CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-235.948561
Energy at 298.15K	-235.961820
HF Energy	-235.948561
Nuclear repulsion energy	249.868544

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	2983	13.25
2	A	3073	2976	56.16
3	A	3072	2975	6.08
4	A	3036	2939	27.14
5	A	3010	2915	31.10
6	A	3002	2907	0.01
7	A	1508	1460	3.72
8	A	1505	1457	0.18
9	A	1504	1457	1.91
10	A	1413	1368	1.30
11	A	1387	1343	5.74
12	A	1286	1245	0.01
13	A	1254	1214	1.01
14	A	1228	1189	0.35
15	A	1190	1153	0.18
16	A	1130	1094	0.01
17	A	1121	1085	2.12
18	A	951	921	0.67
19	A	902	874	0.96
20	A	886	858	0.72
21	A	752	728	0.02
22	A	460	446	0.01
23	A	242	234	0.00
24	A	210	203	0.00
25	A	125	121	0.00
26	B	3094	2996	94.69
27	B	3074	2976	62.50
28	B	3071	2974	29.02
29	B	3034	2938	67.92
30	B	3015	2919	26.10
31	B	3009	2913	38.57
32	B	1506	1458	13.04
33	B	1504	1456	2.51
34	B	1488	1441	1.71
35	B	1409	1364	4.39
36	B	1355	1312	5.65
37	B	1279	1238	2.45
38	B	1260	1220	0.07
39	B	1176	1139	0.54
40	B	1099	1064	1.21
41	B	979	948	2.52
42	B	958	928	1.67
43	B	896	868	0.27
44	B	776	752	0.26
45	B	576	558	1.48
46	B	362	350	0.03
47	B	293	284	0.01
48	B	220	213	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36380.6 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 35227.3 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 TPSSh/cc-pVTZ

A	B	C
0.15000	0.11109	0.07146

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.136	0.765	-0.169
C2	0.136	-0.765	-0.169
C3	0.136	0.762	1.358
C4	-0.136	-0.762	1.358
C5	0.688	1.669	-1.072
C6	-0.688	-1.669	-1.072
H7	-1.203	0.936	-0.347
H8	1.203	-0.936	-0.347
H9	1.183	0.985	1.574
H10	-0.493	1.393	1.988
H11	-1.183	-0.985	1.574
H12	0.493	-1.393	1.988
H13	1.757	1.517	-0.900
H14	0.485	1.467	-2.128
H15	0.465	2.724	-0.888
H16	-1.757	-1.517	-0.900
H17	-0.485	-1.467	-2.128
H18	-0.465	-2.724	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5544	1.5502	2.1592	1.5204	2.6547	1.0953	2.1721	2.1966	2.2743	2.6832	3.1153	2.1644	2.1719	2.1712	2.8942	2.9905	3.5776
C2	1.5544		2.1592	1.5502	2.6547	1.5204	2.1721	1.0953	2.6832	3.1153	2.1966	2.2743	2.8942	2.9905	3.5776	2.1644	2.1719	2.1712
C3	1.5502	2.1592		1.5479	2.6520	3.5345	2.1744	2.6323	1.0928	1.0913	2.1998	2.2738	2.8809	3.5735	3.0001	3.7253	4.1837	4.1898
C4	2.1592	1.5502	1.5479		3.5345	2.6520	2.6323	2.1744	2.1998	2.2738	1.0928	1.0913	3.7253	4.1837	4.1898	2.8809	3.5735	3.0001
C5	1.5204	2.6547	2.6520	3.5345		3.6104	2.1534	2.7528	2.7779	3.2917	4.1893	4.3336	1.0938	1.0939	1.0937	4.0202	3.5104	4.5453
C6	2.6547	1.5204	3.5345	2.6520	3.6104		2.7528	2.1534	4.1893	4.3336	2.7779	3.2917	4.0202	3.5104	4.5453	1.0938	1.0939	1.0937
H7	1.0953	2.1721	2.1744	2.6323	2.1534	2.7528		3.0482	3.0637	2.4828	2.7174	3.7087	3.0668	2.5104	2.5038	2.5757	3.0757	3.7725
H8	2.1721	1.0953	2.6323	2.1744	2.7528	2.1534	3.0482		2.7174	3.7087	3.0637	2.4828	2.5757	3.0757	3.7725	3.0668	2.5104	2.5038
H9	2.1966	2.6832	1.0928	2.1998	2.7779	4.1893	3.0637	2.7174		1.7742	3.0795	2.5111	2.5954	3.7981	3.0985	4.5863	4.7437	4.7472
H10	2.2743	3.1153	1.0913	2.2738	3.2917	4.3336	2.4828	3.7087	1.7742		2.5111	2.9562	3.6635	4.2312	3.3103	4.2910	5.0120	5.0221
H11	2.6832	2.1966	2.1998	1.0928	4.1893	2.7779	2.7174	3.0637	3.0795	2.5111		1.7742	4.5863	4.7437	4.7472	2.5954	3.7981	3.0985
H12	3.1153	2.2743	2.2738	1.0913	4.3336	3.2917	3.7087	2.4828	2.5111	2.9562	1.7742		4.2910	5.0120	5.0221	3.6635	4.2312	3.3103
H13	2.1644	2.8942	2.8809	3.7253	1.0938	4.0202	3.0668	2.5757	2.5954	3.6635	4.5863	4.2910		1.7687	1.7679	4.6437	3.9296	4.7883
H14	2.1719	2.9905	3.5735	4.1837	1.0939	3.5104	2.5104	3.0757	3.7981	4.2312	4.7437	5.0120	1.7687		1.7660	3.9296	3.0897	4.4722
H15	2.1712	3.5776	3.0001	4.1898	1.0937	4.5453	2.5038	3.7725	3.0985	3.3103	4.7472	5.0221	1.7679	1.7660		4.7883	4.4722	5.5264
H16	2.8942	2.1644	3.7253	2.8809	4.0202	1.0938	2.5757	3.0668	4.5863	4.2910	2.5954	3.6635	4.6437	3.9296	4.7883		1.7687	1.7679
H17	2.9905	2.1719	4.1837	3.5735	3.5104	1.0939	3.0757	2.5104	4.7437	5.0120	3.7981	4.2312	3.9296	3.0897	4.4722	1.7687		1.7660
H18	3.5776	2.1712	4.1898	3.0001	4.5453	1.0937	3.7725	2.5038	4.7472	5.0221	3.0985	3.3103	4.7883	4.4722	5.5264	1.7679	1.7660

