CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-235.866679
Energy at 298.15K	-235.879987
HF Energy	-235.866679
Nuclear repulsion energy	249.230086

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	2985	7.20
2	A	3088	2980	32.69
3	A	3087	2978	21.09
4	A	3047	2940	24.01
5	A	3021	2915	27.58
6	A	3011	2906	0.12
7	A	1503	1450	1.42
8	A	1497	1445	3.21
9	A	1496	1444	0.10
10	A	1411	1362	1.16
11	A	1392	1343	5.51
12	A	1292	1247	0.49
13	A	1256	1212	1.09
14	A	1230	1187	0.11
15	A	1192	1151	0.17
16	A	1134	1094	0.00
17	A	1122	1083	1.83
18	A	952	919	0.44
19	A	910	878	1.05
20	A	889	858	0.59
21	A	757	730	0.02
22	A	473	456	0.01
23	A	255	246	0.00
24	A	208	201	0.01
25	A	123	119	0.01
26	B	3107	2998	82.67
27	B	3088	2980	51.87
28	B	3086	2978	22.89
29	B	3045	2938	56.67
30	B	3023	2918	30.88
31	B	3019	2913	28.41
32	B	1496	1444	4.19
33	B	1496	1443	8.98
34	B	1483	1431	0.72
35	B	1406	1357	2.80
36	B	1358	1310	4.80
37	B	1284	1239	1.65
38	B	1261	1217	0.02
39	B	1177	1136	0.53
40	B	1102	1064	1.53
41	B	987	952	2.77
42	B	966	933	1.63
43	B	896	865	0.19
44	B	781	753	0.22
45	B	592	571	1.63
46	B	370	357	0.04
47	B	304	293	0.02
48	B	230	222	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36495.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 35218.2 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 B3LYP/6-31G(2df,p)

