CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-41.036650
Energy at 298.15K	-41.049910
Nuclear repulsion energy	140.306405

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3036	155.30
2	A'	3101	3003	85.66
3	A'	3098	3000	51.88
4	A'	3091	2993	2.26
5	A'	3067	2970	43.05
6	A'	3046	2950	22.38
7	A'	3015	2920	46.16
8	A'	3011	2916	50.67
9	A'	1518	1470	3.45
10	A'	1511	1464	4.06
11	A'	1500	1452	7.63
12	A'	1490	1443	0.45
13	A'	1428	1383	4.08
14	A'	1412	1368	13.79
15	A'	1317	1276	9.68
16	A'	1304	1263	9.23
17	A'	1237	1198	1.03
18	A'	1192	1154	1.31
19	A'	1004	972	0.86
20	A'	972	942	0.98
21	A'	950	920	1.56
22	A'	917	888	1.14
23	A'	855	828	1.00
24	A'	709	687	4.22
25	A'	605	586	1.45
26	A'	388	376	0.26
27	A'	337	327	0.03
28	A'	107	103	0.01
29	A"	3107	3009	32.75
30	A"	3098	3000	96.99
31	A"	3090	2992	4.05
32	A"	3043	2947	112.45
33	A"	1518	1470	9.02
34	A"	1498	1451	0.48
35	A"	1490	1443	7.96
36	A"	1281	1240	0.05
37	A"	1260	1220	0.00
38	A"	1229	1191	2.92
39	A"	1189	1151	7.62
40	A"	1087	1053	0.04
41	A"	988	956	0.00
42	A"	949	919	3.77
43	A"	874	846	0.06
44	A"	791	766	0.29
45	A"	383	371	0.36
46	A"	297	288	0.01
47	A"	257	249	0.05
48	A"	215	209	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36478.7 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 35326.0 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 B3LYP/CEP-31G

A	B	C
0.16023	0.09921	0.09095

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.414	0.000
C2	0.302	-1.783	0.000
C3	-0.083	-0.725	1.106
C4	-0.083	-0.725	-1.106
C5	1.242	1.225	0.000
C6	-1.306	1.364	0.000
H7	1.376	-2.031	0.000
H8	-0.272	-2.724	0.000
H9	0.626	-0.595	1.942
H10	0.626	-0.595	-1.942
H11	-1.089	-0.902	1.525
H12	-1.089	-0.902	-1.525
H13	2.125	0.560	0.000
H14	-2.254	0.795	0.000
H15	1.307	1.872	-0.895
H16	1.307	1.872	0.895
H17	-1.301	2.016	0.894
H18	-1.301	2.016	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2305	1.5876	1.5876	1.5537	1.5489	2.8467	3.1431	2.3000	2.3000	2.2515	2.2515	2.2122	2.2042	2.2041	2.2041	2.2025	2.2025
C2	2.2305		1.5788	1.5788	3.1522	3.5340	1.1026	1.1014	2.2991	2.2991	2.2441	2.2441	2.9688	3.6301	3.8955	3.8955	4.2194	4.2194
C3	1.5876	1.5788		2.2130	2.6042	2.6613	2.2490	2.2926	1.1028	3.1320	1.1040	2.8229	2.7833	2.8718	3.5609	2.9530	3.0069	3.6053
C4	1.5876	1.5788	2.2130		2.6042	2.6613	2.2490	2.2926	3.1320	1.1028	2.8229	1.1040	2.7833	2.8718	2.9530	3.5609	3.6053	3.0069
C5	1.5537	3.1522	2.6042	2.6042		2.5522	3.2587	4.2292	2.7320	2.7320	3.5049	3.5049	1.1052	3.5223	1.1060	1.1060	2.8096	2.8096
C6	1.5489	3.5340	2.6613	2.6613	2.5522		4.3263	4.2161	3.3675	3.3675	2.7398	2.7398	3.5238	1.1051	2.8081	2.8081	1.1066	1.1066
H7	2.8467	1.1026	2.2490	2.2490	3.2587	4.3263		1.7879	2.5284	2.5284	3.1106	3.1106	2.6965	4.6001	4.0050	4.0050	4.9339	4.9339
H8	3.1431	1.1014	2.2926	2.2926	4.2292	4.2161	1.7879		3.0175	3.0175	2.5123	2.5123	4.0651	4.0383	4.9413	4.9413	4.9317	4.9317
H9	2.3000	2.2991	1.1028	3.1320	2.7320	3.3675	2.5284	3.0175		3.8830	1.7909	3.8796	2.7111	3.7410	3.8206	2.7658	3.4104	4.3096
H10	2.3000	2.2991	3.1320	1.1028	2.7320	3.3675	2.5284	3.0175	3.8830		3.8796	1.7909	2.7111	3.7410	2.7658	3.8206	4.3096	3.4104
H11	2.2515	2.2441	1.1040	2.8229	3.5049	2.7398	3.1106	2.5123	1.7909	3.8796		3.0503	3.8455	2.5619	4.3920	3.7191	2.9929	3.7962
H12	2.2515	2.2441	2.8229	1.1040	3.5049	2.7398	3.1106	2.5123	3.8796	1.7909	3.0503		3.8455	2.5619	3.7191	4.3920	3.7962	2.9929
H13	2.2122	2.9688	2.7833	2.7833	1.1052	3.5238	2.6965	4.0651	2.7111	2.7111	3.8455	3.8455		4.3847	1.7868	1.7868	3.8284	3.8284
H14	2.2042	3.6301	2.8718	2.8718	3.5223	1.1051	4.6001	4.0383	3.7410	3.7410	2.5619	2.5619	4.3847		3.8258	3.8258	1.7880	1.7880
H15	2.2041	3.8955	3.5609	2.9530	1.1060	2.8081	4.0050	4.9413	3.8206	2.7658	4.3920	3.7191	1.7868	3.8258		1.7892	3.1655	2.6118
H16	2.2041	3.8955	2.9530	3.5609	1.1060	2.8081	4.0050	4.9413	2.7658	3.8206	3.7191	4.3920	1.7868	3.8258	1.7892		2.6118	3.1655
H17	2.2025	4.2194	3.0069	3.6053	2.8096	1.1066	4.9339	4.9317	3.4104	4.3096	2.9929	3.7962	3.8284	1.7880	3.1655	2.6118		1.7878
H18	2.2025	4.2194	3.6053	3.0069	2.8096	1.1066	4.9339	4.9317	4.3096	3.4104	3.7962	2.9929	3.8284	1.7880	2.6118	3.1655	1.7878

