CCCBDB calculation results Page

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

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at PBEPBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-235.516601
Energy at 298.15K	-235.529867
Nuclear repulsion energy	253.608629

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3025	64.30
2	A'	3051	3009	40.31
3	A'	3048	3006	20.09
4	A'	3039	2998	12.52
5	A'	3009	2968	32.92
6	A'	2992	2951	8.36
7	A'	2969	2928	30.31
8	A'	2964	2924	30.36
9	A'	1473	1453	2.24
10	A'	1468	1448	1.06
11	A'	1456	1436	5.08
12	A'	1442	1423	0.03
13	A'	1378	1359	1.12
14	A'	1362	1344	8.20
15	A'	1283	1266	4.74
16	A'	1267	1250	5.36
17	A'	1200	1183	1.95
18	A'	1173	1157	0.35
19	A'	991	977	0.65
20	A'	966	953	0.73
21	A'	927	915	0.50
22	A'	905	892	0.32
23	A'	852	840	0.22
24	A'	695	685	1.39
25	A'	588	580	1.58
26	A'	387	382	0.37
27	A'	340	336	0.03
28	A'	158	156	0.02
29	A"	3047	3005	39.41
30	A"	3045	3003	16.75
31	A"	3040	2998	7.54
32	A"	2988	2947	71.61
33	A"	1471	1450	6.01
34	A"	1446	1426	0.17
35	A"	1438	1418	2.28
36	A"	1240	1223	0.07
37	A"	1218	1201	0.24
38	A"	1189	1172	0.09
39	A"	1151	1136	3.39
40	A"	1059	1044	0.03
41	A"	959	946	0.03
42	A"	935	922	1.35
43	A"	860	848	0.10
44	A"	769	759	0.34
45	A"	376	371	0.12
46	A"	293	289	0.03
47	A"	262	258	0.02
48	A"	222	219	0.05

Unscaled Zero Point Vibrational Energy (zpe) 35727.8 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 35238.4 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/6-31G**

A	B	C
0.16444	0.10218	0.09333

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.096	0.407	0.000
C2	0.357	-1.737	0.000
C3	-0.096	-0.723	1.085
C4	-0.096	-0.723	-1.085
C5	1.220	1.196	0.000
C6	-1.297	1.352	0.000
H7	1.448	-1.886	0.000
H8	-0.124	-2.728	0.000
H9	0.558	-0.579	1.962
H10	0.558	-0.579	-1.962
H11	-1.118	-0.936	1.444
H12	-1.118	-0.936	-1.444
H13	2.096	0.526	0.000
H14	-2.247	0.792	0.000
H15	1.292	1.842	-0.892
H16	1.292	1.842	0.892
H17	-1.291	2.006	0.891
H18	-1.291	2.006	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1916	1.5673	1.5673	1.5339	1.5280	2.7651	3.1355	2.2912	2.2912	2.2210	2.2210	2.1959	2.1848	2.1867	2.1867	2.1851	2.1851
C2	2.1916		1.5525	1.5525	3.0570	3.5041	1.1020	1.1013	2.2871	2.2871	2.2137	2.2137	2.8546	3.6294	3.8053	3.8053	4.1850	4.1850
C3	1.5673	1.5525		2.1706	2.5675	2.6322	2.2172	2.2797	1.1032	3.1200	1.1033	2.7360	2.7472	2.8458	3.5241	2.9234	2.9853	3.5747
C4	1.5673	1.5525	2.1706		2.5675	2.6322	2.2172	2.2797	3.1200	1.1032	2.7360	1.1033	2.7472	2.8458	2.9234	3.5241	3.5747	2.9853
C5	1.5339	3.0570	2.5675	2.5675		2.5214	3.0902	4.1472	2.7270	2.7270	3.4773	3.4773	1.1033	3.4900	1.1040	1.1040	2.7842	2.7842
C6	1.5280	3.5041	2.6322	2.6322	2.5214		4.2456	4.2457	3.3195	3.3195	2.7118	2.7118	3.4926	1.1032	2.7819	2.7819	1.1045	1.1045
H7	2.7651	1.1020	2.2172	2.2172	3.0902	4.2456		1.7835	2.5202	2.5202	3.0940	3.0940	2.4977	4.5636	3.8366	3.8366	4.8417	4.8417
H8	3.1355	1.1013	2.2797	2.2797	4.1472	4.2457	1.7835		2.9887	2.9887	2.5068	2.5068	3.9393	4.1104	4.8668	4.8668	4.9560	4.9560
H9	2.2912	2.2871	1.1032	3.1200	2.7270	3.3195	2.5202	2.9887		3.9239	1.7896	3.8125	2.7273	3.6870	3.8139	2.7468	3.3533	4.2701
H10	2.2912	2.2871	3.1200	1.1032	2.7270	3.3195	2.5202	2.9887	3.9239		3.8125	1.7896	2.7273	3.6870	2.7468	3.8139	4.2701	3.3533
H11	2.2210	2.2137	1.1033	2.7360	3.4773	2.7118	3.0940	2.5068	1.7896	3.8125		2.8880	3.8149	2.5189	4.3568	3.7188	2.9981	3.7594
H12	2.2210	2.2137	2.7360	1.1033	3.4773	2.7118	3.0940	2.5068	3.8125	1.7896	2.8880		3.8149	2.5189	3.7188	4.3568	3.7594	2.9981
H13	2.1959	2.8546	2.7472	2.7472	1.1033	3.4926	2.4977	3.9393	2.7273	2.7273	3.8149	3.8149		4.3516	1.7817	1.7817	3.8021	3.8021
H14	2.1848	3.6294	2.8458	2.8458	3.4900	1.1032	4.5636	4.1104	3.6870	3.6870	2.5189	2.5189	4.3516		3.7980	3.7980	1.7836	1.7836
H15	2.1867	3.8053	3.5241	2.9234	1.1040	2.7819	3.8366	4.8668	3.8139	2.7468	4.3568	3.7188	1.7817	3.7980		1.7841	3.1427	2.5881
H16	2.1867	3.8053	2.9234	3.5241	1.1040	2.7819	3.8366	4.8668	2.7468	3.8139	3.7188	4.3568	1.7817	3.7980	1.7841		2.5881	3.1427
H17	2.1851	4.1850	2.9853	3.5747	2.7842	1.1045	4.8417	4.9560	3.3533	4.2701	2.9981	3.7594	3.8021	1.7836	3.1427	2.5881		1.7813
H18	2.1851	4.1850	3.5747	2.9853	2.7842	1.1045	4.8417	4.9560	4.2701	3.3533	3.7594	2.9981	3.8021	1.7836	2.5881	3.1427	1.7813

