CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-235.682089
Energy at 298.15K	-235.695228
HF Energy	-235.682089
Nuclear repulsion energy	247.106603

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3017	2993	0.17
2	A	3013	2989	59.25
3	A	3012	2988	14.01
4	A	2975	2951	24.63
5	A	2954	2930	34.52
6	A	2935	2911	1.19
7	A	1493	1481	1.64
8	A	1491	1478	2.52
9	A	1489	1477	0.08
10	A	1399	1388	0.10
11	A	1365	1354	6.95
12	A	1265	1255	0.67
13	A	1232	1222	0.89
14	A	1202	1192	0.11
15	A	1169	1159	0.22
16	A	1100	1091	0.68
17	A	1092	1083	1.44
18	A	925	917	0.58
19	A	895	888	1.21
20	A	858	851	0.50
21	A	734	728	0.05
22	A	462	458	0.00
23	A	252	250	0.00
24	A	208	206	0.02
25	A	121	120	0.02
26	B	3031	3006	108.16
27	B	3015	2990	51.00
28	B	3011	2987	31.68
29	B	2973	2949	64.17
30	B	2952	2928	42.62
31	B	2946	2922	27.55
32	B	1490	1478	7.37
33	B	1489	1477	4.98
34	B	1475	1463	0.64
35	B	1395	1384	1.72
36	B	1334	1324	5.71
37	B	1259	1249	1.61
38	B	1233	1223	0.04
39	B	1152	1143	0.69
40	B	1068	1059	1.32
41	B	970	962	3.28
42	B	953	945	1.64
43	B	870	863	0.19
44	B	766	760	0.31
45	B	578	573	1.76
46	B	361	359	0.04
47	B	300	297	0.04
48	B	230	228	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35755.0 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 35465.4 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 BLYP/6-31G*

A	B	C
0.14733	0.10809	0.07001

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.128	0.775	-0.174
C2	0.128	-0.775	-0.174
C3	0.128	0.771	1.372
C4	-0.128	-0.771	1.372
C5	0.715	1.683	-1.080
C6	-0.715	-1.683	-1.080
H7	-1.202	0.960	-0.364
H8	1.202	-0.960	-0.364
H9	1.181	1.009	1.604
H10	-0.517	1.404	2.004
H11	-1.181	-1.009	1.604
H12	0.517	-1.404	2.004
H13	1.794	1.528	-0.902
H14	0.520	1.482	-2.149
H15	0.497	2.750	-0.899
H16	-1.794	-1.528	-0.902
H17	-0.520	-1.482	-2.149
H18	-0.497	-2.750	-0.899