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	89.564	C1	C3	H9	116.336
C1	C3	H11	112.297	C1	C4	C2	89.564
C1	C4	H10	116.336	C1	C4	H12	112.297
C1	C5	H13	111.493	C1	C5	H15	110.809
C1	C5	H16	110.809	C1	C6	H14	111.206
C1	C6	H17	110.976	C1	C6	H18	110.976
C2	C3	H9	116.930	C2	C3	H11	112.332
C2	C4	H10	116.930	C2	C4	H12	112.332
C3	C1	C4	88.367	C3	C1	C5	111.995
C3	C1	C6	116.090	C3	C2	C4	88.987
C3	C2	H7	112.808	C3	C2	H8	116.463
C4	C1	C5	111.995	C4	C1	C6	116.090
C4	C2	H7	112.808	C4	C2	H8	116.463
C5	C1	C6	110.688	H7	C2	H8	108.422
H9	C3	H11	108.495	H10	C4	H12	108.495
H13	C5	H15	107.811	H13	C5	H16	107.811
H14	C6	H17	107.885	H14	C6	H18	107.885
H15	C5	H16	107.961	H17	C6	H18	107.764

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	0.349
2	C	-0.248
3	C	-0.442
4	C	-0.442
5	C	-0.584
6	C	-0.456
7	H	0.130
8	H	0.169
9	H	0.175
10	H	0.175
11	H	0.150
12	H	0.150
13	H	0.154
14	H	0.154
15	H	0.147
16	H	0.147
17	H	0.136
18	H	0.136

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

	x	y	z	Total
	-0.026	0.081	0.000	0.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.185	0.369	0.000
y	0.369	-40.244	0.000
z	0.000	0.000	-39.994

Traceless
	x	y	z
x	0.934	0.369	0.000
y	0.369	-0.654	0.000
z	0.000	0.000	-0.279

Polar
3z²-r²	-0.559
x²-y²	1.059
xy	0.369
xz	0.000
yz	0.000

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

	x	y	z
x	8.704	-0.251	0.000
y	-0.251	9.871	0.000
z	0.000	0.000	8.864

<r²> (average value of r²) Å²

<r²>	146.022
(<r²>)^1/2	12.084

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

using model chemistry: B3LYP/CEP-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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