CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-235.691462
Energy at 298.15K	-235.704865
HF Energy	-235.351695
Nuclear repulsion energy	248.479977

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	2991	105.85
2	A₁	3103	2977	8.02
3	A₁	3059	2934	35.46
4	A₁	3048	2924	0.69
5	A₁	3036	2913	9.59
6	A₁	1515	1454	11.21
7	A₁	1507	1446	4.05
8	A₁	1423	1365	7.11
9	A₁	1395	1338	0.63
10	A₁	1206	1157	0.03
11	A₁	1154	1107	0.00
12	A₁	966	926	0.44
13	A₁	899	863	0.19
14	A₁	564	541	1.38
15	A₁	430	413	0.01
16	A₁	104	99	0.00
17	A₂	3104	2978	0.00
18	A₂	1508	1447	0.00
19	A₂	1274	1222	0.00
20	A₂	1237	1186	0.00
21	A₂	1128	1082	0.00
22	A₂	992	952	0.00
23	A₂	897	861	0.00
24	A₂	353	338	0.00
25	A₂	230	221	0.00
26	B₁	3109	2982	26.65
27	B₁	3104	2978	71.44
28	B₁	3046	2922	50.84
29	B₁	1510	1449	5.36
30	B₁	1487	1426	1.90
31	B₁	1311	1258	0.02
32	B₁	1169	1121	2.37
33	B₁	904	868	0.10
34	B₁	811	778	1.92
35	B₁	283	272	0.05
36	B₁	219	210	0.04
37	B₂	3106	2980	30.65
38	B₂	3054	2930	0.95
39	B₂	3036	2913	49.65
40	B₂	1509	1447	3.48
41	B₂	1419	1362	1.72
42	B₂	1374	1318	14.39
43	B₂	1273	1221	1.93
44	B₂	1260	1209	0.01
45	B₂	1083	1039	0.70
46	B₂	965	926	2.23
47	B₂	769	738	0.15
48	B₂	387	372	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36716.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35226.1 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/cc-pVTZ

A	B	C
0.26742	0.07366	0.06724

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.095	0.000	-0.444
C2	1.095	0.000	-0.444
C3	0.000	1.105	-0.448
C4	0.000	-1.105	-0.448
C5	0.000	2.051	0.738
C6	0.000	-2.051	0.738
H7	-1.716	0.000	0.453
H8	-1.747	0.000	-1.316
H9	1.716	0.000	0.453
H10	1.747	0.000	-1.316
H11	0.000	1.681	-1.374
H12	0.000	-1.681	-1.374
H13	0.000	1.495	1.678
H14	0.000	-1.495	1.678
H15	0.882	2.696	0.738
H16	-0.882	2.696	0.738
H17	-0.882	-2.696	0.738
H18	0.882	-2.696	0.738

