CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-235.858378
Energy at 298.15K	-235.872124
HF Energy	-235.858378
Nuclear repulsion energy	250.747298

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	2980	9.20
2	A	3113	2976	14.78
3	A	3110	2973	37.80
4	A	3066	2932	26.82
5	A	3045	2911	7.41
6	A	3039	2906	19.66
7	A	1523	1456	3.45
8	A	1517	1450	6.01
9	A	1516	1450	0.07
10	A	1437	1374	5.33
11	A	1417	1354	1.38
12	A	1315	1257	0.05
13	A	1279	1223	1.99
14	A	1254	1199	0.18
15	A	1208	1155	0.12
16	A	1157	1106	0.27
17	A	1145	1094	2.02
18	A	970	928	1.47
19	A	938	896	0.87
20	A	913	872	0.56
21	A	781	746	0.00
22	A	498	476	0.01
23	A	307	294	0.00
24	A	237	227	0.00
25	A	157	150	0.00
26	B	3130	2992	83.45
27	B	3114	2977	54.35
28	B	3110	2974	24.81
29	B	3065	2930	64.08
30	B	3055	2921	19.96
31	B	3039	2905	38.43
32	B	1517	1450	14.29
33	B	1516	1449	5.47
34	B	1501	1435	2.52
35	B	1430	1367	8.41
36	B	1384	1323	2.95
37	B	1306	1249	2.10
38	B	1288	1232	0.16
39	B	1200	1147	0.71
40	B	1123	1074	0.64
41	B	1018	974	2.86
42	B	995	951	1.87
43	B	918	878	0.49
44	B	810	774	0.19
45	B	603	576	1.69
46	B	390	373	0.04
47	B	332	318	0.01
48	B	296	283	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37099.0 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 35466.7 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-pVTZ

A	B	C
0.15119	0.11194	0.07223

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

Geometric Data calculated at wB97X-D/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	0.761	1.352
C4	-0.131	-0.761	1.352
C5	0.704	1.652	-1.066
C6	-0.704	-1.652	-1.066
H7	-1.194	0.939	-0.356
H8	1.194	-0.939	-0.356
H9	1.175	0.988	1.571
H10	-0.503	1.388	1.977
H11	-1.175	-0.988	1.571
H12	0.503	-1.388	1.977
H13	1.769	1.488	-0.885
H14	0.507	1.448	-2.120
H15	0.492	2.707	-0.884
H16	-1.769	-1.488	-0.885
H17	-0.507	-1.448	-2.120
H18	-0.492	-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		1.5470	1.5446	2.1533	1.5137	2.6383	1.0933	2.1641	2.1883	2.2669	2.6810	3.1038	2.1554	2.1628	2.1633	2.8735	2.9712	3.5605
C2	1.5470		2.1533	1.5446	2.6383	1.5137	2.1641	1.0933	2.6810	3.1038	2.1883	2.2669	2.8735	2.9712	3.5605	2.1554	2.1628	2.1633
C3	1.5446	2.1533		1.5434	2.6401	3.5163	2.1687	2.6334	1.0910	1.0887	2.1936	2.2678	2.8667	3.5593	2.9867	3.6972	4.1640	4.1729
C4	2.1533	1.5446	1.5434		3.5163	2.6401	2.6334	2.1687	2.1936	2.2678	1.0910	1.0887	3.6972	4.1640	4.1729	2.8667	3.5593	2.9867
C5	1.5137	2.6383	2.6401	3.5163		3.5919	2.1484	2.7306	2.7596	3.2841	4.1782	4.3054	1.0919	1.0917	1.0914	4.0008	3.4911	4.5240
C6	2.6383	1.5137	3.5163	2.6401	3.5919		2.7306	2.1484	4.1782	4.3054	2.7596	3.2841	4.0008	3.4911	4.5240	1.0919	1.0917	1.0914
H7	1.0933	2.1641	2.1687	2.6334	2.1484	2.7306		3.0374	3.0540	2.4736	2.7254	3.7058	3.0590	2.5024	2.4996	2.5494	3.0466	3.7502
H8	2.1641	1.0933	2.6334	2.1687	2.7306	2.1484	3.0374		2.7254	3.7058	3.0540	2.4736	2.5494	3.0466	3.7502	3.0590	2.5024	2.4996
H9	2.1883	2.6810	1.0910	2.1936	2.7596	4.1782	3.0540	2.7254		1.7722	3.0709	2.5021	2.5762	3.7791	3.0738	4.5641	4.7315	4.7397
H10	2.2669	3.1038	1.0887	2.2678	3.2841	4.3054	2.4736	3.7058	1.7722		2.5021	2.9520	3.6557	4.2196	3.3040	4.2497	4.9822	4.9950
H11	2.6810	2.1883	2.1936	1.0910	4.1782	2.7596	2.7254	3.0540	3.0709	2.5021		1.7722	4.5641	4.7315	4.7397	2.5762	3.7791	3.0738
H12	3.1038	2.2669	2.2678	1.0887	4.3054	3.2841	3.7058	2.4736	2.5021	2.9520	1.7722		4.2497	4.9822	4.9950	3.6557	4.2196	3.3040
H13	2.1554	2.8735	2.8667	3.6972	1.0919	4.0008	3.0590	2.5494	2.5762	3.6557	4.5641	4.2497		1.7659	1.7652	4.6223	3.9140	4.7653
H14	2.1628	2.9712	3.5593	4.1640	1.0917	3.4911	2.5024	3.0466	3.7791	4.2196	4.7315	4.9822	1.7659		1.7642	3.9140	3.0682	4.4485
H15	2.1633	3.5605	2.9867	4.1729	1.0914	4.5240	2.4996	3.7502	3.0738	3.3040	4.7397	4.9950	1.7652	1.7642		4.7653	4.4485	5.5029
H16	2.8735	2.1554	3.6972	2.8667	4.0008	1.0919	2.5494	3.0590	4.5641	4.2497	2.5762	3.6557	4.6223	3.9140	4.7653		1.7659	1.7652
H17	2.9712	2.1628	4.1640	3.5593	3.4911	1.0917	3.0466	2.5024	4.7315	4.9822	3.7791	4.2196	3.9140	3.0682	4.4485	1.7659		1.7642
H18	3.5605	2.1633	4.1729	2.9867	4.5240	1.0914	3.7502	2.4996	4.7397	4.9950	3.0738	3.3040	4.7653	4.4485	5.5029	1.7652	1.7642

