CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.529935
Energy at 298.15K	-235.543358
HF Energy	-235.270881
Nuclear repulsion energy	247.878406

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	A₁	3145	2985	114.23
2	A₁	3134	2975	0.72
3	A₁	3083	2926	41.07
4	A₁	3074	2918	0.05
5	A₁	3065	2910	8.49
6	A₁	1554	1475	9.33
7	A₁	1544	1465	3.74
8	A₁	1459	1384	5.50
9	A₁	1420	1348	1.21
10	A₁	1225	1162	0.09
11	A₁	1170	1111	0.01
12	A₁	979	929	0.51
13	A₁	912	866	0.15
14	A₁	570	541	1.59
15	A₁	438	416	0.02
16	A₁	107	102	0.00
17	A₂	3139	2980	0.00
18	A₂	1546	1467	0.00
19	A₂	1299	1233	0.00
20	A₂	1258	1194	0.00
21	A₂	1147	1089	0.00
22	A₂	1006	955	0.00
23	A₂	912	866	0.00
24	A₂	355	337	0.00
25	A₂	235	223	0.00
26	B₁	3139	2980	51.09
27	B₁	3134	2975	46.82
28	B₁	3071	2915	46.03
29	B₁	1547	1469	4.05
30	B₁	1525	1447	0.71
31	B₁	1339	1271	0.41
32	B₁	1188	1128	2.25
33	B₁	921	874	0.00
34	B₁	825	783	2.38
35	B₁	287	272	0.06
36	B₁	222	210	0.12
37	B₂	3140	2980	29.51
38	B₂	3076	2920	2.51
39	B₂	3066	2910	47.30
40	B₂	1546	1467	3.07
41	B₂	1455	1381	0.54
42	B₂	1405	1333	13.84
43	B₂	1296	1230	0.29
44	B₂	1279	1214	0.01
45	B₂	1098	1042	0.39
46	B₂	979	929	2.79
47	B₂	781	741	0.10
48	B₂	393	373	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37241.8 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35349.9 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
0.26640	0.07331	0.06693

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.075	0.000	-0.133
C2	1.075	0.000	-0.133
C3	0.000	1.083	-0.405
C4	0.000	-1.083	-0.405
C5	0.000	2.354	0.429
C6	0.000	-2.354	0.429
H7	-1.368	0.000	0.924
H8	-1.982	0.000	-0.745
H9	1.368	0.000	0.924
H10	1.982	0.000	-0.745
H11	0.000	1.337	-1.471
H12	0.000	-1.337	-1.471
H13	0.000	2.116	1.498
H14	0.000	-2.116	1.498
H15	0.885	2.966	0.222
H16	-0.885	2.966	0.222
H17	-0.885	-2.966	0.222
H18	0.885	-2.966	0.222

