CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-235.592526
Energy at 298.15K	-235.605885
HF Energy	-235.592526
Nuclear repulsion energy	250.269793

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	2984	2.72
2	A	3125	2984	27.34
3	A	3121	2980	32.75
4	A	3070	2932	28.21
5	A	3044	2907	30.74
6	A	3038	2900	0.20
7	A	1505	1437	3.68
8	A	1497	1429	4.62
9	A	1495	1428	3.11
10	A	1417	1353	6.83
11	A	1394	1331	0.91
12	A	1289	1231	0.21
13	A	1256	1199	2.15
14	A	1236	1180	0.40
15	A	1192	1138	0.11
16	A	1152	1100	0.02
17	A	1133	1081	2.20
18	A	972	928	1.47
19	A	913	872	0.62
20	A	905	864	1.79
21	A	771	736	0.03
22	A	482	460	0.01
23	A	255	244	0.00
24	A	210	200	0.01
25	A	132	126	0.00
26	B	3137	2995	83.19
27	B	3124	2983	47.34
28	B	3122	2981	25.10
29	B	3068	2930	67.19
30	B	3050	2912	30.80
31	B	3042	2905	40.83
32	B	1496	1428	20.21
33	B	1495	1427	4.12
34	B	1481	1414	2.81
35	B	1407	1344	10.21
36	B	1361	1300	2.84
37	B	1280	1222	2.66
38	B	1262	1205	0.26
39	B	1183	1129	0.85
40	B	1119	1069	0.44
41	B	987	943	3.11
42	B	966	922	2.34
43	B	909	868	0.50
44	B	791	755	0.37
45	B	588	562	1.85
46	B	374	357	0.06
47	B	309	295	0.02
48	B	231	220	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36755.2 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 35093.8 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 HSEh1PBE/6-31+G**

A	B	C
0.15061	0.11161	0.07189

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.137	0.763	-0.166
C2	0.137	-0.763	-0.166
C3	0.137	0.759	1.354
C4	-0.137	-0.759	1.354
C5	0.677	1.665	-1.071
C6	-0.677	-1.665	-1.071
H7	-1.210	0.925	-0.339
H8	1.210	-0.925	-0.339
H9	1.192	0.975	1.561
H10	-0.481	1.399	1.992
H11	-1.192	-0.975	1.561
H12	0.481	-1.399	1.992
H13	1.750	1.514	-0.906
H14	0.470	1.465	-2.129
H15	0.457	2.723	-0.885
H16	-1.750	-1.514	-0.906
H17	-0.470	-1.465	-2.129
H18	-0.457	-2.723	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5495	1.5449	2.1511	1.5150	2.6468	1.0998	2.1661	2.1889	2.2765	2.6670	3.1163	2.1618	2.1708	2.1706	2.8872	2.9874	3.5732
C2	1.5495		2.1511	1.5449	2.6468	1.5150	2.1661	1.0998	2.6670	3.1163	2.1889	2.2765	2.8872	2.9874	3.5732	2.1618	2.1708	2.1706
C3	1.5449	2.1511		1.5425	2.6448	3.5244	2.1706	2.6187	1.0966	1.0945	2.1940	2.2762	2.8781	3.5694	2.9956	3.7200	4.1768	4.1822
C4	2.1511	1.5449	1.5425		3.5244	2.6448	2.6187	2.1706	2.1940	2.2762	1.0966	1.0945	3.7200	4.1768	4.1822	2.8781	3.5694	2.9956
C5	1.5150	2.6468	2.6448	3.5244		3.5953	2.1552	2.7438	2.7689	3.2857	4.1697	4.3370	1.0967	1.0963	1.0961	4.0037	3.4975	4.5362
C6	2.6468	1.5150	3.5244	2.6448	3.5953		2.7438	2.1552	4.1697	4.3370	2.7689	3.2857	4.0037	3.4975	4.5362	1.0967	1.0963	1.0961
H7	1.0998	2.1661	2.1706	2.6187	2.1552	2.7438		3.0466	3.0634	2.4888	2.6867	3.7010	3.0717	2.5130	2.5120	2.5616	3.0758	3.7645
H8	2.1661	1.0998	2.6187	2.1706	2.7438	2.1552	3.0466		2.6867	3.7010	3.0634	2.4888	2.5616	3.0758	3.7645	3.0717	2.5130	2.5120
H9	2.1889	2.6670	1.0966	2.1940	2.7689	4.1697	3.0634	2.6867		1.7792	3.0795	2.5148	2.5857	3.7910	3.0946	4.5756	4.7247	4.7297
H10	2.2765	3.1163	1.0945	2.2762	3.2857	4.3370	2.4888	3.7010	1.7792		2.5148	2.9580	3.6597	4.2298	3.3034	4.3007	5.0183	5.0265
H11	2.6670	2.1889	2.1940	1.0966	4.1697	2.7689	2.6867	3.0634	3.0795	2.5148		1.7792	4.5756	4.7247	4.7297	2.5857	3.7910	3.0946
H12	3.1163	2.2765	2.2762	1.0945	4.3370	3.2857	3.7010	2.4888	2.5148	2.9580	1.7792		4.3007	5.0183	5.0265	3.6597	4.2298	3.3034
H13	2.1618	2.8872	2.8781	3.7200	1.0967	4.0037	3.0717	2.5616	2.5857	3.6597	4.5756	4.3007		1.7714	1.7706	4.6291	3.9116	4.7777
H14	2.1708	2.9874	3.5694	4.1768	1.0963	3.4975	2.5130	3.0758	3.7910	4.2298	4.7247	5.0183	1.7714		1.7691	3.9116	3.0769	4.4659
H15	2.1706	3.5732	2.9956	4.1822	1.0961	4.5362	2.5120	3.7645	3.0946	3.3034	4.7297	5.0265	1.7706	1.7691		4.7777	4.4659	5.5220
H16	2.8872	2.1618	3.7200	2.8781	4.0037	1.0967	2.5616	3.0717	4.5756	4.3007	2.5857	3.6597	4.6291	3.9116	4.7777		1.7714	1.7706
H17	2.9874	2.1708	4.1768	3.5694	3.4975	1.0963	3.0758	2.5130	4.7247	5.0183	3.7910	4.2298	3.9116	3.0769	4.4659	1.7714		1.7691
H18	3.5732	2.1706	4.1822	2.9956	4.5362	1.0961	3.7645	2.5120	4.7297	5.0265	3.0946	3.3034	4.7777	4.4659	5.5220	1.7706	1.7691