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5719	1.5669	2.1867	1.5357	2.6855	1.1061	2.1948	2.2200	2.2992	2.7298	3.1472	2.1888	2.1956	2.1950	2.9340	3.0250	3.6185
C2	1.5719		2.1867	1.5669	2.6855	1.5357	2.1948	1.1061	2.7298	3.1472	2.2200	2.2992	2.9340	3.0250	3.6185	2.1888	2.1956	2.1950
C3	1.5669	2.1867		1.5637	2.6816	3.5708	2.1957	2.6765	1.1034	1.1022	2.2217	2.2977	2.9182	3.6130	3.0349	3.7616	4.2301	4.2368
C4	2.1867	1.5669	1.5637		3.5708	2.6816	2.6765	2.1957	2.2217	2.2977	1.1034	1.1022	3.7616	4.2301	4.2368	2.9182	3.6130	3.0349
C5	1.5357	2.6855	2.6816	3.5708		3.6581	2.1712	2.7811	2.8067	3.3328	4.2484	4.3679	1.1041	1.1044	1.1042	4.0791	3.5621	4.6002
C6	2.6855	1.5357	3.5708	2.6816	3.6581		2.7811	2.1712	4.2484	4.3679	2.8067	3.3328	4.0791	3.5621	4.6002	1.1041	1.1044	1.1042
H7	1.1061	2.1948	2.1957	2.6765	2.1712	2.7811		3.0765	3.0911	2.5048	2.7839	3.7612	3.0965	2.5347	2.5262	2.6126	3.1001	3.8140
H8	2.1948	1.1061	2.6765	2.1957	2.7811	2.1712	3.0765		2.7839	3.7612	3.0911	2.5048	2.6126	3.1001	3.8140	3.0965	2.5347	2.5262
H9	2.2200	2.7298	1.1034	2.2217	2.8067	4.2484	3.0911	2.7839		1.7878	3.1058	2.5338	2.6314	3.8396	3.1249	4.6433	4.8147	4.8180
H10	2.2992	3.1472	1.1022	2.2977	3.3328	4.3679	2.5048	3.7612	1.7878		2.5338	2.9913	3.7141	4.2805	3.3567	4.3202	5.0565	5.0676
H11	2.7298	2.2200	2.2217	1.1034	4.2484	2.8067	2.7839	3.0911	3.1058	2.5338		1.7878	4.6433	4.8147	4.8180	2.6314	3.8396	3.1249
H12	3.1472	2.2992	2.2977	1.1022	4.3679	3.3328	3.7612	2.5048	2.5338	2.9913	1.7878		4.3202	5.0565	5.0676	3.7141	4.2805	3.3567
H13	2.1888	2.9340	2.9182	3.7616	1.1041	4.0791	3.0965	2.6126	2.6314	3.7141	4.6433	4.3202		1.7829	1.7821	4.7125	3.9963	4.8531
H14	2.1956	3.0250	3.6130	4.2301	1.1044	3.5621	2.5347	3.1001	3.8396	4.2805	4.8147	5.0565	1.7829		1.7806	3.9963	3.1417	4.5290
H15	2.1950	3.6185	3.0349	4.2368	1.1042	4.6002	2.5262	3.8140	3.1249	3.3567	4.8180	5.0676	1.7821	1.7806		4.8531	4.5290	5.5900
H16	2.9340	2.1888	3.7616	2.9182	4.0791	1.1041	2.6126	3.0965	4.6433	4.3202	2.6314	3.7141	4.7125	3.9963	4.8531		1.7829	1.7821
H17	3.0250	2.1956	4.2301	3.6130	3.5621	1.1044	3.1001	2.5347	4.8147	5.0565	3.8396	4.2805	3.9963	3.1417	4.5290	1.7829		1.7806
H18	3.6185	2.1950	4.2368	3.0349	4.6002	1.1042	3.8140	2.5262	4.8180	5.0676	3.1249	3.3567	4.8531	4.5290	5.5900	1.7821	1.7806

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	88.316	C1	C2	C6	119.572
C1	C2	H8	108.833	C1	C3	C4	88.610
C1	C3	H9	111.294	C1	C3	H10	117.895
C1	C5	H13	110.967	C1	C5	H14	111.492
C1	C5	H15	111.459	C2	C1	C3	88.316
C2	C1	C5	119.572	C2	C1	H7	108.833
C2	C4	C3	88.610	C2	C4	H11	111.294
C2	C4	H12	117.895	C2	C6	H16	110.967
C2	C6	H17	111.492	C2	C6	H18	111.459
C3	C1	C5	119.602	C3	C1	H7	109.237
C3	C4	H11	111.654	C3	C4	H12	118.022
C4	C2	C6	119.602	C4	C2	H8	109.237
C4	C3	H9	111.654	C4	C3	H10	118.022
C5	C1	H7	109.471	C6	C2	H8	109.471
H9	C3	H10	108.302	H11	C4	H12	108.302
H13	C5	H14	107.662	H13	C5	H15	107.607
H14	C5	H15	107.459	H16	C6	H17	107.662
H16	C6	H18	107.607	H17	C6	H18	107.459

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.034
2	C	-0.034
3	C	-0.251
4	C	-0.251
5	C	-0.418
6	C	-0.418
7	H	0.096
8	H	0.096
9	H	0.114
10	H	0.113
11	H	0.114
12	H	0.113
13	H	0.124
14	H	0.127
15	H	0.128
16	H	0.124
17	H	0.127
18	H	0.128

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	-0.090	0.090
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.420	-0.403	0.000
y	-0.403	-40.292	0.000
z	0.000	0.000	-40.477

Traceless
	x	y	z
x	0.964	-0.403	0.000
y	-0.403	-0.343	0.000
z	0.000	0.000	-0.621

Polar
3z²-r²	-1.242
x²-y²	0.872
xy	-0.403
xz	0.000
yz	0.000

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

	x	y	z
x	8.614	0.450	0.000
y	0.450	9.983	0.000
z	0.000	0.000	9.730

<r²> (average value of r²) Å²

<r²>	188.332
(<r²>)^1/2	13.723

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

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

States and conformations

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