picture of 1,1-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.251	C1	C3	H9	117.114
C1	C3	H11	111.354	C1	C4	C2	89.251
C1	C4	H10	117.114	C1	C4	H12	111.354
C1	C5	H13	111.712	C1	C5	H15	110.931
C1	C5	H16	110.931	C1	C6	H14	111.239
C1	C6	H17	111.187	C1	C6	H18	111.187
C2	C3	H9	117.909	C2	C3	H11	111.811
C2	C4	H10	117.909	C2	C4	H12	111.811
C3	C1	C4	87.650	C3	C1	C5	111.763
C3	C1	C6	116.501	C3	C2	C4	88.704
C3	C2	H7	112.169	C3	C2	H8	117.403
C4	C1	C5	111.763	C4	C1	C6	116.501
C4	C2	H7	112.169	C4	C2	H8	117.403
C5	C1	C6	110.869	H7	C2	H8	108.086
H9	C3	H11	108.406	H10	C4	H12	108.406
H13	C5	H15	107.645	H13	C5	H16	107.645
H14	C6	H17	107.780	H14	C6	H18	107.780
H15	C5	H16	107.802	H17	C6	H18	107.492

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.035
2	C	-0.233
3	C	-0.206
4	C	-0.206
5	C	-0.354
6	C	-0.359
7	H	0.116
8	H	0.108
9	H	0.103
10	H	0.103
11	H	0.107
12	H	0.107
13	H	0.113
14	H	0.109
15	H	0.115
16	H	0.115
17	H	0.115
18	H	0.115

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.007	0.032	0.000	0.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.332	0.260	0.000
y	0.260	-40.052	0.000
z	0.000	0.000	-39.933

Traceless
	x	y	z
x	0.660	0.260	0.000
y	0.260	-0.420	0.000
z	0.000	0.000	-0.240

Polar
3z²-r²	-0.481
x²-y²	0.720
xy	0.260
xz	0.000
yz	0.000

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

	x	y	z
x	9.257	-0.095	0.000
y	-0.095	10.050	0.000
z	0.000	0.000	9.050

<r²> (average value of r²) Å²

<r²>	169.404
(<r²>)^1/2	13.016

	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 C4H6(CH3)2 (1,1-dimethylcyclobutane)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₄H₆(CH₃)₂ (1,1-dimethylcyclobutane)