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	-235.893698
Energy at 298.15K	-235.907127
Nuclear repulsion energy	254.252927

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'	3106	3002	99.88
2	A'	3082	2978	51.26
3	A'	3080	2976	43.62
4	A'	3075	2971	9.62
5	A'	3055	2952	28.32
6	A'	3041	2939	15.58
7	A'	3018	2916	37.23
8	A'	3012	2910	33.18
9	A'	1528	1477	2.77
10	A'	1520	1469	3.04
11	A'	1509	1458	6.67
12	A'	1498	1448	0.11
13	A'	1433	1384	2.23
14	A'	1416	1368	10.94
15	A'	1321	1277	4.99
16	A'	1303	1259	4.81
17	A'	1237	1195	1.39
18	A'	1213	1172	0.50
19	A'	1009	975	0.32
20	A'	988	955	0.44
21	A'	954	922	0.35
22	A'	920	889	0.28
23	A'	871	842	0.19
24	A'	714	690	1.09
25	A'	609	589	0.92
26	A'	400	386	0.40
27	A'	352	340	0.00
28	A'	136	132	0.00
29	A"	3085	2981	18.82
30	A"	3076	2973	64.99
31	A"	3068	2965	7.48
32	A"	3037	2934	91.91
33	A"	1526	1475	8.71
34	A"	1502	1452	0.38
35	A"	1495	1445	5.26
36	A"	1281	1238	0.34
37	A"	1262	1219	0.14
38	A"	1230	1189	0.00
39	A"	1190	1149	2.80
40	A"	1096	1059	0.03
41	A"	997	963	0.00
42	A"	942	910	1.92
43	A"	876	847	0.01
44	A"	796	769	0.15
45	A"	390	377	0.05
46	A"	305	294	0.01
47	A"	270	261	0.00
48	A"	226	218	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36522.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35292.0 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/6-311G*

A	B	C
0.16513	0.10233	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	0.324	-1.746	0.000
C3	-0.089	-0.719	1.086
C4	-0.089	-0.719	-1.086
C5	1.221	1.199	0.000
C6	-1.289	1.349	0.000
H7	1.399	-1.946	0.000
H8	-0.198	-2.705	0.000
H9	0.586	-0.583	1.936
H10	0.586	-0.583	-1.936
H11	-1.094	-0.911	1.474
H12	-1.094	-0.911	-1.474
H13	2.095	0.540	0.000
H14	-2.232	0.794	0.000
H15	1.293	1.841	-0.884
H16	1.293	1.841	0.884
H17	-1.285	1.996	0.884
H18	-1.285	1.996	-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		2.1932	1.5648	1.5648	1.5307	1.5248	2.7843	3.1148	2.2775	2.2775	2.2180	2.2180	2.1880	2.1778	2.1784	2.1784	2.1761	2.1761
C2	2.1932		1.5514	1.5514	3.0787	3.4901	1.0925	1.0920	2.2736	2.2736	2.2091	2.2091	2.8916	3.6040	3.8193	3.8193	4.1688	4.1688
C3	1.5648	1.5514		2.1725	2.5640	2.6255	2.2133	2.2668	1.0938	3.0999	1.0938	2.7566	2.7448	2.8392	3.5134	2.9157	2.9738	3.5612
C4	1.5648	1.5514	2.1725		2.5640	2.6255	2.2133	2.2668	3.0999	1.0938	2.7566	1.0938	2.7448	2.8392	2.9157	3.5134	3.5612	2.9738
C5	1.5307	3.0787	2.5640	2.5640		2.5147	3.1499	4.1541	2.7074	2.7074	3.4616	3.4616	1.0943	3.4772	1.0952	1.0952	2.7747	2.7747
C6	1.5248	3.4901	2.6255	2.6255	2.5147		4.2516	4.1981	3.3162	3.3162	2.7046	2.7046	3.4792	1.0943	2.7730	2.7730	1.0957	1.0957
H7	2.7843	1.0925	2.2133	2.2133	3.1499	4.2516		1.7676	2.5032	2.5032	3.0747	3.0747	2.5816	4.5485	3.8902	3.8902	4.8502	4.8502
H8	3.1148	1.0920	2.2668	2.2668	4.1541	4.1981	1.7676		2.9774	2.9774	2.4887	2.4887	3.9734	4.0476	4.8653	4.8653	4.9060	4.9060
H9	2.2775	2.2736	1.0938	3.0999	2.7074	3.3162	2.5032	2.9774		3.8725	1.7727	3.8151	2.6998	3.6862	3.7860	2.7356	3.3563	4.2554
H10	2.2775	2.2736	3.0999	1.0938	2.7074	3.3162	2.5032	2.9774	3.8725		3.8151	1.7727	2.6998	3.6862	2.7356	3.7860	4.2554	3.3563
H11	2.2180	2.2091	1.0938	2.7566	3.4616	2.7046	3.0747	2.4887	1.7727	3.8151		2.9471	3.8006	2.5247	4.3391	3.6898	2.9728	3.7478
H12	2.2180	2.2091	2.7566	1.0938	3.4616	2.7046	3.0747	2.4887	3.8151	1.7727	2.9471		3.8006	2.5247	3.6898	4.3391	3.7478	2.9728
H13	2.1880	2.8916	2.7448	2.7448	1.0943	3.4792	2.5816	3.9734	2.6998	2.6998	3.8006	3.8006		4.3347	1.7658	1.7658	3.7851	3.7851
H14	2.1778	3.6040	2.8392	2.8392	3.4772	1.0943	4.5485	4.0476	3.6862	3.6862	2.5247	2.5247	4.3347		3.7820	3.7820	1.7674	1.7674
H15	2.1784	3.8193	3.5134	2.9157	1.0952	2.7730	3.8902	4.8653	3.7860	2.7356	4.3391	3.6898	1.7658	3.7820		1.7689	3.1297	2.5825
H16	2.1784	3.8193	2.9157	3.5134	1.0952	2.7730	3.8902	4.8653	2.7356	3.7860	3.6898	4.3391	1.7658	3.7820	1.7689		2.5825	3.1297
H17	2.1761	4.1688	2.9738	3.5612	2.7747	1.0957	4.8502	4.9060	3.3563	4.2554	2.9728	3.7478	3.7851	1.7674	3.1297	2.5825		1.7672
H18	2.1761	4.1688	3.5612	2.9738	2.7747	1.0957	4.8502	4.9060	4.2554	3.3563	3.7478	2.9728	3.7851	1.7674	2.5825	3.1297	1.7672

