CCCBDB calculation results Page

using model chemistry: B3LYP/6-311G**

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-235.909748
Energy at 298.15K	-235.923177
Nuclear repulsion energy	254.259365

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3001	85.51
2	A'	3080	2978	43.50
3	A'	3079	2977	40.52
4	A'	3074	2972	7.76
5	A'	3053	2952	28.79
6	A'	3039	2938	11.91
7	A'	3013	2913	34.45
8	A'	3007	2908	30.29
9	A'	1513	1463	2.39
10	A'	1505	1455	2.88
11	A'	1494	1444	5.89
12	A'	1483	1434	0.08
13	A'	1419	1372	2.20
14	A'	1402	1356	10.62
15	A'	1313	1270	5.57
16	A'	1296	1253	4.94
17	A'	1231	1190	1.48
18	A'	1204	1164	0.54
19	A'	1005	971	0.33
20	A'	983	950	0.49
21	A'	949	918	0.31
22	A'	915	885	0.25
23	A'	867	838	0.16
24	A'	710	687	1.13
25	A'	607	587	0.94
26	A'	399	386	0.37
27	A'	351	339	0.00
28	A'	136	132	0.00
29	A"	3083	2981	15.90
30	A"	3073	2971	57.47
31	A"	3066	2964	7.78
32	A"	3034	2934	81.63
33	A"	1509	1459	7.52
34	A"	1486	1437	0.70
35	A"	1481	1432	4.96
36	A"	1275	1233	0.24
37	A"	1255	1213	0.24
38	A"	1223	1183	0.01
39	A"	1183	1143	2.93
40	A"	1088	1052	0.04
41	A"	989	956	0.00
42	A"	938	907	1.77
43	A"	873	844	0.01
44	A"	791	764	0.13
45	A"	390	377	0.05
46	A"	304	293	0.01
47	A"	268	259	0.01
48	A"	226	218	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36381.8 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 35173.9 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/6-311G**

A	B	C
0.16507	0.10236	0.09365

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.408	0.000
C2	0.327	-1.746	0.000
C3	-0.089	-0.719	1.086
C4	-0.089	-0.719	-1.086
C5	1.221	1.200	0.000
C6	-1.291	1.348	0.000
H7	1.402	-1.940	0.000
H8	-0.193	-2.705	0.000
H9	0.584	-0.583	1.937
H10	0.584	-0.583	-1.937
H11	-1.095	-0.912	1.469
H12	-1.095	-0.912	-1.469
H13	2.093	0.539	0.000
H14	-2.232	0.789	0.000
H15	1.289	1.841	-0.885
H16	1.289	1.841	0.885
H17	-1.285	1.994	0.884
H18	-1.285	1.994	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1931	1.5649	1.5649	1.5315	1.5258	2.7810	3.1145	2.2771	2.2771	2.2160	2.2160	2.1863	2.1761	2.1769	2.1769	2.1748	2.1748
C2	2.1931		1.5519	1.5519	3.0786	3.4909	1.0921	1.0914	2.2736	2.2736	2.2081	2.2081	2.8878	3.6016	3.8176	3.8176	4.1675	4.1675
C3	1.5649	1.5519		2.1728	2.5651	2.6257	2.2124	2.2665	1.0932	3.1002	1.0934	2.7531	2.7432	2.8361	3.5128	2.9142	2.9717	3.5601
C4	1.5649	1.5519	2.1728		2.5651	2.6257	2.2124	2.2665	3.1002	1.0932	2.7531	1.0934	2.7432	2.8361	2.9142	3.5128	3.5601	2.9717
C5	1.5315	3.0786	2.5651	2.5651		2.5166	3.1453	4.1535	2.7083	2.7083	3.4618	3.4618	1.0941	3.4774	1.0951	1.0951	2.7739	2.7739
C6	1.5258	3.4909	2.6257	2.6257	2.5166		4.2496	4.1989	3.3157	3.3157	2.7022	2.7022	3.4794	1.0941	2.7722	2.7722	1.0955	1.0955
H7	2.7810	1.0921	2.2124	2.2124	3.1453	4.2496		1.7688	2.5022	2.5022	3.0739	3.0739	2.5738	4.5441	3.8849	3.8849	4.8455	4.8455
H8	3.1145	1.0914	2.2665	2.2665	4.1535	4.1989	1.7688		2.9765	2.9765	2.4874	2.4874	3.9689	4.0453	4.8630	4.8630	4.9050	4.9050
H9	2.2771	2.2736	1.0932	3.1002	2.7083	3.3157	2.5022	2.9765		3.8733	1.7741	3.8115	2.6992	3.6827	3.7861	2.7343	3.3530	4.2537
H10	2.2771	2.2736	3.1002	1.0932	2.7083	3.3157	2.5022	2.9765	3.8733		3.8115	1.7741	2.6992	3.6827	2.7343	3.7861	4.2537	3.3530
H11	2.2160	2.2081	1.0934	2.7531	3.4618	2.7022	3.0739	2.4874	1.7741	3.8115		2.9380	3.7984	2.5185	4.3366	3.6883	2.9704	3.7443
H12	2.2160	2.2081	2.7531	1.0934	3.4618	2.7022	3.0739	2.4874	3.8115	1.7741	2.9380		3.7984	2.5185	3.6883	4.3366	3.7443	2.9704
H13	2.1863	2.8878	2.7432	2.7432	1.0941	3.4794	2.5738	3.9689	2.6992	2.6992	3.7984	3.7984		4.3320	1.7677	1.7677	3.7831	3.7831
H14	2.1761	3.6016	2.8361	2.8361	3.4774	1.0941	4.5441	4.0453	3.6827	3.6827	2.5185	2.5185	4.3320		3.7799	3.7799	1.7694	1.7694
H15	2.1769	3.8176	3.5128	2.9142	1.0951	2.7722	3.8849	4.8630	3.7861	2.7343	4.3366	3.6883	1.7677	3.7799		1.7707	3.1278	2.5790
H16	2.1769	3.8176	2.9142	3.5128	1.0951	2.7722	3.8849	4.8630	2.7343	3.7861	3.6883	4.3366	1.7677	3.7799	1.7707		2.5790	3.1278
H17	2.1748	4.1675	2.9717	3.5601	2.7739	1.0955	4.8455	4.9050	3.3530	4.2537	2.9704	3.7443	3.7831	1.7694	3.1278	2.5790		1.7687
H18	2.1748	4.1675	3.5601	2.9717	2.7739	1.0955	4.8455	4.9050	4.2537	3.3530	3.7443	2.9704	3.7831	1.7694	2.5790	3.1278	1.7687

