CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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 B3LYPultrafine/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.932927
Energy at 298.15K	-235.946349
HF Energy	-235.932927
Nuclear repulsion energy	254.809005

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3002	75.16
2	A'	3077	2977	30.69
3	A'	3076	2976	49.92
4	A'	3071	2971	8.10
5	A'	3054	2955	29.14
6	A'	3038	2940	10.04
7	A'	3012	2914	35.11
8	A'	3006	2909	30.47
9	A'	1512	1463	2.32
10	A'	1503	1454	2.50
11	A'	1493	1445	5.24
12	A'	1483	1435	0.10
13	A'	1419	1373	1.92
14	A'	1402	1357	8.91
15	A'	1312	1270	5.00
16	A'	1292	1250	5.06
17	A'	1232	1192	1.76
18	A'	1207	1167	0.55
19	A'	1005	972	0.21
20	A'	984	952	0.47
21	A'	950	919	0.20
22	A'	914	884	0.13
23	A'	866	838	0.07
24	A'	710	687	0.98
25	A'	606	586	0.86
26	A'	394	381	0.34
27	A'	349	337	0.00
28	A'	132	127	0.00
29	A"	3081	2981	12.66
30	A"	3069	2969	51.85
31	A"	3062	2962	9.21
32	A"	3034	2935	83.44
33	A"	1507	1458	7.48
34	A"	1486	1438	0.41
35	A"	1479	1431	4.63
36	A"	1277	1235	0.17
37	A"	1257	1216	0.20
38	A"	1225	1185	0.00
39	A"	1183	1145	1.87
40	A"	1087	1052	0.03
41	A"	991	959	0.00
42	A"	935	905	1.61
43	A"	872	844	0.01
44	A"	790	764	0.06
45	A"	388	375	0.02
46	A"	299	289	0.01
47	A"	267	259	0.00
48	A"	228	221	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36359.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 35177.7 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.16580	0.10278	0.09404

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.405	0.000
C2	0.323	-1.745	0.000
C3	-0.088	-0.717	1.084
C4	-0.088	-0.717	-1.084
C5	1.218	1.200	0.000
C6	-1.287	1.345	0.000
H7	1.393	-1.945	0.000
H8	-0.201	-2.699	0.000
H9	0.586	-0.582	1.931
H10	0.586	-0.582	-1.931
H11	-1.090	-0.907	1.469
H12	-1.090	-0.907	-1.469
H13	2.090	0.543	0.000
H14	-2.225	0.787	0.000
H15	1.284	1.839	-0.883
H16	1.284	1.839	0.883
H17	-1.281	1.990	0.882
H18	-1.281	1.990	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1888	1.5603	1.5603	1.5289	1.5235	2.7781	3.1063	2.2713	2.2713	2.2103	2.2103	2.1816	2.1711	2.1719	2.1719	2.1705	2.1705
C2	2.1888		1.5492	1.5492	3.0778	3.4837	1.0891	1.0888	2.2693	2.2693	2.2033	2.2033	2.8901	3.5916	3.8141	3.8141	4.1585	4.1585
C3	1.5603	1.5492		2.1682	2.5604	2.6200	2.2085	2.2621	1.0905	3.0925	1.0906	2.7492	2.7390	2.8292	3.5050	2.9076	2.9644	3.5516
C4	1.5603	1.5492	2.1682		2.5604	2.6200	2.2085	2.2621	3.0925	1.0905	2.7492	1.0906	2.7390	2.8292	2.9076	3.5050	3.5516	2.9644
C5	1.5289	3.0778	2.5604	2.5604		2.5096	3.1500	4.1494	2.7031	2.7031	3.4537	3.4537	1.0914	3.4681	1.0923	1.0923	2.7652	2.7652
C6	1.5235	3.4837	2.6200	2.6200	2.5096		4.2436	4.1871	3.3093	3.3093	2.6961	2.6961	3.4706	1.0914	2.7629	2.7629	1.0928	1.0928
H7	2.7781	1.0891	2.2085	2.2085	3.1500	4.2436		1.7638	2.4978	2.4978	3.0663	3.0663	2.5833	4.5339	3.8876	3.8876	4.8383	4.8383
H8	3.1063	1.0888	2.2621	2.2621	4.1494	4.1871	1.7638		2.9714	2.9714	2.4813	2.4813	3.9693	4.0307	4.8559	4.8559	4.8913	4.8913
H9	2.2713	2.2693	1.0905	3.0925	2.7031	3.3093	2.4978	2.9714		3.8624	1.7688	3.8045	2.6938	3.6749	3.7779	2.7293	3.3463	4.2443
H10	2.2713	2.2693	3.0925	1.0905	2.7031	3.3093	2.4978	2.9714	3.8624		3.8045	1.7688	2.6938	3.6749	2.7293	3.7779	4.2443	3.3463
H11	2.2103	2.2033	1.0906	2.7492	3.4537	2.6961	3.0663	2.4813	1.7688	3.8045		2.9375	3.7909	2.5131	4.3257	3.6773	2.9618	3.7358
H12	2.2103	2.2033	2.7492	1.0906	3.4537	2.6961	3.0663	2.4813	3.8045	1.7688	2.9375		3.7909	2.5131	3.6773	4.3257	3.7358	2.9618
H13	2.1816	2.8901	2.7390	2.7390	1.0914	3.4706	2.5833	3.9693	2.6938	2.6938	3.7909	3.7909		4.3215	1.7638	1.7638	3.7723	3.7723
H14	2.1711	3.5916	2.8292	2.8292	3.4681	1.0914	4.5339	4.0307	3.6749	3.6749	2.5131	2.5131	4.3215		3.7681	3.7681	1.7655	1.7655
H15	2.1719	3.8141	3.5050	2.9076	1.0923	2.7629	3.8876	4.8559	3.7779	2.7293	4.3257	3.6773	1.7638	3.7681		1.7667	3.1170	2.5687
H16	2.1719	3.8141	2.9076	3.5050	1.0923	2.7629	3.8876	4.8559	2.7293	3.7779	3.6773	4.3257	1.7638	3.7681	1.7667		2.5687	3.1170
H17	2.1705	4.1585	2.9644	3.5516	2.7652	1.0928	4.8383	4.8913	3.3463	4.2443	2.9618	3.7358	3.7723	1.7655	3.1170	2.5687		1.7647
H18	2.1705	4.1585	3.5516	2.9644	2.7652	1.0928	4.8383	4.8913	4.2443	3.3463	3.7358	2.9618	3.7723	1.7655	2.5687	3.1170	1.7647

