CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-235.948416
Energy at 298.15K	-235.961695
HF Energy	-235.948416
Nuclear repulsion energy	247.956896

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	2988	128.43
2	A₁	3072	2974	6.89
3	A₁	3029	2933	37.24
4	A₁	3019	2923	0.02
5	A₁	3010	2914	10.63
6	A₁	1509	1461	13.31
7	A₁	1502	1455	0.73
8	A₁	1415	1370	5.42
9	A₁	1382	1338	1.67
10	A₁	1195	1157	0.02
11	A₁	1140	1104	0.01
12	A₁	956	926	0.52
13	A₁	885	857	0.21
14	A₁	549	532	1.38
15	A₁	409	396	0.03
16	A₁	98	94	0.00
17	A₂	3073	2976	0.00
18	A₂	1505	1457	0.00
19	A₂	1264	1224	0.00
20	A₂	1225	1186	0.00
21	A₂	1118	1082	0.00
22	A₂	977	946	0.00
23	A₂	890	862	0.00
24	A₂	346	336	0.00
25	A₂	224	217	0.00
26	B₁	3076	2979	26.85
27	B₁	3073	2976	87.43
28	B₁	3018	2922	60.41
29	B₁	1506	1459	4.74
30	B₁	1480	1433	0.79
31	B₁	1302	1261	0.02
32	B₁	1163	1126	2.03
33	B₁	899	870	0.02
34	B₁	796	771	2.17
35	B₁	271	262	0.04
36	B₁	218	211	0.04
37	B₂	3075	2977	34.24
38	B₂	3022	2926	0.95
39	B₂	3010	2915	58.13
40	B₂	1506	1458	2.83
41	B₂	1413	1369	0.34
42	B₂	1362	1319	15.93
43	B₂	1265	1225	0.96
44	B₂	1251	1212	0.01
45	B₂	1069	1035	1.20
46	B₂	950	920	2.27
47	B₂	763	739	0.10
48	B₂	370	359	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36367.9 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 35215.0 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 TPSSh/cc-pVTZ

A	B	C
0.26965	0.07307	0.06661

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.095	0.000	-0.443
C2	1.095	0.000	-0.443
C3	0.000	1.107	-0.448
C4	0.000	-1.107	-0.448
C5	0.000	2.058	0.738
C6	0.000	-2.058	0.738
H7	-1.719	0.000	0.455
H8	-1.750	0.000	-1.317
H9	1.719	0.000	0.455
H10	1.750	0.000	-1.317
H11	0.000	1.683	-1.377
H12	0.000	-1.683	-1.377
H13	0.000	1.504	1.682
H14	0.000	-1.504	1.682
H15	0.884	2.705	0.736
H16	-0.884	2.705	0.736
H17	-0.884	-2.705	0.736
H18	0.884	-2.705	0.736

