CCCBDB calculation results Page

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-235.806787
Energy at 298.15K	-235.820101
Nuclear repulsion energy	252.389218

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3029	110.36
2	A'	3120	2999	28.24
3	A'	3115	2994	69.65
4	A'	3108	2988	9.07
5	A'	3080	2961	33.90
6	A'	3062	2943	19.90
7	A'	3024	2906	36.44
8	A'	3018	2901	39.33
9	A'	1528	1469	5.31
10	A'	1522	1463	3.83
11	A'	1513	1454	9.27
12	A'	1504	1446	0.62
13	A'	1438	1382	6.68
14	A'	1423	1368	19.89
15	A'	1324	1273	10.50
16	A'	1311	1261	11.84
17	A'	1247	1198	0.45
18	A'	1216	1169	0.60
19	A'	1012	973	1.01
20	A'	986	948	0.91
21	A'	959	922	1.89
22	A'	931	895	1.41
23	A'	865	832	0.88
24	A'	724	696	4.04
25	A'	614	590	1.27
26	A'	397	382	0.16
27	A'	345	332	0.07
28	A'	108	104	0.01
29	A"	3126	3004	15.49
30	A"	3110	2990	79.22
31	A"	3102	2981	6.59
32	A"	3059	2940	92.23
33	A"	1529	1470	10.80
34	A"	1510	1451	0.69
35	A"	1503	1444	11.64
36	A"	1291	1241	0.63
37	A"	1269	1220	0.00
38	A"	1238	1190	3.20
39	A"	1196	1150	7.91
40	A"	1093	1050	0.04
41	A"	997	958	0.00
42	A"	958	921	3.69
43	A"	880	846	0.01
44	A"	807	776	0.13
45	A"	389	374	0.47
46	A"	302	290	0.01
47	A"	256	246	0.07
48	A"	208	200	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36732.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 35307.1 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/LANL2DZ

A	B	C
0.16239	0.10063	0.09223

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	0.413	0.000
C2	0.292	-1.772	0.000
C3	-0.079	-0.719	1.099
C4	-0.079	-0.719	-1.099
C5	1.234	1.221	0.000
C6	-1.297	1.349	0.000
H7	1.358	-2.027	0.000
H8	-0.286	-2.702	0.000
H9	0.632	-0.594	1.923
H10	0.632	-0.594	-1.923
H11	-1.077	-0.890	1.521
H12	-1.077	-0.890	-1.521
H13	2.112	0.561	0.000
H14	-2.237	0.780	0.000
H15	1.297	1.864	-0.889
H16	1.297	1.864	0.889
H17	-1.297	1.998	0.888
H18	-1.297	1.998	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2163	1.5774	1.5774	1.5418	1.5367	2.8315	3.1214	2.2843	2.2843	2.2373	2.2373	2.1958	2.1885	2.1894	2.1894	2.1874	2.1874
C2	2.2163		1.5666	1.5666	3.1382	3.5030	1.0958	1.0945	2.2814	2.2814	2.2288	2.2288	2.9591	3.5928	3.8767	3.8767	4.1866	4.1866
C3	1.5774	1.5666		2.1975	2.5876	2.6400	2.2323	2.2763	1.0963	3.1073	1.0972	2.8086	2.7651	2.8477	3.5387	2.9350	2.9848	3.5795
C4	1.5774	1.5666	2.1975		2.5876	2.6400	2.2323	2.2763	3.1073	1.0963	2.8086	1.0972	2.7651	2.8477	2.9350	3.5387	3.5795	2.9848
C5	1.5418	3.1382	2.5876	2.5876		2.5342	3.2508	4.2071	2.7119	2.7119	3.4799	3.4799	1.0985	3.4981	1.0994	1.0994	2.7919	2.7919
C6	1.5367	3.5030	2.6400	2.6400	2.5342		4.2954	4.1756	3.3463	3.3463	2.7156	2.7156	3.4989	1.0984	2.7908	2.7908	1.0998	1.0998
H7	2.8315	1.0958	2.2323	2.2323	3.2508	4.2954		1.7767	2.5062	2.5062	3.0882	3.0882	2.6959	4.5606	3.9925	3.9925	4.9027	4.9027
H8	3.1214	1.0945	2.2763	2.2763	4.2071	4.1756	1.7767		2.9979	2.9979	2.4948	2.4948	4.0492	3.9911	4.9143	4.9143	4.8887	4.8887
H9	2.2843	2.2814	1.0963	3.1073	2.7119	3.3463	2.5062	2.9979		3.8467	1.7812	3.8567	2.6872	3.7171	3.7941	2.7485	3.3925	4.2828
H10	2.2843	2.2814	3.1073	1.0963	2.7119	3.3463	2.5062	2.9979	3.8467		3.8567	1.7812	2.6872	3.7171	2.7485	3.7941	4.2828	3.3925
H11	2.2373	2.2288	1.0972	2.8086	3.4799	2.7156	3.0882	2.4948	1.7812	3.8567		3.0419	3.8194	2.5386	4.3628	3.6911	2.9642	3.7670
H12	2.2373	2.2288	2.8086	1.0972	3.4799	2.7156	3.0882	2.4948	3.8567	1.7812	3.0419		3.8194	2.5386	3.6911	4.3628	3.7670	2.9642
H13	2.1958	2.9591	2.7651	2.7651	1.0985	3.4989	2.6959	4.0492	2.6872	2.6872	3.8194	3.8194		4.3538	1.7756	1.7756	3.8040	3.8040
H14	2.1885	3.5928	2.8477	2.8477	3.4981	1.0984	4.5606	3.9911	3.7171	3.7171	2.5386	2.5386	4.3538		3.8021	3.8021	1.7764	1.7764
H15	2.1894	3.8767	3.5387	2.9350	1.0994	2.7908	3.9925	4.9143	3.7941	2.7485	4.3628	3.6911	1.7756	3.8021		1.7785	3.1475	2.5976
H16	2.1894	3.8767	2.9350	3.5387	1.0994	2.7908	3.9925	4.9143	2.7485	3.7941	3.6911	4.3628	1.7756	3.8021	1.7785		2.5976	3.1475
H17	2.1874	4.1866	2.9848	3.5795	2.7919	1.0998	4.9027	4.8887	3.3925	4.2828	2.9642	3.7670	3.8040	1.7764	3.1475	2.5976		1.7764
H18	2.1874	4.1866	3.5795	2.9848	2.7919	1.0998	4.9027	4.8887	4.2828	3.3925	3.7670	2.9642	3.8040	1.7764	2.5976	3.1475	1.7764

