CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-121G

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-121G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-41.052852
Energy at 298.15K	-41.066206
Nuclear repulsion energy	140.650413

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3009	129.79
2	A'	3058	2980	42.26
3	A'	3055	2978	72.77
4	A'	3049	2972	7.24
5	A'	3022	2945	37.90
6	A'	3002	2925	25.82
7	A'	2969	2893	44.46
8	A'	2962	2887	46.85
9	A'	1525	1486	4.83
10	A'	1520	1481	2.03
11	A'	1510	1472	5.80
12	A'	1501	1463	0.19
13	A'	1432	1395	3.37
14	A'	1416	1380	13.44
15	A'	1314	1280	7.03
16	A'	1297	1264	5.30
17	A'	1233	1202	1.68
18	A'	1205	1175	0.51
19	A'	1003	977	0.35
20	A'	978	953	0.43
21	A'	948	924	0.76
22	A'	917	894	0.63
23	A'	855	833	0.24
24	A'	713	695	1.52
25	A'	606	590	0.68
26	A'	392	382	0.34
27	A'	342	334	0.01
28	A'	108	105	0.00
29	A"	3063	2985	20.90
30	A"	3052	2975	88.54
31	A"	3043	2965	6.19
32	A"	2999	2922	115.72
33	A"	1527	1488	7.72
34	A"	1506	1468	0.25
35	A"	1498	1460	6.72
36	A"	1279	1246	0.01
37	A"	1258	1226	0.20
38	A"	1227	1196	0.58
39	A"	1186	1156	3.60
40	A"	1088	1060	0.05
41	A"	991	965	0.00
42	A"	942	918	3.15
43	A"	868	846	0.09
44	A"	799	778	0.01
45	A"	385	376	0.12
46	A"	299	291	0.00
47	A"	254	248	0.03
48	A"	214	208	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36248.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 35324.1 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/CEP-121G

A	B	C
0.16086	0.09952	0.09125

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	0.415	0.000
C2	0.291	-1.783	0.000
C3	-0.079	-0.724	1.105
C4	-0.079	-0.724	-1.105
C5	1.240	1.230	0.000
C6	-1.304	1.357	0.000
H7	1.357	-2.042	0.000
H8	-0.289	-2.713	0.000
H9	0.633	-0.599	1.932
H10	0.633	-0.599	-1.932
H11	-1.078	-0.892	1.529
H12	-1.078	-0.892	-1.529
H13	2.121	0.571	0.000
H14	-2.243	0.786	0.000
H15	1.302	1.874	-0.890
H16	1.302	1.874	0.890
H17	-1.303	2.006	0.889
H18	-1.303	2.006	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2287	1.5872	1.5872	1.5504	1.5453	2.8460	3.1351	2.2950	2.2950	2.2460	2.2460	2.2051	2.1964	2.1969	2.1969	2.1953	2.1953
C2	2.2287		1.5742	1.5742	3.1586	3.5216	1.0971	1.0964	2.2912	2.2912	2.2374	2.2374	2.9816	3.6090	3.8968	3.8968	4.2054	4.2054
C3	1.5872	1.5742		2.2100	2.6037	2.6558	2.2404	2.2847	1.0982	3.1216	1.0986	2.8220	2.7817	2.8617	3.5548	2.9501	2.9999	3.5956
C4	1.5872	1.5742	2.2100		2.6037	2.6558	2.2404	2.2847	3.1216	1.0982	2.8220	1.0986	2.7817	2.8617	2.9501	3.5548	3.5956	2.9999
C5	1.5504	3.1586	2.6037	2.6037		2.5472	3.2742	4.2291	2.7286	2.7286	3.4950	3.4950	1.0995	3.5118	1.1003	1.1003	2.8034	2.8034
C6	1.5453	3.5216	2.6558	2.6558	2.5472		4.3168	4.1944	3.3629	3.3629	2.7287	2.7287	3.5134	1.0994	2.8015	2.8015	1.1007	1.1007
H7	2.8460	1.0971	2.2404	2.2404	3.2742	4.3168		1.7777	2.5177	2.5177	3.0970	3.0970	2.7230	4.5788	4.0164	4.0164	4.9248	4.9248
H8	3.1351	1.0964	2.2847	2.2847	4.2291	4.1944	1.7777		3.0085	3.0085	2.5051	2.5051	4.0737	4.0081	4.9359	4.9359	4.9078	4.9078
H9	2.2950	2.2912	1.0982	3.1216	2.7286	3.3629	2.5177	3.0085		3.8635	1.7824	3.8717	2.7046	3.7318	3.8112	2.7656	3.4090	4.3000
H10	2.2950	2.2912	3.1216	1.0982	2.7286	3.3629	2.5177	3.0085	3.8635		3.8717	1.7824	2.7046	3.7318	2.7656	3.8112	4.3000	3.4090
H11	2.2460	2.2374	1.0986	2.8220	3.4950	2.7287	3.0970	2.5051	1.7824	3.8717		3.0575	3.8357	2.5519	4.3779	3.7046	2.9764	3.7808
H12	2.2460	2.2374	2.8220	1.0986	3.4950	2.7287	3.0970	2.5051	3.8717	1.7824	3.0575		3.8357	2.5519	3.7046	4.3779	3.7808	2.9764
H13	2.2051	2.9816	2.7817	2.7817	1.0995	3.5134	2.7230	4.0737	2.7046	2.7046	3.8357	3.8357		4.3695	1.7774	1.7774	3.8168	3.8168
H14	2.1964	3.6090	2.8617	2.8617	3.5118	1.0994	4.5788	4.0081	3.7318	3.7318	2.5519	2.5519	4.3695		3.8136	3.8136	1.7784	1.7784
H15	2.1969	3.8968	3.5548	2.9501	1.1003	2.8015	4.0164	4.9359	3.8112	2.7656	4.3779	3.7046	1.7774	3.8136		1.7799	3.1568	2.6078
H16	2.1969	3.8968	2.9501	3.5548	1.1003	2.8015	4.0164	4.9359	2.7656	3.8112	3.7046	4.3779	1.7774	3.8136	1.7799		2.6078	3.1568
H17	2.1953	4.2054	2.9999	3.5956	2.8034	1.1007	4.9248	4.9078	3.4090	4.3000	2.9764	3.7808	3.8168	1.7784	3.1568	2.6078		1.7779
H18	2.1953	4.2054	3.5956	2.9999	2.8034	1.1007	4.9248	4.9078	4.3000	3.4090	3.7808	2.9764	3.8168	1.7784	2.6078	3.1568	1.7779

