CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-235.591018
Energy at 298.15K	-235.604153
HF Energy	-235.591018
Nuclear repulsion energy	247.345796

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3032	2995	101.15
2	A₁	3020	2984	1.39
3	A₁	2972	2936	39.21
4	A₁	2959	2923	0.00
5	A₁	2954	2918	9.49
6	A₁	1449	1432	12.72
7	A₁	1441	1423	4.11
8	A₁	1359	1343	7.60
9	A₁	1334	1318	0.46
10	A₁	1158	1144	0.05
11	A₁	1119	1106	0.00
12	A₁	929	918	0.31
13	A₁	868	858	0.42
14	A₁	544	537	1.64
15	A₁	413	408	0.06
16	A₁	96	95	0.00
17	A₂	3024	2987	0.00
18	A₂	1442	1424	0.00
19	A₂	1216	1201	0.00
20	A₂	1180	1165	0.00
21	A₂	1083	1070	0.00
22	A₂	953	941	0.00
23	A₂	872	862	0.00
24	A₂	342	338	0.00
25	A₂	221	218	0.00
26	B₁	3024	2988	20.89
27	B₁	3022	2986	71.23
28	B₁	2959	2923	52.99
29	B₁	1444	1426	6.29
30	B₁	1420	1402	2.57
31	B₁	1253	1238	0.00
32	B₁	1126	1112	2.56
33	B₁	876	866	0.00
34	B₁	778	769	2.54
35	B₁	273	270	0.07
36	B₁	211	209	0.07
37	B₂	3024	2987	28.88
38	B₂	2963	2927	0.13
39	B₂	2954	2918	51.92
40	B₂	1443	1425	3.95
41	B₂	1356	1339	2.20
42	B₂	1313	1298	16.16
43	B₂	1219	1204	3.37
44	B₂	1208	1194	0.05
45	B₂	1051	1038	0.72
46	B₂	924	913	2.77
47	B₂	753	744	0.10
48	B₂	373	368	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35472.6 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 35043.4 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 PBEPBE/Def2TZVPP

A	B	C
0.26524	0.07307	0.06670

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	0.000	-0.443
C2	1.097	0.000	-0.443
C3	0.000	1.109	-0.447
C4	0.000	-1.109	-0.447
C5	0.000	2.063	0.738
C6	0.000	-2.063	0.738
H7	-1.725	0.000	0.461
H8	-1.756	0.000	-1.323
H9	1.725	0.000	0.461
H10	1.756	0.000	-1.323
H11	0.000	1.689	-1.383
H12	0.000	-1.689	-1.383
H13	0.000	1.508	1.689
H14	0.000	-1.508	1.689
H15	0.889	2.714	0.735
H16	-0.889	2.714	0.735
H17	-0.889	-2.714	0.735
H18	0.889	-2.714	0.735

