CCCBDB calculation results Page

using model chemistry: B3LYP/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-235.868627
Energy at 298.15K	-235.882033
Nuclear repulsion energy	253.962426

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3005	83.64
2	A'	3095	2984	48.63
3	A'	3093	2982	32.38
4	A'	3087	2976	11.48
5	A'	3063	2954	35.10
6	A'	3048	2939	12.77
7	A'	3023	2915	39.62
8	A'	3017	2909	36.80
9	A'	1517	1463	2.11
10	A'	1507	1453	2.98
11	A'	1496	1442	6.22
12	A'	1485	1432	0.04
13	A'	1422	1372	2.00
14	A'	1406	1356	9.89
15	A'	1315	1268	6.26
16	A'	1299	1253	4.13
17	A'	1232	1188	1.81
18	A'	1206	1163	0.60
19	A'	1006	970	0.21
20	A'	984	948	0.53
21	A'	950	916	0.27
22	A'	918	885	0.19
23	A'	867	836	0.10
24	A'	711	686	1.13
25	A'	605	584	0.95
26	A'	399	385	0.49
27	A'	351	338	0.00
28	A'	137	132	0.00
29	A"	3095	2984	18.40
30	A"	3089	2978	53.16
31	A"	3082	2971	9.11
32	A"	3043	2934	93.96
33	A"	1512	1458	7.99
34	A"	1489	1436	0.54
35	A"	1483	1430	4.30
36	A"	1278	1233	0.20
37	A"	1257	1212	0.25
38	A"	1225	1181	0.00
39	A"	1185	1143	2.02
40	A"	1088	1049	0.03
41	A"	988	953	0.00
42	A"	941	907	2.04
43	A"	876	845	0.00
44	A"	792	764	0.10
45	A"	390	376	0.01
46	A"	304	293	0.01
47	A"	267	258	0.01
48	A"	225	217	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36483.1 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 35177.0 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/6-31+G**

A	B	C
0.16477	0.10215	0.09342

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.407	0.000
C2	0.330	-1.747	0.000
C3	-0.089	-0.720	1.087
C4	-0.089	-0.720	-1.087
C5	1.222	1.203	0.000
C6	-1.293	1.349	0.000
H7	1.408	-1.939	0.000
H8	-0.188	-2.710	0.000
H9	0.584	-0.583	1.940
H10	0.584	-0.583	-1.940
H11	-1.098	-0.915	1.469
H12	-1.098	-0.915	-1.469
H13	2.096	0.542	0.000
H14	-2.236	0.790	0.000
H15	1.289	1.845	-0.887
H16	1.289	1.845	0.887
H17	-1.287	1.997	0.886
H18	-1.287	1.997	-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		2.1943	1.5654	1.5654	1.5336	1.5282	2.7831	3.1188	2.2799	2.2799	2.2186	2.2186	2.1899	2.1799	2.1804	2.1804	2.1786	2.1786
C2	2.1943		1.5529	1.5529	3.0812	3.4953	1.0945	1.0941	2.2770	2.2770	2.2108	2.2108	2.8909	3.6077	3.8216	3.8216	4.1730	4.1730
C3	1.5654	1.5529		2.1732	2.5681	2.6284	2.2155	2.2698	1.0959	3.1040	1.0957	2.7541	2.7477	2.8398	3.5174	2.9184	2.9755	3.5643
C4	1.5654	1.5529	2.1732		2.5681	2.6284	2.2155	2.2698	3.1040	1.0959	2.7541	1.0957	2.7477	2.8398	2.9184	3.5174	3.5643	2.9755
C5	1.5336	3.0812	2.5681	2.5681		2.5189	3.1472	4.1591	2.7128	2.7128	3.4672	3.4672	1.0961	3.4819	1.0970	1.0970	2.7768	2.7768
C6	1.5282	3.4953	2.6284	2.6284	2.5189		4.2548	4.2066	3.3193	3.3193	2.7058	2.7058	3.4840	1.0961	2.7748	2.7748	1.0975	1.0975
H7	2.7831	1.0945	2.2155	2.2155	3.1472	4.2548		1.7724	2.5067	2.5067	3.0793	3.0793	2.5749	4.5517	3.8882	3.8882	4.8515	4.8515
H8	3.1188	1.0941	2.2698	2.2698	4.1591	4.2066	1.7724		2.9812	2.9812	2.4913	2.4913	3.9744	4.0545	4.8699	4.8699	4.9139	4.9139
H9	2.2799	2.2770	1.0959	3.1040	2.7128	3.3193	2.5067	2.9812		3.8808	1.7776	3.8159	2.7051	3.6874	3.7925	2.7385	3.3564	4.2593
H10	2.2799	2.2770	3.1040	1.0959	2.7128	3.3193	2.5067	2.9812	3.8808		3.8159	1.7776	2.7051	3.6874	2.7385	3.7925	4.2593	3.3564
H11	2.2186	2.2108	1.0957	2.7541	3.4672	2.7058	3.0793	2.4913	1.7776	3.8159		2.9379	3.8055	2.5216	4.3432	3.6948	2.9755	3.7496
H12	2.2186	2.2108	2.7541	1.0957	3.4672	2.7058	3.0793	2.4913	3.8159	1.7776	2.9379		3.8055	2.5216	3.6948	4.3432	3.7496	2.9755
H13	2.1899	2.8909	2.7477	2.7477	1.0961	3.4840	2.5749	3.9744	2.7051	2.7051	3.8055	3.8055		4.3390	1.7707	1.7707	3.7881	3.7881
H14	2.1799	3.6077	2.8398	2.8398	3.4819	1.0961	4.5517	4.0545	3.6874	3.6874	2.5216	2.5216	4.3390		3.7847	3.7847	1.7723	1.7723
H15	2.1804	3.8216	3.5174	2.9184	1.0970	2.7748	3.8882	4.8699	3.7925	2.7385	4.3432	3.6948	1.7707	3.7847		1.7739	3.1312	2.5809
H16	2.1804	3.8216	2.9184	3.5174	1.0970	2.7748	3.8882	4.8699	2.7385	3.7925	3.6948	4.3432	1.7707	3.7847	1.7739		2.5809	3.1312
H17	2.1786	4.1730	2.9755	3.5643	2.7768	1.0975	4.8515	4.9139	3.3564	4.2593	2.9755	3.7496	3.7881	1.7723	3.1312	2.5809		1.7720
H18	2.1786	4.1730	3.5643	2.9755	2.7768	1.0975	4.8515	4.9139	4.2593	3.3564	3.7496	2.9755	3.7881	1.7723	2.5809	3.1312	1.7720

