CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-235.156537
Energy at 298.15K	-235.170031
HF Energy	-234.192304
Nuclear repulsion energy	250.463331

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	2978	9.40
2	A	3194	2976	12.72
3	A	3192	2974	42.82
4	A	3141	2926	24.92
5	A	3112	2899	27.01
6	A	3106	2894	1.78
7	A	1563	1456	1.55
8	A	1549	1443	3.07
9	A	1545	1439	3.16
10	A	1471	1370	4.48
11	A	1445	1346	1.99
12	A	1333	1242	0.03
13	A	1298	1209	1.84
14	A	1266	1179	0.03
15	A	1229	1144	0.20
16	A	1180	1099	0.00
17	A	1160	1081	1.09
18	A	980	913	1.44
19	A	936	872	0.45
20	A	923	860	0.39
21	A	784	731	0.00
22	A	497	463	0.02
23	A	259	242	0.00
24	A	204	190	0.00
25	A	149	139	0.00
26	B	3209	2989	84.97
27	B	3195	2976	56.10
28	B	3192	2973	24.37
29	B	3138	2923	60.78
30	B	3119	2906	30.95
31	B	3110	2897	38.57
32	B	1549	1443	15.58
33	B	1545	1439	2.27
34	B	1539	1434	2.04
35	B	1462	1362	7.52
36	B	1411	1314	3.43
37	B	1322	1232	3.17
38	B	1296	1208	0.08
39	B	1213	1130	0.60
40	B	1149	1070	0.42
41	B	1012	943	1.63
42	B	993	925	0.75
43	B	928	865	0.50
44	B	808	753	0.14
45	B	607	565	1.31
46	B	376	351	0.03
47	B	315	293	0.01
48	B	227	211	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37712.6 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 35133.0 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 MP3=FULL/6-31+G**