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1892	1.5556	1.5556	2.6077	2.6077	1.0908	1.0891	2.9498	2.9724	2.2114	2.2114	2.8164	2.8164	3.5451	2.9509	2.9509	3.5451
C2	2.1892		1.5556	1.5556	2.6077	2.6077	2.9498	2.9724	1.0908	1.0891	2.2114	2.2114	2.8164	2.8164	2.9509	3.5451	3.5451	2.9509
C3	1.5556	1.5556		2.2105	1.5165	3.3714	2.2308	2.2422	2.2308	2.2422	1.0908	2.9364	2.1605	3.3582	2.1707	2.1707	4.0779	4.0779
C4	1.5556	1.5556	2.2105		3.3714	1.5165	2.2308	2.2422	2.2308	2.2422	2.9364	1.0908	3.3582	2.1605	4.0779	4.0779	2.1707	2.1707
C5	2.6077	2.6077	1.5165	3.3714		4.1016	2.6889	3.3876	2.6889	3.3876	2.1441	4.2882	1.0914	3.6682	1.0922	1.0922	4.8275	4.8275
C6	2.6077	2.6077	3.3714	1.5165	4.1016		2.6889	3.3876	2.6889	3.3876	4.2882	2.1441	3.6682	1.0914	4.8275	4.8275	1.0922	1.0922
H7	1.0908	2.9498	2.2308	2.2308	2.6889	2.6889		1.7691	3.4311	3.8883	3.0180	3.0180	2.5840	2.5840	3.7540	2.8360	2.8360	3.7540
H8	1.0891	2.9724	2.2422	2.2422	3.3876	3.3876	1.7691		3.8883	3.4941	2.4253	2.4253	3.7744	3.7744	4.2887	3.4975	3.4975	4.2887
H9	2.9498	1.0908	2.2308	2.2308	2.6889	2.6889	3.4311	3.8883		1.7691	3.0180	3.0180	2.5840	2.5840	2.8360	3.7540	3.7540	2.8360
H10	2.9724	1.0891	2.2422	2.2422	3.3876	3.3876	3.8883	3.4941	1.7691		2.4253	2.4253	3.7744	3.7744	3.4975	4.2887	4.2887	3.4975
H11	2.2114	2.2114	1.0908	2.9364	2.1441	4.2882	3.0180	2.4253	3.0180	2.4253		3.3625	3.0570	4.4045	2.5032	2.5032	4.9390	4.9390
H12	2.2114	2.2114	2.9364	1.0908	4.2882	2.1441	3.0180	2.4253	3.0180	2.4253	3.3625		4.4045	3.0570	4.9390	4.9390	2.5032	2.5032
H13	2.8164	2.8164	2.1605	3.3582	1.0914	3.6682	2.5840	3.7744	2.5840	3.7744	3.0570	4.4045		2.9902	1.7609	1.7609	4.3842	4.3842
H14	2.8164	2.8164	3.3582	2.1605	3.6682	1.0914	2.5840	3.7744	2.5840	3.7744	4.4045	3.0570	2.9902		4.3842	4.3842	1.7609	1.7609
H15	3.5451	2.9509	2.1707	4.0779	1.0922	4.8275	3.7540	4.2887	2.8360	3.4975	2.5032	4.9390	1.7609	4.3842		1.7631	5.6721	5.3912
H16	2.9509	3.5451	2.1707	4.0779	1.0922	4.8275	2.8360	3.4975	3.7540	4.2887	2.5032	4.9390	1.7609	4.3842	1.7631		5.3912	5.6721
H17	2.9509	3.5451	4.0779	2.1707	4.8275	1.0922	2.8360	3.4975	3.7540	4.2887	4.9390	2.5032	4.3842	1.7609	5.6721	5.3912		1.7631
H18	3.5451	2.9509	4.0779	2.1707	4.8275	1.0922	3.7540	4.2887	2.8360	3.4975	4.9390	2.5032	4.3842	1.7609	5.3912	5.6721	1.7631

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	89.443	C1	C3	C5	116.167
C1	C3	H11	112.172	C1	C4	C2	89.443
C1	C4	C5	48.238	C1	C4	H12	112.172
C2	C3	C5	116.167	C2	C3	H11	112.172
C2	C4	C6	116.167	C2	C4	H12	112.172
C3	C1	C4	90.556	C3	C1	H7	113.746
C3	C1	H8	114.803	C3	C2	C4	90.556
C3	C2	H9	113.746	C3	C2	H10	114.803
C3	C5	H13	110.823	C3	C5	H15	111.591
C3	C5	H16	111.591	C4	C1	H7	113.746
C4	C1	H8	114.803	C4	C2	H9	113.746
C4	C2	H10	114.803	C4	C6	H14	110.823
C4	C6	H17	111.591	C4	C6	H18	111.591
C5	C3	H11	109.556	C6	C4	H12	109.556
H7	C1	H8	108.496	H9	C2	H10	108.496
H13	C5	H15	107.498	H13	C5	H16	107.498
H14	C6	H17	107.498	H14	C6	H18	107.498
H15	C5	H16	107.635	H17	C6	H18	107.635

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.203
2	C	-0.203
3	C	-0.046
4	C	-0.046
5	C	-0.305
6	C	-0.305
7	H	0.079
8	H	0.097
9	H	0.079
10	H	0.097
11	H	0.097
12	H	0.097
13	H	0.086
14	H	0.086
15	H	0.097
16	H	0.097
17	H	0.097
18	H	0.097

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	10.005	0.000	0.000
y	0.000	11.904	0.000
z	0.000	0.000	9.336

<r²> (average value of r²) Å²

<r²>	197.676
(<r²>)^1/2	14.060

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

using model chemistry: B2PLYP/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 (cis-1,3-dimethylcyclobutane)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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