CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-235.147419
Energy at 298.15K	-235.160877
HF Energy	-234.244385
Nuclear repulsion energy	250.847393

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 MP2/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	2993	11.17
2	A	3152	2988	11.89
3	A	3151	2987	31.84
4	A	3095	2934	25.59
5	A	3071	2911	2.02
6	A	3064	2905	21.70
7	A	1527	1447	2.52
8	A	1520	1441	1.65
9	A	1514	1435	3.60
10	A	1432	1357	4.19
11	A	1413	1340	2.74
12	A	1304	1236	0.51
13	A	1274	1207	1.79
14	A	1245	1180	0.24
15	A	1211	1148	0.12
16	A	1165	1105	0.05
17	A	1136	1077	1.68
18	A	967	916	1.23
19	A	925	877	0.56
20	A	906	859	0.42
21	A	774	734	0.00
22	A	496	470	0.01
23	A	259	246	0.00
24	A	195	185	0.00
25	A	160	152	0.00
26	B	3170	3005	68.59
27	B	3153	2989	48.66
28	B	3150	2986	20.61
29	B	3094	2933	57.93
30	B	3082	2922	21.46
31	B	3064	2904	33.20
32	B	1519	1440	16.39
33	B	1512	1434	2.84
34	B	1506	1428	1.76
35	B	1423	1349	7.21
36	B	1377	1306	4.47
37	B	1298	1231	3.04
38	B	1268	1202	0.05
39	B	1196	1133	0.39
40	B	1132	1073	0.51
41	B	998	946	2.21
42	B	981	930	0.98
43	B	919	871	0.42
44	B	799	757	0.16
45	B	595	564	1.26
46	B	373	353	0.04
47	B	311	295	0.02
48	B	224	213	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37130.1 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 35195.7 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 MP2/TZVP

A	B	C
0.15051	0.11278	0.07219

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

Geometric Data calculated at MP2/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.152	0.758	-0.159
C2	0.152	-0.758	-0.159
C3	0.152	0.758	1.356
C4	-0.152	-0.758	1.356
C5	0.634	1.670	-1.078
C6	-0.634	-1.670	-1.078
H7	-1.229	0.893	-0.308
H8	1.229	-0.893	-0.308
H9	1.215	0.940	1.529
H10	-0.437	1.407	2.004
H11	-1.215	-0.940	1.529
H12	0.437	-1.407	2.004
H13	1.706	1.538	-0.913
H14	0.423	1.451	-2.127
H15	0.393	2.720	-0.898
H16	-1.706	-1.538	-0.913
H17	-0.423	-1.451	-2.127
H18	-0.393	-2.720	-0.898

