CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.530153
Energy at 298.15K	-235.543552
HF Energy	-235.270945
Nuclear repulsion energy	249.735720

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	2980	0.25
2	A	3138	2979	24.27
3	A	3136	2977	37.76
4	A	3089	2932	22.55
5	A	3066	2910	27.51
6	A	3054	2899	0.23
7	A	1553	1474	1.54
8	A	1547	1468	3.72
9	A	1546	1467	0.33
10	A	1457	1383	1.88
11	A	1430	1357	4.22
12	A	1322	1255	0.19
13	A	1288	1223	1.24
14	A	1256	1192	0.13
15	A	1219	1157	0.18
16	A	1160	1101	0.05
17	A	1149	1090	1.84
18	A	971	922	0.90
19	A	930	883	1.22
20	A	908	862	0.69
21	A	773	733	0.04
22	A	486	462	0.01
23	A	257	244	0.00
24	A	208	198	0.02
25	A	137	130	0.01
26	B	3151	2991	90.65
27	B	3139	2979	47.55
28	B	3136	2977	22.39
29	B	3087	2931	55.94
30	B	3066	2911	37.09
31	B	3064	2909	23.81
32	B	1546	1468	11.01
33	B	1545	1467	4.20
34	B	1532	1454	1.33
35	B	1452	1378	4.22
36	B	1396	1325	4.05
37	B	1313	1246	1.74
38	B	1286	1221	0.08
39	B	1204	1143	0.73
40	B	1128	1071	0.77
41	B	1008	957	3.11
42	B	988	938	1.71
43	B	916	870	0.34
44	B	800	760	0.37
45	B	598	567	1.68
46	B	374	355	0.06
47	B	312	296	0.04
48	B	232	220	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37246.3 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35354.2 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 B2PLYP/6-31G*

