CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-235.042901
Energy at 298.15K	-235.056400
HF Energy	-234.171125
Nuclear repulsion energy	250.156129

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	2971	14.35
2	A	3166	2970	0.85
3	A	3162	2967	39.12
4	A	3113	2921	18.95
5	A	3088	2898	21.85
6	A	3077	2887	0.20
7	A	1571	1474	1.82
8	A	1558	1462	4.81
9	A	1556	1460	0.87
10	A	1479	1388	4.83
11	A	1454	1364	0.97
12	A	1342	1259	0.02
13	A	1305	1224	1.82
14	A	1271	1193	0.07
15	A	1233	1157	0.13
16	A	1187	1114	0.03
17	A	1167	1095	1.90
18	A	987	926	1.25
19	A	942	883	1.01
20	A	928	871	1.01
21	A	788	740	0.03
22	A	500	469	0.01
23	A	261	245	0.00
24	A	205	193	0.01
25	A	151	141	0.01
26	B	3176	2980	77.78
27	B	3167	2971	40.04
28	B	3164	2968	19.16
29	B	3111	2919	48.04
30	B	3089	2898	33.65
31	B	3087	2897	20.08
32	B	1557	1461	14.24
33	B	1556	1460	4.13
34	B	1547	1452	1.78
35	B	1469	1379	7.76
36	B	1422	1334	2.38
37	B	1329	1247	1.84
38	B	1300	1220	0.12
39	B	1219	1144	0.86
40	B	1153	1082	0.39
41	B	1019	956	3.17
42	B	1000	938	1.67
43	B	933	876	0.50
44	B	813	763	0.39
45	B	610	572	1.65
46	B	380	356	0.07
47	B	319	299	0.03
48	B	230	216	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37652.4 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 35329.2 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 MP3=FULL/6-31G*

A	B	C
0.15014	0.11174	0.07183

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.139	0.762	-0.167
C2	0.139	-0.762	-0.167
C3	0.139	0.761	1.356
C4	-0.139	-0.761	1.356
C5	0.682	1.663	-1.073
C6	-0.682	-1.663	-1.073
H7	-1.210	0.929	-0.343
H8	1.210	-0.929	-0.343
H9	1.191	0.981	1.568
H10	-0.487	1.398	1.989
H11	-1.191	-0.981	1.568
H12	0.487	-1.398	1.989
H13	1.753	1.510	-0.897
H14	0.478	1.452	-2.129
H15	0.456	2.720	-0.889
H16	-1.753	-1.510	-0.897
H17	-0.478	-1.452	-2.129
H18	-0.456	-2.720	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5494	1.5478	2.1537	1.5183	2.6450	1.0986	2.1705	2.1967	2.2741	2.6751	3.1150	2.1612	2.1696	2.1698	2.8813	2.9782	3.5701
C2	1.5494		2.1537	1.5478	2.6450	1.5183	2.1705	1.0986	2.6751	3.1150	2.1967	2.2741	2.8813	2.9782	3.5701	2.1612	2.1696	2.1698
C3	1.5478	2.1537		1.5471	2.6469	3.5280	2.1759	2.6249	1.0959	1.0942	2.2023	2.2764	2.8709	3.5689	2.9964	3.7166	4.1742	4.1845
C4	2.1537	1.5478	1.5471		3.5280	2.6469	2.6249	2.1759	2.2023	2.2764	1.0959	1.0942	3.7166	4.1742	4.1845	2.8709	3.5689	2.9964
C5	1.5183	2.6450	2.6469	3.5280		3.5944	2.1565	2.7440	2.7741	3.2875	4.1799	4.3334	1.0959	1.0961	1.0958	4.0032	3.4880	4.5315
C6	2.6450	1.5183	3.5280	2.6469	3.5944		2.7440	2.1565	4.1799	4.3334	2.7741	3.2875	4.0032	3.4880	4.5315	1.0959	1.0961	1.0958
H7	1.0986	2.1705	2.1759	2.6249	2.1565	2.7440		3.0514	3.0693	2.4861	2.7019	3.7055	3.0699	2.5129	2.5065	2.5595	3.0654	3.7655
H8	2.1705	1.0986	2.6249	2.1759	2.7440	2.1565	3.0514		2.7019	3.7055	3.0693	2.4861	2.5595	3.0654	3.7655	3.0699	2.5129	2.5065
H9	2.1967	2.6751	1.0959	2.2023	2.7741	4.1799	3.0693	2.7019		1.7793	3.0869	2.5169	2.5827	3.7941	3.0983	4.5772	4.7303	4.7381
H10	2.2741	3.1150	1.0942	2.2764	3.2875	4.3334	2.4861	3.7055	1.7793		2.5169	2.9602	3.6545	4.2296	3.3046	4.2882	5.0080	5.0238
H11	2.6751	2.1967	2.2023	1.0959	4.1799	2.7741	2.7019	3.0693	3.0869	2.5169		1.7793	4.5772	4.7303	4.7381	2.5827	3.7941	3.0983
H12	3.1150	2.2741	2.2764	1.0942	4.3334	3.2875	3.7055	2.4861	2.5169	2.9602	1.7793		4.2882	5.0080	5.0238	3.6545	4.2296	3.3046
H13	2.1612	2.8813	2.8709	3.7166	1.0959	4.0032	3.0699	2.5595	2.5827	3.6545	4.5772	4.2882		1.7734	1.7729	4.6271	3.9078	4.7718
H14	2.1696	2.9782	3.5689	4.1742	1.0961	3.4880	2.5129	3.0654	3.7941	4.2296	4.7303	5.0080	1.7734		1.7726	3.9078	3.0582	4.4514
H15	2.1698	3.5701	2.9964	4.1845	1.0958	4.5315	2.5065	3.7655	3.0983	3.3046	4.7381	5.0238	1.7729	1.7726		4.7718	4.4514	5.5151
H16	2.8813	2.1612	3.7166	2.8709	4.0032	1.0959	2.5595	3.0699	4.5772	4.2882	2.5827	3.6545	4.6271	3.9078	4.7718		1.7734	1.7729
H17	2.9782	2.1696	4.1742	3.5689	3.4880	1.0961	3.0654	2.5129	4.7303	5.0080	3.7941	4.2296	3.9078	3.0582	4.4514	1.7734		1.7726
H18	3.5701	2.1698	4.1845	2.9964	4.5315	1.0958	3.7655	2.5065	4.7381	5.0238	3.0983	3.3046	4.7718	4.4514	5.5151	1.7729	1.7726

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	88.116	C1	C2	C6	119.132
C1	C2	H8	108.915	C1	C3	C4	88.196
C1	C3	H9	111.240	C1	C3	H10	117.775
C1	C5	H13	110.484	C1	C5	H14	111.143
C1	C5	H15	111.173	C2	C1	C3	88.116
C2	C1	C5	119.132	C2	C1	H7	108.915
C2	C4	C3	88.196	C2	C4	H11	111.240
C2	C4	H12	117.775	C2	C6	H16	110.484
C2	C6	H17	111.143	C2	C6	H18	111.173
C3	C1	C5	119.369	C3	C1	H7	109.444
C3	C4	H11	111.734	C3	C4	H12	118.027
C4	C2	C6	119.369	C4	C2	H8	109.444
C4	C3	H9	111.734	C4	C3	H10	118.027
C5	C1	H7	109.955	C6	C2	H8	109.955
H9	C3	H10	108.669	H11	C4	H12	108.669
H13	C5	H14	107.999	H13	C5	H15	107.973
H14	C5	H15	107.938	H16	C6	H17	107.999
H16	C6	H18	107.973	H17	C6	H18	107.938

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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