CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-235.690418
Energy at 298.15K	-235.703649
HF Energy	-235.690418
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	2991	4.08
2	A	3047	2987	40.99
3	A	3045	2985	32.36
4	A	3002	2943	29.86
5	A	2975	2917	38.68
6	A	2965	2907	0.06
7	A	1502	1473	2.42
8	A	1500	1471	2.45
9	A	1497	1468	0.06
10	A	1408	1380	0.89
11	A	1381	1354	6.14
12	A	1277	1252	0.38
13	A	1245	1220	1.06
14	A	1216	1192	0.22
15	A	1180	1157	0.19
16	A	1119	1097	0.19
17	A	1111	1089	1.91
18	A	942	924	0.73
19	A	904	887	1.26
20	A	879	862	0.73
21	A	750	735	0.06
22	A	473	464	0.00
23	A	257	252	0.00
24	A	209	205	0.02
25	A	119	116	0.02
26	B	3064	3004	111.15
27	B	3047	2988	63.07
28	B	3045	2985	28.91
29	B	3000	2941	70.71
30	B	2977	2919	38.70
31	B	2973	2915	39.63
32	B	1499	1469	3.42
33	B	1498	1469	10.76
34	B	1482	1453	0.95
35	B	1403	1375	2.94
36	B	1348	1321	5.04
37	B	1271	1246	1.57
38	B	1242	1217	0.07
39	B	1167	1144	0.59
40	B	1090	1069	1.04
41	B	980	961	3.42
42	B	961	942	1.91
43	B	888	870	0.23
44	B	776	761	0.38
45	B	582	570	1.80
46	B	369	362	0.06
47	B	306	300	0.06
48	B	236	232	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36127.5 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35419.4 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 B97D3/6-31G*

A	B	C
0.14881	0.11025	0.07115

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.131	0.769	-0.172
C2	0.131	-0.769	-0.172
C3	0.131	0.766	1.363
C4	-0.131	-0.766	1.363
C5	0.710	1.663	-1.073
C6	-0.710	-1.663	-1.073
H7	-1.204	0.946	-0.359
H8	1.204	-0.946	-0.359
H9	1.185	0.995	1.582
H10	-0.505	1.400	1.995
H11	-1.185	-0.995	1.582
H12	0.505	-1.400	1.995
H13	1.784	1.498	-0.891
H14	0.514	1.457	-2.137
H15	0.500	2.729	-0.894
H16	-1.784	-1.498	-0.891
H17	-0.514	-1.457	-2.137
H18	-0.500	-2.729	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5612	1.5565	2.1702	1.5234	2.6584	1.1035	2.1823	2.2044	2.2875	2.7017	3.1318	2.1719	2.1802	2.1824	2.8965	2.9944	3.5918
C2	1.5612		2.1702	1.5565	2.6584	1.5234	2.1823	1.1035	2.7017	3.1318	2.2044	2.2875	2.8965	2.9944	3.5918	2.1719	2.1802	2.1824
C3	1.5565	2.1702		1.5535	2.6600	3.5415	2.1866	2.6545	1.1008	1.0991	2.2091	2.2872	2.8894	3.5881	3.0145	3.7244	4.1958	4.2081
C4	2.1702	1.5565	1.5535		3.5415	2.6600	2.6545	2.1866	2.2091	2.2872	1.1008	1.0991	3.7244	4.1958	4.2081	2.8894	3.5881	3.0145
C5	1.5234	2.6584	2.6600	3.5415		3.6173	2.1657	2.7502	2.7793	3.3110	4.2085	4.3411	1.1016	1.1016	1.1014	4.0308	3.5163	4.5601
C6	2.6584	1.5234	3.5415	2.6600	3.6173		2.7502	2.1657	4.2085	4.3411	2.7793	3.3110	4.0308	3.5163	4.5601	1.1016	1.1016	1.1014
H7	1.1035	2.1823	2.1866	2.6545	2.1657	2.7502		3.0630	3.0792	2.4977	2.7454	3.7379	3.0851	2.5247	2.5242	2.5675	3.0679	3.7806
H8	2.1823	1.1035	2.6545	2.1866	2.7502	2.1657	3.0630		2.7454	3.7379	3.0792	2.4977	2.5675	3.0679	3.7806	3.0851	2.5247	2.5242
H9	2.2044	2.7017	1.1008	2.2091	2.7793	4.2085	3.0792	2.7454		1.7867	3.0948	2.5240	2.5942	3.8078	3.1003	4.5987	4.7678	4.7796
H10	2.2875	3.1318	1.0991	2.2872	3.3110	4.3411	2.4977	3.7379	1.7867		2.5240	2.9774	3.6854	4.2568	3.3357	4.2857	5.0241	5.0404
H11	2.7017	2.2044	2.2091	1.1008	4.2085	2.7793	2.7454	3.0792	3.0948	2.5240		1.7867	4.5987	4.7678	4.7796	2.5942	3.8078	3.1003
H12	3.1318	2.2875	2.2872	1.0991	4.3411	3.3110	3.7379	2.4977	2.5240	2.9774	1.7867		4.2857	5.0241	5.0404	3.6854	4.2568	3.3357
H13	2.1719	2.8965	2.8894	3.7244	1.1016	4.0308	3.0851	2.5675	2.5942	3.6854	4.5987	4.2857		1.7799	1.7794	4.6588	3.9447	4.8049
H14	2.1802	2.9944	3.5881	4.1958	1.1016	3.5163	2.5247	3.0679	3.8078	4.2568	4.7678	5.0241	1.7799		1.7792	3.9447	3.0891	4.4829
H15	2.1824	3.5918	3.0145	4.2081	1.1014	4.5601	2.5242	3.7806	3.1003	3.3357	4.7796	5.0404	1.7794	1.7792		4.8049	4.4829	5.5499
H16	2.8965	2.1719	3.7244	2.8894	4.0308	1.1016	2.5675	3.0851	4.5987	4.2857	2.5942	3.6854	4.6588	3.9447	4.8049		1.7799	1.7794
H17	2.9944	2.1802	4.1958	3.5881	3.5163	1.1016	3.0679	2.5247	4.7678	5.0241	3.8078	4.2568	3.9447	3.0891	4.4829	1.7799		1.7792
H18	3.5918	2.1824	4.2081	3.0145	4.5601	1.1014	3.7806	2.5242	4.7796	5.0404	3.1003	3.3357	4.8049	4.4829	5.5499	1.7794	1.7792