A	B	C
0.15041	0.11188	0.07189

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.142	0.761	-0.165
C2	0.142	-0.761	-0.165
C3	0.142	0.761	1.356
C4	-0.142	-0.761	1.356
C5	0.671	1.665	-1.073
C6	-0.671	-1.665	-1.073
H7	-1.210	0.923	-0.338
H8	1.210	-0.923	-0.338
H9	1.191	0.975	1.561
H10	-0.476	1.396	1.988
H11	-1.191	-0.975	1.561
H12	0.476	-1.396	1.988
H13	1.738	1.517	-0.902
H14	0.466	1.455	-2.124
H15	0.443	2.715	-0.890
H16	-1.738	-1.517	-0.902
H17	-0.466	-1.455	-2.124
H18	-0.443	-2.715	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5491	1.5476	2.1519	1.5175	2.6443	1.0934	2.1664	2.1915	2.2694	2.6640	3.1099	2.1564	2.1645	2.1646	2.8783	2.9750	3.5641
C2	1.5491		2.1519	1.5476	2.6443	1.5175	2.1664	1.0934	2.6640	3.1099	2.1915	2.2694	2.8783	2.9750	3.5641	2.1564	2.1645	2.1646
C3	1.5476	2.1519		1.5473	2.6460	3.5281	2.1731	2.6158	1.0905	1.0884	2.1984	2.2716	2.8673	3.5630	2.9929	3.7182	4.1695	4.1795
C4	2.1519	1.5476	1.5473		3.5281	2.6460	2.6158	2.1731	2.1984	2.2716	1.0905	1.0884	3.7182	4.1695	4.1795	2.8673	3.5630	2.9929
C5	1.5175	2.6443	2.6460	3.5281		3.5903	2.1518	2.7436	2.7722	3.2804	4.1690	4.3334	1.0904	1.0906	1.0902	3.9953	3.4823	4.5234
C6	2.6443	1.5175	3.5281	2.6460	3.5903		2.7436	2.1518	4.1690	4.3334	2.7722	3.2804	3.9953	3.4823	4.5234	1.0904	1.0906	1.0902
H7	1.0934	2.1664	2.1731	2.6158	2.1518	2.7436		3.0429	3.0613	2.4841	2.6847	3.6913	3.0597	2.5058	2.5000	2.5599	3.0650	3.7586
H8	2.1664	1.0934	2.6158	2.1731	2.7436	2.1518	3.0429		2.6847	3.6913	3.0613	2.4841	2.5599	3.0650	3.7586	3.0597	2.5058	2.5000
H9	2.1915	2.6640	1.0905	2.1984	2.7722	4.1690	3.0613	2.6847		1.7717	3.0794	2.5133	2.5807	3.7856	3.0973	4.5677	4.7144	4.7222
H10	2.2694	3.1099	1.0884	2.2716	3.2804	4.3334	2.4841	3.6913	1.7717		2.5133	2.9493	3.6429	4.2185	3.2969	4.2936	5.0030	5.0184
H11	2.6640	2.1915	2.1984	1.0905	4.1690	2.7722	2.6847	3.0613	3.0794	2.5133		1.7717	4.5677	4.7144	4.7222	2.5807	3.7856	3.0973
H12	3.1099	2.2694	2.2716	1.0884	4.3334	3.2804	3.6913	2.4841	2.5133	2.9493	1.7717		4.2936	5.0030	5.0184	3.6429	4.2185	3.2969
H13	2.1564	2.8783	2.8673	3.7182	1.0904	3.9953	3.0597	2.5599	2.5807	3.6429	4.5677	4.2936		1.7647	1.7638	4.6147	3.8963	4.7617
H14	2.1645	2.9750	3.5630	4.1695	1.0906	3.4823	2.5058	3.0650	3.7856	4.2185	4.7144	5.0030	1.7647		1.7639	3.8963	3.0546	4.4423
H15	2.1646	3.5641	2.9929	4.1795	1.0902	4.5234	2.5000	3.7586	3.0973	3.2969	4.7222	5.0184	1.7638	1.7639		4.7617	4.4423	5.5023
H16	2.8783	2.1564	3.7182	2.8673	3.9953	1.0904	2.5599	3.0597	4.5677	4.2936	2.5807	3.6429	4.6147	3.8963	4.7617		1.7647	1.7638
H17	2.9750	2.1645	4.1695	3.5630	3.4823	1.0906	3.0650	2.5058	4.7144	5.0030	3.7856	4.2185	3.8963	3.0546	4.4423	1.7647		1.7639
H18	3.5641	2.1646	4.1795	2.9929	4.5234	1.0902	3.7586	2.5000	4.7222	5.0184	3.0973	3.2969	4.7617	4.4423	5.5023	1.7638	1.7639

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	88.039	C1	C2	C6	119.146
C1	C2	H8	108.910	C1	C3	C4	88.103
C1	C3	H9	111.158	C1	C3	H10	117.787
C1	C5	H13	110.483	C1	C5	H14	111.129
C1	C5	H15	111.151	C2	C1	C3	88.039
C2	C1	C5	119.146	C2	C1	H7	108.910
C2	C4	C3	88.103	C2	C4	H11	111.158
C2	C4	H12	117.787	C2	C6	H16	110.483
C2	C6	H17	111.129	C2	C6	H18	111.151
C3	C1	C5	119.365	C3	C1	H7	109.533
C3	C4	H11	111.736	C3	C4	H12	118.006
C4	C2	C6	119.365	C4	C2	H8	109.533
C4	C3	H9	111.736	C4	C3	H10	118.006
C5	C1	H7	109.938	C6	C2	H8	109.938
H9	C3	H10	108.802	H11	C4	H12	108.802
H13	C5	H14	108.021	H13	C5	H15	107.966
H14	C5	H15	107.962	H16	C6	H17	108.021
H16	C6	H18	107.966	H17	C6	H18	107.962

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/6-31+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: MP3=FULL/6-31+G**

States and conformations

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