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	88.290	C1	C2	C6	119.073
C1	C2	H8	108.879	C1	C3	C4	88.421
C1	C3	H9	111.086	C1	C3	H10	117.774
C1	C5	H13	110.588	C1	C5	H14	111.188
C1	C5	H15	111.246	C2	C1	C3	88.290
C2	C1	C5	119.073	C2	C1	H7	108.879
C2	C4	C3	88.421	C2	C4	H11	111.086
C2	C4	H12	117.774	C2	C6	H16	110.588
C2	C6	H17	111.188	C2	C6	H18	111.246
C3	C1	C5	119.362	C3	C1	H7	109.405
C3	C4	H11	111.600	C3	C4	H12	117.954
C4	C2	C6	119.362	C4	C2	H8	109.405
C4	C3	H9	111.600	C4	C3	H10	117.954
C5	C1	H7	109.944	C6	C2	H8	109.944
H9	C3	H10	108.789	H11	C4	H12	108.789
H13	C5	H14	107.942	H13	C5	H15	107.908
H14	C5	H15	107.826	H16	C6	H17	107.942
H16	C6	H18	107.908	H17	C6	H18	107.826

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.069
2	C	-0.069
3	C	-0.176
4	C	-0.176
5	C	-0.284
6	C	-0.284
7	H	0.092
8	H	0.092
9	H	0.084
10	H	0.087
11	H	0.084
12	H	0.087
13	H	0.083
14	H	0.091
15	H	0.092
16	H	0.083
17	H	0.091
18	H	0.092

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	-0.089	0.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.439	-0.545	0.000
y	-0.545	-40.427	0.000
z	0.000	0.000	-40.629

Traceless
	x	y	z
x	1.089	-0.545	0.000
y	-0.545	-0.393	0.000
z	0.000	0.000	-0.696

Polar
3z²-r²	-1.393
x²-y²	0.988
xy	-0.545
xz	0.000
yz	0.000

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

	x	y	z
x	9.401	0.546	0.000
y	0.546	10.898	0.000
z	0.000	0.000	10.669

<r²> (average value of r²) Å²

<r²>	183.374
(<r²>)^1/2	13.542

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

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

States and conformations

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