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1906	1.5573	1.5573	2.6132	2.6132	1.0936	1.0921	2.9541	2.9766	2.2150	2.2150	2.8243	2.8243	3.5529	2.9583	2.9583	3.5529
C2	2.1906		1.5573	1.5573	2.6132	2.6132	2.9541	2.9766	1.0936	1.0921	2.2150	2.2150	2.8243	2.8243	2.9583	3.5529	3.5529	2.9583
C3	1.5573	1.5573		2.2141	1.5196	3.3795	2.2350	2.2460	2.2350	2.2460	1.0938	2.9412	2.1661	3.3691	2.1761	2.1761	4.0881	4.0881
C4	1.5573	1.5573	2.2141		3.3795	1.5196	2.2350	2.2460	2.2350	2.2460	2.9412	1.0938	3.3691	2.1661	4.0881	4.0881	2.1761	2.1761
C5	2.6132	2.6132	1.5196	3.3795		4.1153	2.6960	3.3942	2.6960	3.3942	2.1480	4.2976	1.0944	3.6844	1.0953	1.0953	4.8437	4.8437
C6	2.6132	2.6132	3.3795	1.5196	4.1153		2.6960	3.3942	2.6960	3.3942	4.2976	2.1480	3.6844	1.0944	4.8437	4.8437	1.0953	1.0953
H7	1.0936	2.9541	2.2350	2.2350	2.6960	2.6960		1.7729	3.4377	3.8955	3.0243	3.0243	2.5923	2.5923	3.7640	2.8447	2.8447	3.7640
H8	1.0921	2.9766	2.2460	2.2460	3.3942	3.3942	1.7729		3.8955	3.5000	2.4290	2.4290	3.7839	3.7839	4.2976	3.5048	3.5048	4.2976
H9	2.9541	1.0936	2.2350	2.2350	2.6960	2.6960	3.4377	3.8955		1.7729	3.0243	3.0243	2.5923	2.5923	2.8447	3.7640	3.7640	2.8447
H10	2.9766	1.0921	2.2460	2.2460	3.3942	3.3942	3.8955	3.5000	1.7729		2.4290	2.4290	3.7839	3.7839	3.5048	4.2976	4.2976	3.5048
H11	2.2150	2.2150	1.0938	2.9412	2.1480	4.2976	3.0243	2.4290	3.0243	2.4290		3.3667	3.0644	4.4177	2.5083	2.5083	4.9501	4.9501
H12	2.2150	2.2150	2.9412	1.0938	4.2976	2.1480	3.0243	2.4290	3.0243	2.4290	3.3667		4.4177	3.0644	4.9501	4.9501	2.5083	2.5083
H13	2.8243	2.8243	2.1661	3.3691	1.0944	3.6844	2.5923	3.7839	2.5923	3.7839	3.0644	4.4177		3.0076	1.7656	1.7656	4.4030	4.4030
H14	2.8243	2.8243	3.3691	2.1661	3.6844	1.0944	2.5923	3.7839	2.5923	3.7839	4.4177	3.0644	3.0076		4.4030	4.4030	1.7656	1.7656
H15	3.5529	2.9583	2.1761	4.0881	1.0953	4.8437	3.7640	4.2976	2.8447	3.5048	2.5083	4.9501	1.7656	4.4030		1.7674	5.6909	5.4095
H16	2.9583	3.5529	2.1761	4.0881	1.0953	4.8437	2.8447	3.5048	3.7640	4.2976	2.5083	4.9501	1.7656	4.4030	1.7674		5.4095	5.6909
H17	2.9583	3.5529	4.0881	2.1761	4.8437	1.0953	2.8447	3.5048	3.7640	4.2976	4.9501	2.5083	4.4030	1.7656	5.6909	5.4095		1.7674
H18	3.5529	2.9583	4.0881	2.1761	4.8437	1.0953	3.7640	4.2976	2.8447	3.5048	4.9501	2.5083	4.4030	1.7656	5.4095	5.6909	1.7674

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	89.389	C1	C3	C5	116.261
C1	C3	H11	112.148	C1	C4	C2	89.389
C1	C4	C5	48.188	C1	C4	H12	112.148
C2	C3	C5	116.261	C2	C3	H11	112.148
C2	C4	C6	116.261	C2	C4	H12	112.148
C3	C1	C4	90.610	C3	C1	H7	113.788
C3	C1	H8	114.792	C3	C2	C4	90.610
C3	C2	H9	113.788	C3	C2	H10	114.792
C3	C5	H13	110.870	C3	C5	H15	111.620
C3	C5	H16	111.620	C4	C1	H7	113.788
C4	C1	H8	114.792	C4	C2	H9	113.788
C4	C2	H10	114.792	C4	C6	H14	110.870
C4	C6	H17	111.620	C4	C6	H18	111.620
C5	C3	H11	109.478	C6	C4	H12	109.478
H7	C1	H8	108.408	H9	C2	H10	108.408
H13	C5	H15	107.473	H13	C5	H16	107.473
H14	C6	H17	107.473	H14	C6	H18	107.473
H15	C5	H16	107.574	H17	C6	H18	107.574

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.096
2	C	-0.096
3	C	-0.023
4	C	-0.023
5	C	-0.217
6	C	-0.217
7	H	0.034
8	H	0.054
9	H	0.034
10	H	0.054
11	H	0.048
12	H	0.048
13	H	0.063
14	H	0.063
15	H	0.068
16	H	0.068
17	H	0.068
18	H	0.068

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	-0.168	0.168
CHELPG
AIM
ESP

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	10.142	0.000	0.000
y	0.000	12.196	0.000
z	0.000	0.000	9.439

<r²> (average value of r²) Å²

<r²>	198.644
(<r²>)^1/2	14.094

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

using model chemistry: TPSSh/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H12 (cis-1,3-dimethylcyclobutane)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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