CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.769104
Energy at 298.15K	-235.782337
HF Energy	-235.769104
Nuclear repulsion energy	249.471599

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3030	2991	12.06
2	A	3023	2984	55.03
3	A	3022	2983	11.08
4	A	2984	2945	30.52
5	A	2957	2919	37.32
6	A	2949	2910	0.00
7	A	1471	1452	3.96
8	A	1468	1449	3.55
9	A	1467	1448	0.07
10	A	1379	1361	1.28
11	A	1357	1340	5.72
12	A	1255	1239	0.06
13	A	1221	1205	1.13
14	A	1198	1183	0.63
15	A	1164	1149	0.21
16	A	1106	1091	0.03
17	A	1096	1082	2.26
18	A	930	918	0.76
19	A	894	882	0.81
20	A	869	858	0.53
21	A	742	733	0.01
22	A	471	465	0.01
23	A	254	251	0.00
24	A	209	207	0.00
25	A	117	116	0.00
26	B	3045	3005	99.93
27	B	3024	2985	64.11
28	B	3021	2982	30.03
29	B	2982	2943	73.15
30	B	2961	2923	30.78
31	B	2955	2916	43.65
32	B	1468	1449	14.31
33	B	1467	1448	3.44
34	B	1453	1434	1.43
35	B	1375	1357	4.68
36	B	1325	1308	5.25
37	B	1251	1235	2.29
38	B	1229	1213	0.14
39	B	1151	1136	0.35
40	B	1077	1063	1.11
41	B	969	956	2.59
42	B	949	937	1.44
43	B	877	866	0.20
44	B	767	757	0.19
45	B	579	571	1.42
46	B	370	365	0.03
47	B	304	300	0.01
48	B	232	229	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35731.5 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 35267.0 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 B97D3/6-311+G(3df,2p)

A	B	C
0.14968	0.11074	0.07152

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.129	0.768	-0.173
C2	0.129	-0.768	-0.173
C3	0.129	0.765	1.359
C4	-0.129	-0.765	1.359
C5	0.715	1.657	-1.069
C6	-0.715	-1.657	-1.069
H7	-1.197	0.946	-0.362
H8	1.197	-0.946	-0.362
H9	1.177	0.997	1.580
H10	-0.508	1.395	1.987
H11	-1.177	-0.997	1.580
H12	0.508	-1.395	1.987
H13	1.783	1.489	-0.884
H14	0.522	1.453	-2.130
H15	0.508	2.720	-0.892
H16	-1.783	-1.489	-0.884
H17	-0.522	-1.453	-2.130
H18	-0.508	-2.720	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5578	1.5536	2.1673	1.5189	2.6513	1.0989	2.1754	2.1982	2.2804	2.6991	3.1222	2.1640	2.1733	2.1751	2.8874	2.9864	3.5811
C2	1.5578		2.1673	1.5536	2.6513	1.5189	2.1754	1.0989	2.6991	3.1222	2.1982	2.2804	2.8874	2.9864	3.5811	2.1640	2.1733	2.1751
C3	1.5536	2.1673		1.5516	2.6527	3.5324	2.1808	2.6515	1.0959	1.0940	2.2044	2.2808	2.8797	3.5777	3.0052	3.7111	4.1854	4.1971
C4	2.1673	1.5536	1.5516		3.5324	2.6527	2.6515	2.1808	2.2044	2.2808	1.0959	1.0940	3.7111	4.1854	4.1971	2.8797	3.5777	3.0052
C5	1.5189	2.6513	2.6527	3.5324		3.6098	2.1590	2.7401	2.7695	3.3022	4.2004	4.3242	1.0968	1.0968	1.0966	4.0218	3.5115	4.5478
C6	2.6513	1.5189	3.5324	2.6527	3.6098		2.7401	2.1590	4.2004	4.3242	2.7695	3.3022	4.0218	3.5115	4.5478	1.0968	1.0968	1.0966
H7	1.0989	2.1754	2.1808	2.6515	2.1590	2.7401		3.0511	3.0682	2.4891	2.7470	3.7288	3.0737	2.5172	2.5166	2.5584	3.0551	3.7669
H8	2.1754	1.0989	2.6515	2.1808	2.7401	2.1590	3.0511		2.7470	3.7288	3.0682	2.4891	2.5584	3.0551	3.7669	3.0737	2.5172	2.5166
H9	2.1982	2.6991	1.0959	2.2044	2.7695	4.2004	3.0682	2.7470		1.7789	3.0852	2.5165	2.5851	3.7947	3.0867	4.5844	4.7595	4.7708
H10	2.2804	3.1222	1.0940	2.2808	3.3022	4.3242	2.4891	3.7288	1.7789		2.5165	2.9689	3.6743	4.2438	3.3278	4.2647	5.0058	5.0215
H11	2.6991	2.1982	2.2044	1.0959	4.2004	2.7695	2.7470	3.0682	3.0852	2.5165		1.7789	4.5844	4.7595	4.7708	2.5851	3.7947	3.0867
H12	3.1222	2.2804	2.2808	1.0940	4.3242	3.3022	3.7288	2.4891	2.5165	2.9689	1.7789		4.2647	5.0058	5.0215	3.6743	4.2438	3.3278
H13	2.1640	2.8874	2.8797	3.7111	1.0968	4.0218	3.0737	2.5584	2.5851	3.6743	4.5844	4.2647		1.7724	1.7717	4.6462	3.9400	4.7919
H14	2.1733	2.9864	3.5777	4.1854	1.0968	3.5115	2.5172	3.0551	3.7947	4.2438	4.7595	5.0058	1.7724		1.7707	3.9400	3.0885	4.4727
H15	2.1751	3.5811	3.0052	4.1971	1.0966	4.5478	2.5166	3.7669	3.0867	3.3278	4.7708	5.0215	1.7717	1.7707		4.7919	4.4727	5.5330
H16	2.8874	2.1640	3.7111	2.8797	4.0218	1.0968	2.5584	3.0737	4.5844	4.2647	2.5851	3.6743	4.6462	3.9400	4.7919		1.7724	1.7717
H17	2.9864	2.1733	4.1854	3.5777	3.5115	1.0968	3.0551	2.5172	4.7595	5.0058	3.7947	4.2438	3.9400	3.0885	4.4727	1.7724		1.7707
H18	3.5811	2.1751	4.1971	3.0052	4.5478	1.0966	3.7669	2.5166	4.7708	5.0215	3.0867	3.3278	4.7919	4.4727	5.5330	1.7717	1.7707