A	B	C
0.14963	0.11018	0.07124

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.128	0.769	-0.174
C2	0.128	-0.769	-0.174
C3	0.128	0.765	1.360
C4	-0.128	-0.765	1.360
C5	0.714	1.664	-1.070
C6	-0.714	-1.664	-1.070
H7	-1.194	0.950	-0.364
H8	1.194	-0.950	-0.364
H9	1.173	1.000	1.587
H10	-0.511	1.393	1.986
H11	-1.173	-1.000	1.587
H12	0.511	-1.393	1.986
H13	1.784	1.502	-0.891
H14	0.519	1.467	-2.130
H15	0.504	2.725	-0.887
H16	-1.784	-1.502	-0.891
H17	-0.519	-1.467	-2.130
H18	-0.504	-2.725	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5591	1.5545	2.1690	1.5209	2.6586	1.0978	2.1769	2.2012	2.2808	2.7057	3.1221	2.1694	2.1758	2.1754	2.9009	2.9970	3.5855
C2	1.5591		2.1690	1.5545	2.6586	1.5209	2.1769	1.0978	2.7057	3.1221	2.2012	2.2808	2.9009	2.9970	3.5855	2.1694	2.1758	2.1754
C3	1.5545	2.1690		1.5515	2.6558	3.5373	2.1796	2.6550	1.0952	1.0930	2.2043	2.2795	2.8900	3.5812	3.0047	3.7231	4.1930	4.1982
C4	2.1690	1.5545	1.5515		3.5373	2.6558	2.6550	2.1796	2.2043	2.2795	1.0952	1.0930	3.7231	4.1930	4.1982	2.8900	3.5812	3.0047
C5	1.5209	2.6586	2.6558	3.5373		3.6224	2.1560	2.7506	2.7765	3.3035	4.2090	4.3275	1.0963	1.0962	1.0960	4.0371	3.5291	4.5587
C6	2.6586	1.5209	3.5373	2.6558	3.6224		2.7506	2.1560	4.2090	4.3275	2.7765	3.3035	4.0371	3.5291	4.5587	1.0963	1.0962	1.0960
H7	1.0978	2.1769	2.1796	2.6550	2.1560	2.7506		3.0517	3.0675	2.4870	2.7582	3.7308	3.0738	2.5145	2.5110	2.5771	3.0692	3.7755
H8	2.1769	1.0978	2.6550	2.1796	2.7506	2.1560	3.0517		2.7582	3.7308	3.0675	2.4870	2.5771	3.0692	3.7755	3.0738	2.5145	2.5110
H9	2.2012	2.7057	1.0952	2.2043	2.7765	4.2090	3.0675	2.7582		1.7749	3.0828	2.5145	2.6012	3.8028	3.0890	4.5982	4.7714	4.7753
H10	2.2808	3.1221	1.0930	2.2795	3.3035	4.3275	2.4870	3.7308	1.7749		2.5145	2.9670	3.6822	4.2442	3.3257	4.2759	5.0126	5.0209
H11	2.7057	2.2012	2.2043	1.0952	4.2090	2.7765	2.7582	3.0675	3.0828	2.5145		1.7749	4.5982	4.7714	4.7753	2.6012	3.8028	3.0890
H12	3.1221	2.2808	2.2795	1.0930	4.3275	3.3035	3.7308	2.4870	2.5145	2.9670	1.7749		4.2759	5.0126	5.0209	3.6822	4.2442	3.3257
H13	2.1694	2.9009	2.8900	3.7231	1.0963	4.0371	3.0738	2.5771	2.6012	3.6822	4.5982	4.2759		1.7703	1.7695	4.6639	3.9568	4.8063
H14	2.1758	2.9970	3.5812	4.1930	1.0962	3.5291	2.5145	3.0692	3.8028	4.2442	4.7714	5.0126	1.7703		1.7682	3.9568	3.1130	4.4906
H15	2.1754	3.5855	3.0047	4.1982	1.0960	4.5587	2.5110	3.7755	3.0890	3.3257	4.7753	5.0209	1.7695	1.7682		4.8063	4.4906	5.5417
H16	2.9009	2.1694	3.7231	2.8900	4.0371	1.0963	2.5771	3.0738	4.5982	4.2759	2.6012	3.6822	4.6639	3.9568	4.8063		1.7703	1.7695
H17	2.9970	2.1758	4.1930	3.5812	3.5291	1.0962	3.0692	2.5145	4.7714	5.0126	3.8028	4.2442	3.9568	3.1130	4.4906	1.7703		1.7682
H18	3.5855	2.1754	4.1982	3.0047	4.5587	1.0960	3.7755	2.5110	4.7753	5.0209	3.0890	3.3257	4.8063	4.4906	5.5417	1.7695	1.7682

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	88.314	C1	C2	C6	119.342
C1	C2	H8	108.793	C1	C3	C4	88.588
C1	C3	H9	111.163	C1	C3	H10	117.918
C1	C5	H13	110.927	C1	C5	H14	111.446
C1	C5	H15	111.430	C2	C1	C3	88.314
C2	C1	C5	119.342	C2	C1	H7	108.793
C2	C4	C3	88.588	C2	C4	H11	111.163
C2	C4	H12	117.918	C2	C6	H16	110.927
C2	C6	H17	111.446	C2	C6	H18	111.430
C3	C1	C5	119.433	C3	C1	H7	109.315
C3	C4	H11	111.622	C3	C4	H12	118.044
C4	C2	C6	119.433	C4	C2	H8	109.315
C4	C3	H9	111.622	C4	C3	H10	118.044
C5	C1	H7	109.775	C6	C2	H8	109.775
H9	C3	H10	108.405	H11	C4	H12	108.405
H13	C5	H14	107.691	H13	C5	H15	107.632
H14	C5	H15	107.528	H16	C6	H17	107.691
H16	C6	H18	107.632	H17	C6	H18	107.528

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/6-31G(2df,p)

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: B3LYP/6-31G(2df,p)

States and conformations

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