CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-235.764668
Energy at 298.15K	-235.778089
Nuclear repulsion energy	254.798048

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3004	72.02
2	A'	3121	2986	45.29
3	A'	3119	2984	24.86
4	A'	3112	2977	10.45
5	A'	3084	2951	31.35
6	A'	3069	2936	10.70
7	A'	3043	2911	31.15
8	A'	3038	2906	31.34
9	A'	1537	1470	2.01
10	A'	1528	1462	2.05
11	A'	1517	1451	5.71
12	A'	1504	1439	0.02
13	A'	1439	1377	1.43
14	A'	1424	1362	9.44
15	A'	1334	1277	5.73
16	A'	1320	1263	3.68
17	A'	1247	1193	1.84
18	A'	1219	1166	0.35
19	A'	1022	978	0.57
20	A'	999	955	0.70
21	A'	961	919	0.52
22	A'	936	895	0.38
23	A'	877	839	0.27
24	A'	718	687	1.29
25	A'	607	580	1.40
26	A'	395	378	0.36
27	A'	347	332	0.02
28	A'	149	143	0.01
29	A"	3120	2985	25.11
30	A"	3116	2981	37.83
31	A"	3110	2975	7.80
32	A"	3064	2932	74.13
33	A"	1532	1466	6.67
34	A"	1508	1443	0.24
35	A"	1501	1436	3.12
36	A"	1293	1237	0.14
37	A"	1269	1214	0.26
38	A"	1237	1184	0.17
39	A"	1201	1149	3.39
40	A"	1100	1052	0.04
41	A"	997	954	0.01
42	A"	965	924	1.66
43	A"	892	853	0.04
44	A"	797	762	0.28
45	A"	386	369	0.11
46	A"	302	289	0.02
47	A"	269	257	0.01
48	A"	226	216	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36844.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35248.6 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 B3PW91/6-31G*

A	B	C
0.16588	0.10307	0.09414

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.093	0.405	0.000
C2	0.342	-1.734	0.000
C3	-0.093	-0.718	1.081
C4	-0.093	-0.718	-1.081
C5	1.216	1.193	0.000
C6	-1.290	1.345	0.000
H7	1.424	-1.906	0.000
H8	-0.157	-2.708	0.000
H9	0.569	-0.578	1.944
H10	0.569	-0.578	-1.944
H11	-1.104	-0.923	1.450
H12	-1.104	-0.923	-1.450
H13	2.089	0.528	0.000
H14	-2.234	0.787	0.000
H15	1.288	1.835	-0.887
H16	1.288	1.835	0.887
H17	-1.285	1.994	0.886
H18	-1.285	1.994	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1827	1.5591	1.5591	1.5276	1.5225	2.7640	3.1136	2.2770	2.2770	2.2115	2.2115	2.1850	2.1753	2.1764	2.1764	2.1750	2.1750
C2	2.1827		1.5454	1.5454	3.0541	3.4850	1.0950	1.0946	2.2728	2.2728	2.2030	2.2030	2.8577	3.6043	3.7971	3.7971	4.1628	4.1628
C3	1.5591	1.5454		2.1617	2.5561	2.6194	2.2084	2.2649	1.0963	3.0996	1.0963	2.7335	2.7351	2.8320	3.5069	2.9092	2.9693	3.5562
C4	1.5591	1.5454	2.1617		2.5561	2.6194	2.2084	2.2649	3.0996	1.0963	2.7335	1.0963	2.7351	2.8320	2.9092	3.5069	3.5562	2.9693
C5	1.5276	3.0541	2.5561	2.5561		2.5114	3.1052	4.1351	2.7086	2.7086	3.4589	3.4589	1.0968	3.4744	1.0975	1.0975	2.7722	2.7722
C6	1.5225	3.4850	2.6194	2.6194	2.5114		4.2349	4.2083	3.3070	3.3070	2.6985	2.6985	3.4767	1.0968	2.7701	2.7701	1.0979	1.0979
H7	2.7640	1.0950	2.2084	2.2084	3.1052	4.2349		1.7728	2.5045	2.5045	3.0757	3.0757	2.5230	4.5420	3.8470	3.8470	4.8301	4.8301
H8	3.1136	1.0946	2.2649	2.2649	4.1351	4.2083	1.7728		2.9732	2.9732	2.4871	2.4871	3.9390	4.0650	4.8490	4.8490	4.9155	4.9155
H9	2.2770	2.2728	1.0963	3.0996	2.7086	3.3070	2.5045	2.9732		3.8884	1.7779	3.7999	2.7048	3.6742	3.7893	2.7316	3.3428	4.2500
H10	2.2770	2.2728	3.0996	1.0963	2.7086	3.3070	2.5045	2.9732	3.8884		3.7999	1.7779	2.7048	3.6742	2.7316	3.7893	4.2500	3.3428
H11	2.2115	2.2030	1.0963	2.7335	3.4589	2.6985	3.0757	2.4871	1.7779	3.7999		2.9006	3.7954	2.5106	4.3349	3.6941	2.9764	3.7413
H12	2.2115	2.2030	2.7335	1.0963	3.4589	2.6985	3.0757	2.4871	3.7999	1.7779	2.9006		3.7954	2.5106	3.6941	4.3349	3.7413	2.9764
H13	2.1850	2.8577	2.7351	2.7351	1.0968	3.4767	2.5230	3.9390	2.7048	2.7048	3.7954	3.7954		4.3309	1.7711	1.7711	3.7840	3.7840
H14	2.1753	3.6043	2.8320	2.8320	3.4744	1.0968	4.5420	4.0650	3.6742	3.6742	2.5106	2.5106	4.3309		3.7803	3.7803	1.7727	1.7727
H15	2.1764	3.7971	3.5069	2.9092	1.0975	2.7701	3.8470	4.8490	3.7893	2.7316	4.3349	3.6941	1.7711	3.7803		1.7737	3.1286	2.5780
H16	2.1764	3.7971	2.9092	3.5069	1.0975	2.7701	3.8470	4.8490	2.7316	3.7893	3.6941	4.3349	1.7711	3.7803	1.7737		2.5780	3.1286
H17	2.1750	4.1628	2.9693	3.5562	2.7722	1.0979	4.8301	4.9155	3.3428	4.2500	2.9764	3.7413	3.7840	1.7727	3.1286	2.5780		1.7715
H18	2.1750	4.1628	3.5562	2.9693	2.7722	1.0979	4.8301	4.9155	4.2500	3.3428	3.7413	2.9764	3.7840	1.7727	2.5780	3.1286	1.7715