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5466	1.5450	2.1432	1.5138	2.6406	1.0955	2.1573	2.1789	2.2765	2.6199	3.1170	2.1507	2.1643	2.1660	2.8734	2.9713	3.5642
C2	1.5466		2.1432	1.5450	2.6406	1.5138	2.1573	1.0955	2.6199	3.1170	2.1789	2.2765	2.8734	2.9713	3.5642	2.1507	2.1643	2.1660
C3	1.5450	2.1432		1.5452	2.6435	3.5260	2.1659	2.5794	1.0925	1.0903	2.1862	2.2777	2.8590	3.5620	2.9985	3.7240	4.1643	4.1800
C4	2.1432	1.5450	1.5452		3.5260	2.6435	2.5794	2.1659	2.1862	2.2777	1.0925	1.0903	3.7240	4.1643	4.1800	2.8590	3.5620	2.9985
C5	1.5138	2.6406	2.6435	3.5260		3.5721	2.1596	2.7415	2.7682	3.2734	4.1259	4.3595	1.0925	1.0926	1.0923	3.9734	3.4580	4.5119
C6	2.6406	1.5138	3.5260	2.6435	3.5721		2.7415	2.1596	4.1259	4.3595	2.7682	3.2734	3.9734	3.4580	4.5119	1.0925	1.0926	1.0923
H7	1.0955	2.1573	2.1659	2.5794	2.1596	2.7415		3.0378	3.0568	2.4971	2.5951	3.6622	3.0645	2.5199	2.5130	2.5503	3.0747	3.7553
H8	2.1573	1.0955	2.5794	2.1659	2.7415	2.1596	3.0378		2.5951	3.6622	3.0568	2.4971	2.5503	3.0747	3.7553	3.0645	2.5199	2.5130
H9	2.1789	2.6199	1.0925	2.1862	2.7682	4.1259	3.0568	2.5951		1.7813	3.0723	2.5182	2.5614	3.7753	3.1197	4.5423	4.6655	4.6768
H10	2.2765	3.1170	1.0903	2.2777	3.2734	4.3595	2.4971	3.6622	1.7813		2.5182	2.9470	3.6224	4.2205	3.2921	4.3351	5.0238	5.0458
H11	2.6199	2.1789	2.1862	1.0925	4.1259	2.7682	2.5951	3.0568	3.0723	2.5182		1.7813	4.5423	4.6655	4.6768	2.5614	3.7753	3.1197
H12	3.1170	2.2765	2.2777	1.0903	4.3595	3.2734	3.6622	2.4971	2.5182	2.9470	1.7813		4.3351	5.0238	5.0458	3.6224	4.2205	3.2921
H13	2.1507	2.8734	2.8590	3.7240	1.0925	3.9734	3.0645	2.5503	2.5614	3.6224	4.5423	4.3351		1.7680	1.7667	4.5930	3.8650	4.7469
H14	2.1643	2.9713	3.5620	4.1643	1.0926	3.4580	2.5199	3.0747	3.7753	4.2205	4.6655	5.0238	1.7680		1.7669	3.8650	3.0227	4.4242
H15	2.1660	3.5642	2.9985	4.1800	1.0923	4.5119	2.5130	3.7553	3.1197	3.2921	4.6768	5.0458	1.7667	1.7669		4.7469	4.4242	5.4965
H16	2.8734	2.1507	3.7240	2.8590	3.9734	1.0925	2.5503	3.0645	4.5423	4.3351	2.5614	3.6224	4.5930	3.8650	4.7469		1.7680	1.7667
H17	2.9713	2.1643	4.1643	3.5620	3.4580	1.0926	3.0747	2.5199	4.6655	5.0238	3.7753	4.2205	3.8650	3.0227	4.4242	1.7680		1.7669
H18	3.5642	2.1660	4.1800	2.9985	4.5119	1.0923	3.7553	2.5130	4.6768	5.0458	3.1197	3.2921	4.7469	4.4242	5.4965	1.7667	1.7669

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	87.772	C1	C2	C6	119.264
C1	C2	H8	108.264	C1	C3	C4	87.820
C1	C3	H9	110.226	C1	C3	H10	118.475
C1	C5	H13	110.168	C1	C5	H14	111.250
C1	C5	H15	111.400	C2	C1	C3	87.772
C2	C1	C5	119.264	C2	C1	H7	108.264
C2	C4	C3	87.820	C2	C4	H11	110.226
C2	C4	H12	118.475	C2	C6	H16	110.168
C2	C6	H17	111.250	C2	C6	H18	111.400
C3	C1	C5	119.582	C3	C1	H7	109.031
C3	C4	H11	110.789	C3	C4	H12	118.567
C4	C2	C6	119.582	C4	C2	H8	109.031
C4	C3	H9	110.789	C4	C3	H10	118.567
C5	C1	H7	110.690	C6	C2	H8	110.690
H9	C3	H10	109.390	H11	C4	H12	109.390
H13	C5	H14	108.022	H13	C5	H15	107.923
H14	C5	H15	107.943	H16	C6	H17	108.022
H16	C6	H18	107.923	H17	C6	H18	107.943

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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: MP2/TZVP

States and conformations

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