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	89.655	C1	C3	H9	116.250
C1	C3	H11	112.220	C1	C4	C2	89.655
C1	C4	H10	116.250	C1	C4	H12	112.220
C1	C5	H13	111.507	C1	C5	H15	110.811
C1	C5	H16	110.811	C1	C6	H14	111.180
C1	C6	H17	111.018	C1	C6	H18	111.018
C2	C3	H9	116.927	C2	C3	H11	112.450
C2	C4	H10	116.927	C2	C4	H12	112.450
C3	C1	C4	88.246	C3	C1	C5	112.165
C3	C1	C6	115.949	C3	C2	C4	89.165
C3	C2	H7	112.787	C3	C2	H8	116.493
C4	C1	C5	112.165	C4	C1	C6	115.949
C4	C2	H7	112.787	C4	C2	H8	116.493
C5	C1	C6	110.737	H7	C2	H8	108.279
H9	C3	H11	108.468	H10	C4	H12	108.468
H13	C5	H15	107.800	H13	C5	H16	107.800
H14	C6	H17	107.873	H14	C6	H18	107.873
H15	C5	H16	107.963	H17	C6	H18	107.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.471
2	C	-0.240
3	C	-0.371
4	C	-0.371
5	C	-0.552
6	C	-0.568
7	H	0.126
8	H	0.125
9	H	0.132
10	H	0.132
11	H	0.129
12	H	0.129
13	H	0.146
14	H	0.144
15	H	0.142
16	H	0.142
17	H	0.142
18	H	0.142

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

	x	y	z	Total
	-0.003	0.041	0.000	0.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.204	0.306	0.000
y	0.306	-41.147	0.000
z	0.000	0.000	-40.976

Traceless
	x	y	z
x	0.858	0.306	0.000
y	0.306	-0.557	0.000
z	0.000	0.000	-0.300

Polar
3z²-r²	-0.601
x²-y²	0.943
xy	0.306
xz	0.000
yz	0.000

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

	x	y	z
x	9.895	-0.104	0.000
y	-0.104	10.830	0.000
z	0.000	0.000	9.899

<r²> (average value of r²) Å²

<r²>	146.141
(<r²>)^1/2	12.089

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

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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