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	89.480	C1	C3	H9	116.810
C1	C3	H11	111.762	C1	C4	C2	89.480
C1	C4	H10	116.810	C1	C4	H12	111.762
C1	C5	H13	111.642	C1	C5	H15	110.810
C1	C5	H16	110.810	C1	C6	H14	111.175
C1	C6	H17	111.046	C1	C6	H18	111.046
C2	C3	H9	117.501	C2	C3	H11	111.990
C2	C4	H10	117.501	C2	C4	H12	111.990
C3	C1	C4	88.024	C3	C1	C5	111.952
C3	C1	C6	116.331	C3	C2	C4	88.816
C3	C2	H7	112.494	C3	C2	H8	116.999
C4	C1	C5	111.952	C4	C1	C6	116.331
C4	C2	H7	112.494	C4	C2	H8	116.999
C5	C1	C6	110.605	H7	C2	H8	108.163
H9	C3	H11	108.378	H10	C4	H12	108.378
H13	C5	H15	107.742	H13	C5	H16	107.742
H14	C6	H17	107.860	H14	C6	H18	107.860
H15	C5	H16	107.941	H17	C6	H18	107.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	2.150
2	C	-0.459
3	C	-0.823
4	C	-0.823
5	C	-1.105
6	C	-1.054
7	H	0.070
8	H	0.272
9	H	0.258
10	H	0.258
11	H	0.122
12	H	0.122
13	H	0.221
14	H	0.215
15	H	0.143
16	H	0.143
17	H	0.144
18	H	0.144

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

	x	y	z	Total
	-0.009	0.023	0.000	0.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.410	0.324	0.000
y	0.324	-41.287	0.000
z	0.000	0.000	-41.051

Traceless
	x	y	z
x	0.759	0.324	0.000
y	0.324	-0.557	0.000
z	0.000	0.000	-0.202

Polar
3z²-r²	-0.404
x²-y²	0.877
xy	0.324
xz	0.000
yz	0.000

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

	x	y	z
x	10.540	-0.189	0.000
y	-0.189	11.635	0.000
z	0.000	0.000	10.509

<r²> (average value of r²) Å²

<r²>	168.962
(<r²>)^1/2	12.999

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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