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	88.083	C1	C2	C6	119.464
C1	C2	H8	108.504	C1	C3	C4	88.332
C1	C3	H9	110.781	C1	C3	H10	118.200
C1	C5	H13	110.713	C1	C5	H14	111.456
C1	C5	H15	111.455	C2	C1	C3	88.083
C2	C1	C5	119.464	C2	C1	H7	108.504
C2	C4	C3	88.332	C2	C4	H11	110.781
C2	C4	H12	118.200	C2	C6	H16	110.713
C2	C6	H17	111.456	C2	C6	H18	111.455
C3	C1	C5	119.612	C3	C1	H7	109.165
C3	C4	H11	111.351	C3	C4	H12	118.359
C4	C2	C6	119.612	C4	C2	H8	109.165
C4	C3	H9	111.351	C4	C3	H10	118.359
C5	C1	H7	110.011	C6	C2	H8	110.011
H9	C3	H10	108.591	H11	C4	H12	108.591
H13	C5	H14	107.757	H13	C5	H15	107.692
H14	C5	H15	107.589	H16	C6	H17	107.757
H16	C6	H18	107.692	H17	C6	H18	107.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.132
2	C	0.132
3	C	-0.342
4	C	-0.342
5	C	-0.735
6	C	-0.735
7	H	0.150
8	H	0.150
9	H	0.158
10	H	0.156
11	H	0.158
12	H	0.156
13	H	0.159
14	H	0.161
15	H	0.162
16	H	0.159
17	H	0.161
18	H	0.162

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	-0.101	0.101
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.779	-0.521	0.000
y	-0.521	-40.736	0.000
z	0.000	0.000	-40.939

Traceless
	x	y	z
x	1.059	-0.521	0.000
y	-0.521	-0.377	0.000
z	0.000	0.000	-0.681

Polar
3z²-r²	-1.362
x²-y²	0.957
xy	-0.521
xz	0.000
yz	0.000

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

	x	y	z
x	9.290	0.545	0.000
y	0.545	10.882	0.000
z	0.000	0.000	10.649

<r²> (average value of r²) Å²

<r²>	184.272
(<r²>)^1/2	13.575

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

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

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