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	89.443	C1	C3	H9	116.773
C1	C3	H11	111.719	C1	C4	C2	89.443
C1	C4	H10	116.773	C1	C4	H12	111.719
C1	C5	H13	111.668	C1	C5	H15	110.853
C1	C5	H16	110.853	C1	C6	H14	111.261
C1	C6	H17	111.064	C1	C6	H18	111.064
C2	C3	H9	117.488	C2	C3	H11	112.010
C2	C4	H10	117.488	C2	C4	H12	112.010
C3	C1	C4	87.937	C3	C1	C5	111.865
C3	C1	C6	116.325	C3	C2	C4	88.867
C3	C2	H7	112.438	C3	C2	H8	117.000
C4	C1	C5	111.865	C4	C1	C6	116.325
C4	C2	H7	112.438	C4	C2	H8	117.000
C5	C1	C6	110.802	H7	C2	H8	108.211
H9	C3	H11	108.461	H10	C4	H12	108.461
H13	C5	H15	107.703	H13	C5	H16	107.703
H14	C6	H17	107.816	H14	C6	H18	107.816
H15	C5	H16	107.898	H17	C6	H18	107.656

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.267
2	C	-0.214
3	C	-0.152
4	C	-0.152
5	C	-0.226
6	C	-0.223
7	H	0.110
8	H	0.106
9	H	0.105
10	H	0.105
11	H	0.103
12	H	0.103
13	H	0.098
14	H	0.096
15	H	0.103
16	H	0.103
17	H	0.101
18	H	0.101

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

	x	y	z	Total
	-0.011	0.029	0.000	0.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.242	0.320	0.000
y	0.320	-41.106	0.000
z	0.000	0.000	-40.905

Traceless
	x	y	z
x	0.763	0.320	0.000
y	0.320	-0.533	0.000
z	0.000	0.000	-0.231

Polar
3z²-r²	-0.461
x²-y²	0.864
xy	0.320
xz	0.000
yz	0.000

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

	x	y	z
x	9.734	-0.129	0.000
y	-0.129	10.661	0.000
z	0.000	0.000	9.629

<r²> (average value of r²) Å²

<r²>	169.459
(<r²>)^1/2	13.018

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

using model chemistry: B3LYP/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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