A	B	C
0.14990	0.11101	0.07150

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.137	0.765	-0.168
C2	0.137	-0.765	-0.168
C3	0.137	0.762	1.358
C4	-0.137	-0.762	1.358
C5	0.682	1.669	-1.073
C6	-0.682	-1.669	-1.073
H7	-1.208	0.930	-0.342
H8	1.208	-0.930	-0.342
H9	1.190	0.978	1.567
H10	-0.483	1.399	1.994
H11	-1.190	-0.978	1.567
H12	0.483	-1.399	1.994
H13	1.754	1.517	-0.905
H14	0.477	1.467	-2.130
H15	0.462	2.726	-0.888
H16	-1.754	-1.517	-0.905
H17	-0.477	-1.467	-2.130
H18	-0.462	-2.726	-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		1.5546	1.5503	2.1586	1.5196	2.6543	1.0979	2.1713	2.1944	2.2794	2.6757	3.1213	2.1641	2.1730	2.1730	2.8925	2.9918	3.5794
C2	1.5546		2.1586	1.5503	2.6543	1.5196	2.1713	1.0979	2.6757	3.1213	2.1944	2.2794	2.8925	2.9918	3.5794	2.1641	2.1730	2.1730
C3	1.5503	2.1586		1.5476	2.6524	3.5347	2.1745	2.6271	1.0951	1.0934	2.1980	2.2789	2.8823	3.5755	3.0017	3.7268	4.1850	4.1914
C4	2.1586	1.5503	1.5476		3.5347	2.6524	2.6271	2.1745	2.1980	2.2789	1.0951	1.0934	3.7268	4.1850	4.1914	2.8823	3.5755	3.0017
C5	1.5196	2.6543	2.6524	3.5347		3.6068	2.1576	2.7514	2.7765	3.2929	4.1821	4.3435	1.0953	1.0954	1.0952	4.0145	3.5070	4.5455
C6	2.6543	1.5196	3.5347	2.6524	3.6068		2.7514	2.1576	4.1821	4.3435	2.7765	3.2929	4.0145	3.5070	4.5455	1.0953	1.0954	1.0952
H7	1.0979	2.1713	2.1745	2.6271	2.1576	2.7514		3.0498	3.0656	2.4906	2.7001	3.7076	3.0715	2.5152	2.5121	2.5699	3.0791	3.7715
H8	2.1713	1.0979	2.6271	2.1745	2.7514	2.1576	3.0498		2.7001	3.7076	3.0656	2.4906	2.5699	3.0791	3.7715	3.0715	2.5152	2.5121
H9	2.1944	2.6757	1.0951	2.1980	2.7765	4.1821	3.0656	2.7001		1.7771	3.0807	2.5168	2.5925	3.7973	3.1005	4.5830	4.7363	4.7412
H10	2.2794	3.1213	1.0934	2.2789	3.2929	4.3435	2.4906	3.7076	1.7771		2.5168	2.9606	3.6639	4.2354	3.3108	4.3039	5.0227	5.0323
H11	2.6757	2.1944	2.1980	1.0951	4.1821	2.7765	2.7001	3.0656	3.0807	2.5168		1.7771	4.5830	4.7363	4.7412	2.5925	3.7973	3.1005
H12	3.1213	2.2794	2.2789	1.0934	4.3435	3.2929	3.7076	2.4906	2.5168	2.9606	1.7771		4.3039	5.0227	5.0323	3.6639	4.2354	3.3108
H13	2.1641	2.8925	2.8823	3.7268	1.0953	4.0145	3.0715	2.5699	2.5925	3.6639	4.5830	4.3039		1.7702	1.7696	4.6377	3.9222	4.7866
H14	2.1730	2.9918	3.5755	4.1850	1.0954	3.5070	2.5152	3.0791	3.7973	4.2354	4.7363	5.0227	1.7702		1.7686	3.9222	3.0856	4.4728
H15	2.1730	3.5794	3.0017	4.1914	1.0952	4.5455	2.5121	3.7715	3.1005	3.3108	4.7412	5.0323	1.7696	1.7686		4.7866	4.4728	5.5295
H16	2.8925	2.1641	3.7268	2.8823	4.0145	1.0953	2.5699	3.0715	4.5830	4.3039	2.5925	3.6639	4.6377	3.9222	4.7866		1.7702	1.7696
H17	2.9918	2.1730	4.1850	3.5755	3.5070	1.0954	3.0791	2.5152	4.7363	5.0227	3.7973	4.2354	3.9222	3.0856	4.4728	1.7702		1.7686
H18	3.5794	2.1730	4.1914	3.0017	4.5455	1.0952	3.7715	2.5121	4.7412	5.0323	3.1005	3.3108	4.7866	4.4728	5.5295	1.7696	1.7686

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	88.089	C1	C2	C6	119.395
C1	C2	H8	108.659	C1	C3	C4	88.342
C1	C3	H9	110.929	C1	C3	H10	118.099
C1	C5	H13	110.662	C1	C5	H14	111.366
C1	C5	H15	111.379	C2	C1	C3	88.089
C2	C1	C5	119.395	C2	C1	H7	108.659
C2	C4	C3	88.342	C2	C4	H11	110.929
C2	C4	H12	118.099	C2	C6	H16	110.662
C2	C6	H17	111.366	C2	C6	H18	111.379
C3	C1	C5	119.537	C3	C1	H7	109.205
C3	C4	H11	111.405	C3	C4	H12	118.267
C4	C2	C6	119.537	C4	C2	H8	109.205
C4	C3	H9	111.405	C4	C3	H10	118.267
C5	C1	H7	109.983	C6	C2	H8	109.983
H9	C3	H10	108.590	H11	C4	H12	108.590
H13	C5	H14	107.817	H13	C5	H15	107.772
H14	C5	H15	107.680	H16	C6	H17	107.817
H16	C6	H18	107.772	H17	C6	H18	107.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	C	-0.103
3	C	-0.302
4	C	-0.302
5	C	-0.463
6	C	-0.463
7	H	0.135
8	H	0.135
9	H	0.144
10	H	0.145
11	H	0.144
12	H	0.145
13	H	0.145
14	H	0.149
15	H	0.150
16	H	0.145
17	H	0.149
18	H	0.150

Electric dipole moments

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	8.304	0.362	0.000
y	0.362	9.518	0.000
z	0.000	0.000	9.300

<r²> (average value of r²) Å²

<r²>	184.804
(<r²>)^1/2	13.594

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

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