	107.921	H17	C6	H18	107.840

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.107
2	C	0.107
3	C	-0.787
4	C	-0.787
5	C	-0.964
6	C	-0.964
7	H	0.342
8	H	0.342
9	H	0.168
10	H	0.340
11	H	0.168
12	H	0.340
13	H	0.326
14	H	0.246
15	H	0.221
16	H	0.326
17	H	0.246
18	H	0.221

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	-0.086	0.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.484	-0.586	0.000
y	-0.586	-40.507	0.000
z	0.000	0.000	-40.704

Traceless
	x	y	z
x	1.122	-0.586	0.000
y	-0.586	-0.414	0.000
z	0.000	0.000	-0.709

Polar
3z²-r²	-1.417
x²-y²	1.024
xy	-0.586
xz	0.000
yz	0.000

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

	x	y	z
x	9.702	0.600	0.000
y	0.600	11.307	0.000
z	0.000	0.000	11.082

<r²> (average value of r²) Å²

<r²>	183.371
(<r²>)^1/2	13.541

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

using model chemistry: wB97X-D/aug-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 ((1R,2R)-1,2-dimethylcyclobutane)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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