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	89.349	C1	C3	H9	117.004
C1	C3	H11	111.595	C1	C4	C2	89.349
C1	C4	H10	117.004	C1	C4	H12	111.595
C1	C5	H13	111.679	C1	C5	H15	110.952
C1	C5	H16	110.952	C1	C6	H14	111.264
C1	C6	H17	111.170	C1	C6	H18	111.170
C2	C3	H9	117.704	C2	C3	H11	111.883
C2	C4	H10	117.704	C2	C4	H12	111.883
C3	C1	C4	87.780	C3	C1	C5	111.805
C3	C1	C6	116.420	C3	C2	C4	88.758
C3	C2	H7	112.397	C3	C2	H8	117.143
C4	C1	C5	111.805	C4	C1	C6	116.420
C4	C2	H7	112.397	C4	C2	H8	117.143
C5	C1	C6	110.849	H7	C2	H8	108.119
H9	C3	H11	108.357	H10	C4	H12	108.357
H13	C5	H15	107.635	H13	C5	H16	107.635
H14	C6	H17	107.749	H14	C6	H18	107.749
H15	C5	H16	107.815	H17	C6	H18	107.562

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.079
2	C	-0.333
3	C	-0.323
4	C	-0.323
5	C	-0.514
6	C	-0.515
7	H	0.165
8	H	0.161
9	H	0.157
10	H	0.157
11	H	0.158
12	H	0.158
13	H	0.163
14	H	0.159
15	H	0.163
16	H	0.163
17	H	0.163
18	H	0.163

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

	x	y	z	Total
	-0.009	0.021	0.000	0.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.101	0.294	0.000
y	0.294	-39.914	0.000
z	0.000	0.000	-39.700

Traceless
	x	y	z
x	0.706	0.294	0.000
y	0.294	-0.514	0.000
z	0.000	0.000	-0.192

Polar
3z²-r²	-0.384
x²-y²	0.813
xy	0.294
xz	0.000
yz	0.000

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

	x	y	z
x	8.882	-0.082	0.000
y	-0.082	9.622	0.000
z	0.000	0.000	8.742

<r²> (average value of r²) Å²

<r²>	168.007
(<r²>)^1/2	12.962

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

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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