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	88.366	C1	C2	C6	119.153
C1	C2	H8	108.781	C1	C3	C4	88.510
C1	C3	H9	111.091	C1	C3	H10	117.798
C1	C5	H13	110.638	C1	C5	H14	111.284
C1	C5	H15	111.341	C2	C1	C3	88.366
C2	C1	C5	119.153	C2	C1	H7	108.781
C2	C4	C3	88.510	C2	C4	H11	111.091
C2	C4	H12	117.798	C2	C6	H16	110.638
C2	C6	H17	111.284	C2	C6	H18	111.341
C3	C1	C5	119.476	C3	C1	H7	109.383
C3	C4	H11	111.669	C3	C4	H12	118.044
C4	C2	C6	119.476	C4	C2	H8	109.383
C4	C3	H9	111.669	C4	C3	H10	118.044
C5	C1	H7	109.818	C6	C2	H8	109.818
H9	C3	H10	108.576	H11	C4	H12	108.576
H13	C5	H14	107.868	H13	C5	H15	107.832
H14	C5	H15	107.723	H16	C6	H17	107.868
H16	C6	H18	107.832	H17	C6	H18	107.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.004
2	C	0.004
3	C	-0.199
4	C	-0.199
5	C	-0.459
6	C	-0.459
7	H	0.085
8	H	0.085
9	H	0.117
10	H	0.106
11	H	0.117
12	H	0.106
13	H	0.126
14	H	0.110
15	H	0.109
16	H	0.126
17	H	0.110
18	H	0.109

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	-0.095	0.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.996	-0.596	0.000
y	-0.596	-41.035	0.000
z	0.000	0.000	-41.232

Traceless
	x	y	z
x	1.137	-0.596	0.000
y	-0.596	-0.421	0.000
z	0.000	0.000	-0.716

Polar
3z²-r²	-1.432
x²-y²	1.039
xy	-0.596
xz	0.000
yz	0.000

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

	x	y	z
x	10.034	0.714	0.000
y	0.714	11.894	0.000
z	0.000	0.000	11.653

<r²> (average value of r²) Å²

<r²>	185.368
(<r²>)^1/2	13.615

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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