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1950	1.5605	1.5605	2.6181	2.6181	1.1005	1.0989	2.9638	2.9864	2.2225	2.2225	2.8328	2.8328	3.5638	2.9661	2.9661	3.5638
C2	2.1950		1.5605	1.5605	2.6181	2.6181	2.9638	2.9864	1.1005	1.0989	2.2225	2.2225	2.8328	2.8328	2.9661	3.5638	3.5638	2.9661
C3	1.5605	1.5605		2.2186	1.5207	3.3861	2.2428	2.2545	2.2428	2.2545	1.1010	2.9505	2.1727	3.3782	2.1824	2.1824	4.0994	4.0994
C4	1.5605	1.5605	2.2186		3.3861	1.5207	2.2428	2.2545	2.2428	2.2545	2.9505	1.1010	3.3782	2.1727	4.0994	4.0994	2.1824	2.1824
C5	2.6181	2.6181	1.5207	3.3861		4.1255	2.7033	3.4038	2.7033	3.4038	2.1537	4.3095	1.1012	3.6952	1.1019	1.1019	4.8587	4.8587
C6	2.6181	2.6181	3.3861	1.5207	4.1255		2.7033	3.4038	2.7033	3.4038	4.3095	2.1537	3.6952	1.1012	4.8587	4.8587	1.1019	1.1019
H7	1.1005	2.9638	2.2428	2.2428	2.7033	2.7033		1.7837	3.4501	3.9117	3.0377	3.0377	2.5996	2.5996	3.7781	2.8531	2.8531	3.7781
H8	1.0989	2.9864	2.2545	2.2545	3.4038	3.4038	1.7837		3.9117	3.5129	2.4373	2.4373	3.7985	3.7985	4.3126	3.5147	3.5147	4.3126
H9	2.9638	1.1005	2.2428	2.2428	2.7033	2.7033	3.4501	3.9117		1.7837	3.0377	3.0377	2.5996	2.5996	2.8531	3.7781	3.7781	2.8531
H10	2.9864	1.0989	2.2545	2.2545	3.4038	3.4038	3.9117	3.5129	1.7837		2.4373	2.4373	3.7985	3.7985	3.5147	4.3126	4.3126	3.5147
H11	2.2225	2.2225	1.1010	2.9505	2.1537	4.3095	3.0377	2.4373	3.0377	2.4373		3.3773	3.0775	4.4335	2.5159	2.5159	4.9660	4.9660
H12	2.2225	2.2225	2.9505	1.1010	4.3095	2.1537	3.0377	2.4373	3.0377	2.4373	3.3773		4.4335	3.0775	4.9660	4.9660	2.5159	2.5159
H13	2.8328	2.8328	2.1727	3.3782	1.1012	3.6952	2.5996	3.7985	2.5996	3.7985	3.0775	4.4335		3.0159	1.7760	1.7760	4.4186	4.4186
H14	2.8328	2.8328	3.3782	2.1727	3.6952	1.1012	2.5996	3.7985	2.5996	3.7985	4.4335	3.0775	3.0159		4.4186	4.4186	1.7760	1.7760
H15	3.5638	2.9661	2.1824	4.0994	1.1019	4.8587	3.7781	4.3126	2.8531	3.5147	2.5159	4.9660	1.7760	4.4186		1.7779	5.7117	5.4279
H16	2.9661	3.5638	2.1824	4.0994	1.1019	4.8587	2.8531	3.5147	3.7781	4.3126	2.5159	4.9660	1.7760	4.4186	1.7779		5.4279	5.7117
H17	2.9661	3.5638	4.0994	2.1824	4.8587	1.1019	2.8531	3.5147	3.7781	4.3126	4.9660	2.5159	4.4186	1.7760	5.7117	5.4279		1.7779
H18	3.5638	2.9661	4.0994	2.1824	4.8587	1.1019	3.7781	4.3126	2.8531	3.5147	4.9660	2.5159	4.4186	1.7760	5.4279	5.7117	1.7779

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	89.386	C1	C3	C5	116.351
C1	C3	H11	112.090	C1	C4	C2	89.386
C1	C4	C5	48.181	C1	C4	H12	112.090
C2	C3	C5	116.351	C2	C3	H11	112.090
C2	C4	C6	116.351	C2	C4	H12	112.090
C3	C1	C4	90.613	C3	C1	H7	113.766
C3	C1	H8	114.825	C3	C2	C4	90.613
C3	C2	H9	113.766	C3	C2	H10	114.825
C3	C5	H13	110.917	C3	C5	H15	111.640
C3	C5	H16	111.640	C4	C1	H7	113.766
C4	C1	H8	114.825	C4	C2	H9	113.766
C4	C2	H10	114.825	C4	C6	H14	110.917
C4	C6	H17	111.640	C4	C6	H18	111.640
C5	C3	H11	109.424	C6	C4	H12	109.424
H7	C1	H8	108.387	H9	C2	H10	108.387
H13	C5	H15	107.438	H13	C5	H16	107.438
H14	C6	H17	107.438	H14	C6	H18	107.438
H15	C5	H16	107.550	H17	C6	H18	107.550

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	-0.173
3	C	0.096
4	C	0.096
5	C	-0.267
6	C	-0.267
7	H	0.034
8	H	0.061
9	H	0.034
10	H	0.061
11	H	0.036
12	H	0.036
13	H	0.062
14	H	0.062
15	H	0.075
16	H	0.075
17	H	0.075
18	H	0.075

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	-0.177	0.177
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.909	0.000	0.000
y	0.000	-41.291	0.000
z	0.000	0.000	-39.927

Traceless
	x	y	z
x	-0.300	0.000	0.000
y	0.000	-0.873	0.000
z	0.000	0.000	1.173

Polar
3z²-r²	2.346
x²-y²	0.382
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	10.638	0.000	0.000
y	0.000	12.764	0.000
z	0.000	0.000	9.894

<r²> (average value of r²) Å²

<r²>	199.239
(<r²>)^1/2	14.115

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

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