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	88.130	C1	C2	C6	119.391
C1	C2	H8	108.884	C1	C3	C4	88.364
C1	C3	H9	111.241	C1	C3	H10	117.798
C1	C5	H13	110.719	C1	C5	H14	111.311
C1	C5	H15	111.264	C2	C1	C3	88.130
C2	C1	C5	119.391	C2	C1	H7	108.884
C2	C4	C3	88.364	C2	C4	H11	111.241
C2	C4	H12	117.798	C2	C6	H16	110.719
C2	C6	H17	111.311	C2	C6	H18	111.264
C3	C1	C5	119.456	C3	C1	H7	109.346
C3	C4	H11	111.665	C3	C4	H12	117.951
C4	C2	C6	119.456	C4	C2	H8	109.346
C4	C3	H9	111.665	C4	C3	H10	117.951
C5	C1	H7	109.756	C6	C2	H8	109.756
H9	C3	H10	108.646	H11	C4	H12	108.646
H13	C5	H14	107.894	H13	C5	H15	107.837
H14	C5	H15	107.657	H16	C6	H17	107.894
H16	C6	H18	107.837	H17	C6	H18	107.657

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.010
2	C	-0.010
3	C	-0.107
4	C	-0.107
5	C	-0.218
6	C	-0.218
7	H	0.037
8	H	0.037
9	H	0.044
10	H	0.054
11	H	0.044
12	H	0.054
13	H	0.063
14	H	0.068
15	H	0.069
16	H	0.063
17	H	0.068
18	H	0.069

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	-0.086	0.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.482	0.575	0.000
y	0.575	11.225	0.000
z	0.000	0.000	10.955

<r²> (average value of r²) Å²

<r²>	184.896
(<r²>)^1/2	13.598

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

using model chemistry: TPSSh/cc-pVTZ

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: TPSSh/cc-pVTZ

States and conformations

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