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1510	1.5507	1.5507	2.6485	2.6485	1.0966	1.0940	2.6623	3.1181	2.1762	2.1762	2.8792	2.8792	3.5726	2.9928	2.9928	3.5726
C2	2.1510		1.5507	1.5507	2.6485	2.6485	2.6623	3.1181	1.0966	1.0940	2.1762	2.1762	2.8792	2.8792	2.9928	3.5726	3.5726	2.9928
C3	1.5507	1.5507		2.1669	1.5198	3.5373	2.1936	2.2842	2.1936	2.2842	1.0962	2.6448	2.1644	3.7219	2.1722	2.1722	4.1917	4.1917
C4	1.5507	1.5507	2.1669		3.5373	1.5198	2.1936	2.2842	2.1936	2.2842	2.6448	1.0962	3.7219	2.1644	4.1917	4.1917	2.1722	2.1722
C5	2.6485	2.6485	1.5198	3.5373		4.7085	2.7676	3.2938	2.7676	3.2938	2.1555	4.1514	1.0951	4.5958	1.0952	1.0952	5.3969	5.3969
C6	2.6485	2.6485	3.5373	1.5198	4.7085		2.7676	3.2938	2.7676	3.2938	4.1514	2.1555	4.5958	1.0951	5.3969	5.3969	1.0952	1.0952
H7	1.0966	2.6623	2.1936	2.1936	2.7676	2.7676		1.7788	2.7360	3.7429	3.0655	3.0655	2.5838	2.5838	3.7898	3.0856	3.0856	3.7898
H8	1.0940	3.1181	2.2842	2.2842	3.2938	3.2938	1.7788		3.7429	3.9637	2.4983	2.4983	3.6653	3.6653	4.2366	3.3067	3.3067	4.2366
H9	2.6623	1.0966	2.1936	2.1936	2.7676	2.7676	2.7360	3.7429		1.7788	3.0655	3.0655	2.5838	2.5838	3.0856	3.7898	3.7898	3.0856
H10	3.1181	1.0940	2.2842	2.2842	3.2938	3.2938	3.7429	3.9637	1.7788		2.4983	2.4983	3.6653	3.6653	3.3067	4.2366	4.2366	3.3067
H11	2.1762	2.1762	1.0962	2.6448	2.1555	4.1514	3.0655	2.4983	3.0655	2.4983		2.6735	3.0695	4.5534	2.5108	2.5108	4.7076	4.7076
H12	2.1762	2.1762	2.6448	1.0962	4.1514	2.1555	3.0655	2.4983	3.0655	2.4983	2.6735		4.5534	3.0695	4.7076	4.7076	2.5108	2.5108
H13	2.8792	2.8792	2.1644	3.7219	1.0951	4.5958	2.5838	3.6653	2.5838	3.6653	3.0695	4.5534		4.2311	1.7698	1.7698	5.3130	5.3130
H14	2.8792	2.8792	3.7219	2.1644	4.5958	1.0951	2.5838	3.6653	2.5838	3.6653	4.5534	3.0695	4.2311		5.3130	5.3130	1.7698	1.7698
H15	3.5726	2.9928	2.1722	4.1917	1.0952	5.3969	3.7898	4.2366	3.0856	3.3067	2.5108	4.7076	1.7698	5.3130		1.7697	6.1895	5.9312
H16	2.9928	3.5726	2.1722	4.1917	1.0952	5.3969	3.0856	3.3067	3.7898	4.2366	2.5108	4.7076	1.7698	5.3130	1.7697		5.9312	6.1895
H17	2.9928	3.5726	4.1917	2.1722	5.3969	1.0952	3.0856	3.3067	3.7898	4.2366	4.7076	2.5108	5.3130	1.7698	6.1895	5.9312		1.7697
H18	3.5726	2.9928	4.1917	2.1722	5.3969	1.0952	3.7898	4.2366	3.0856	3.3067	4.7076	2.5108	5.3130	1.7698	5.9312	6.1895	1.7697

picture of cis-1,3-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	87.824	C1	C3	C5	119.205
C1	C3	H11	109.403	C1	C4	C2	87.824
C1	C4	C5	43.914	C1	C4	H12	109.403
C2	C3	C5	119.205	C2	C3	H11	109.403
C2	C4	C6	119.205	C2	C4	H12	109.403
C3	C1	C4	88.644	C3	C1	H7	110.743
C3	C1	H8	118.443	C3	C2	C4	88.644
C3	C2	H9	110.743	C3	C2	H10	118.443
C3	C5	H13	110.675	C3	C5	H15	111.300
C3	C5	H16	111.300	C4	C1	H7	110.743
C4	C1	H8	118.443	C4	C2	H9	110.743
C4	C2	H10	118.443	C4	C6	H14	110.675
C4	C6	H17	111.300	C4	C6	H18	111.300
C5	C3	H11	109.905	C6	C4	H12	109.905
H7	C1	H8	108.586	H9	C2	H10	108.586
H13	C5	H15	107.807	H13	C5	H16	107.807
H14	C6	H17	107.807	H14	C6	H18	107.807
H15	C5	H16	107.794	H17	C6	H18	107.794

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.298
2	C	-0.298
3	C	-0.107
4	C	-0.107
5	C	-0.462
6	C	-0.462
7	H	0.140
8	H	0.144
9	H	0.140
10	H	0.144
11	H	0.140
12	H	0.140
13	H	0.144
14	H	0.144
15	H	0.149
16	H	0.149
17	H	0.149
18	H	0.149

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	8.755	0.000	0.000
y	0.000	10.180	0.000
z	0.000	0.000	8.269

<r²> (average value of r²) Å²

<r²>	198.160
(<r²>)^1/2	14.077

All results from a given calculation for C₆H₁₂ (cis-1,3-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 (cis-1,3-dimethylcyclobutane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (cis-1,3-dimethylcyclobutane)