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	89.647	C1	C3	H9	116.218
C1	C3	H11	112.305	C1	C4	C2	89.647
C1	C4	H10	116.218	C1	C4	H12	112.305
C1	C5	H13	111.435	C1	C5	H15	110.872
C1	C5	H16	110.872	C1	C6	H14	111.217
C1	C6	H17	111.042	C1	C6	H18	111.042
C2	C3	H9	116.795	C2	C3	H11	112.390
C2	C4	H10	116.795	C2	C4	H12	112.390
C3	C1	C4	88.305	C3	C1	C5	112.103
C3	C1	C6	115.936	C3	C2	C4	89.072
C3	C2	H7	112.750	C3	C2	H8	116.483
C4	C1	C5	112.103	C4	C1	C6	115.936
C4	C2	H7	112.750	C4	C2	H8	116.483
C5	C1	C6	110.811	H7	C2	H8	108.419
H9	C3	H11	108.589	H10	C4	H12	108.589
H13	C5	H15	107.773	H13	C5	H16	107.773
H14	C6	H17	107.829	H14	C6	H18	107.829
H15	C5	H16	107.966	H17	C6	H18	107.724

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.468
2	C	-0.419
3	C	-0.504
4	C	-0.504
5	C	-0.721
6	C	-0.721
7	H	0.197
8	H	0.212
9	H	0.206
10	H	0.206
11	H	0.200
12	H	0.200
13	H	0.204
14	H	0.198
15	H	0.195
16	H	0.195
17	H	0.193
18	H	0.193

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

	x	y	z	Total
	-0.013	0.057	0.000	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.146	0.312	0.000
y	0.312	-40.102	0.000
z	0.000	0.000	-39.864

Traceless
	x	y	z
x	0.837	0.312	0.000
y	0.312	-0.596	0.000
z	0.000	0.000	-0.240

Polar
3z²-r²	-0.481
x²-y²	0.955
xy	0.312
xz	0.000
yz	0.000

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

	x	y	z
x	8.656	-0.159	0.000
y	-0.159	9.681	0.000
z	0.000	0.000	8.736

<r²> (average value of r²) Å²

<r²>	171.066
(<r²>)^1/2	13.079

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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