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	88.312	C1	C2	C6	119.172
C1	C2	H8	108.843	C1	C3	C4	88.498
C1	C3	H9	111.152	C1	C3	H10	117.788
C1	C5	H13	110.676	C1	C5	H14	111.259
C1	C5	H15	111.338	C2	C1	C3	88.312
C2	C1	C5	119.172	C2	C1	H7	108.843
C2	C4	C3	88.498	C2	C4	H11	111.152
C2	C4	H12	117.788	C2	C6	H16	110.676
C2	C6	H17	111.259	C2	C6	H18	111.338
C3	C1	C5	119.511	C3	C1	H7	109.367
C3	C4	H11	111.647	C3	C4	H12	118.044
C4	C2	C6	119.511	C4	C2	H8	109.367
C4	C3	H9	111.647	C4	C3	H10	118.044
C5	C1	H7	109.776	C6	C2	H8	109.776
H9	C3	H10	108.563	H11	C4	H12	108.563
H13	C5	H14	107.836	H13	C5	H15	107.811
H14	C5	H15	107.763	H16	C6	H17	107.836
H16	C6	H18	107.811	H17	C6	H18	107.763

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.077
2	C	-0.077
3	C	-0.289
4	C	-0.289
5	C	-0.464
6	C	-0.464
7	H	0.123
8	H	0.123
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136
13	H	0.141
14	H	0.146
15	H	0.147
16	H	0.141
17	H	0.146
18	H	0.147

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	-0.088	0.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.014	-0.436	0.000
y	-0.436	-39.992	0.000
z	0.000	0.000	-40.175

Traceless
	x	y	z
x	1.069	-0.436	0.000
y	-0.436	-0.397	0.000
z	0.000	0.000	-0.672

Polar
3z²-r²	-1.344
x²-y²	0.977
xy	-0.436
xz	0.000
yz	0.000

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

	x	y	z
x	8.574	0.437	0.000
y	0.437	9.904	0.000
z	0.000	0.000	9.667

<r²> (average value of r²) Å²

<r²>	185.570
(<r²>)^1/2	13.622

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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