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	89.447	C1	C3	H9	116.790
C1	C3	H11	111.747	C1	C4	C2	89.447
C1	C4	H10	116.790	C1	C4	H12	111.747
C1	C5	H13	111.688	C1	C5	H15	110.866
C1	C5	H16	110.866	C1	C6	H14	111.272
C1	C6	H17	111.080	C1	C6	H18	111.080
C2	C3	H9	117.510	C2	C3	H11	112.016
C2	C4	H10	117.510	C2	C4	H12	112.016
C3	C1	C4	87.918	C3	C1	C5	111.924
C3	C1	C6	116.337	C3	C2	C4	88.810
C3	C2	H7	112.471	C3	C2	H8	117.021
C4	C1	C5	111.924	C4	C1	C6	116.337
C4	C2	H7	112.471	C4	C2	H8	117.021
C5	C1	C6	110.706	H7	C2	H8	108.165
H9	C3	H11	108.401	H10	C4	H12	108.401
H13	C5	H15	107.680	H13	C5	H16	107.680
H14	C6	H17	107.792	H14	C6	H18	107.792
H15	C5	H16	107.897	H17	C6	H18	107.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.429
2	C	-0.209
3	C	-0.404
4	C	-0.404
5	C	-0.592
6	C	-0.495
7	H	0.140
8	H	0.134
9	H	0.137
10	H	0.137
11	H	0.134
12	H	0.134
13	H	0.145
14	H	0.140
15	H	0.145
16	H	0.145
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
	-0.010	0.020	0.000	0.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.487	0.322	0.000
y	0.322	-41.322	0.000
z	0.000	0.000	-41.177

Traceless
	x	y	z
x	0.763	0.322	0.000
y	0.322	-0.490	0.000
z	0.000	0.000	-0.273

Polar
3z²-r²	-0.546
x²-y²	0.836
xy	0.322
xz	0.000
yz	0.000

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

	x	y	z
x	10.054	-0.178	0.000
y	-0.178	11.081	0.000
z	0.000	0.000	10.080

<r²> (average value of r²) Å²

<r²>	169.950
(<r²>)^1/2	13.036

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

using model chemistry: B3LYP/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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