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	89.468	C1	C3	H9	116.779
C1	C3	H11	111.864	C1	C4	C2	89.468
C1	C4	H10	116.779	C1	C4	H12	111.864
C1	C5	H13	111.848	C1	C5	H15	111.028
C1	C5	H16	111.028	C1	C6	H14	111.444
C1	C6	H17	111.230	C1	C6	H18	111.230
C2	C3	H9	117.489	C2	C3	H11	112.101
C2	C4	H10	117.489	C2	C4	H12	112.101
C3	C1	C4	87.924	C3	C1	C5	111.846
C3	C1	C6	116.368	C3	C2	C4	88.883
C3	C2	H7	112.526	C3	C2	H8	117.020
C4	C1	C5	111.846	C4	C1	C6	116.368
C4	C2	H7	112.526	C4	C2	H8	117.020
C5	C1	C6	110.772	H7	C2	H8	108.033
H9	C3	H11	108.257	H10	C4	H12	108.257
H13	C5	H15	107.512	H13	C5	H16	107.512
H14	C6	H17	107.620	H14	C6	H18	107.620
H15	C5	H16	107.718	H17	C6	H18	107.501

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.038
2	C	-0.411
3	C	-0.390
4	C	-0.390
5	C	-0.602
6	C	-0.596
7	H	0.205
8	H	0.203
9	H	0.201
10	H	0.201
11	H	0.201
12	H	0.201
13	H	0.205
14	H	0.198
15	H	0.204
16	H	0.204
17	H	0.202
18	H	0.202

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

	x	y	z	Total
	-0.013	0.018	0.000	0.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.315	0.347	0.000
y	0.347	-41.265	0.000
z	0.000	0.000	-40.974

Traceless
	x	y	z
x	0.804	0.347	0.000
y	0.347	-0.620	0.000
z	0.000	0.000	-0.185

Polar
3z²-r²	-0.369
x²-y²	0.950
xy	0.347
xz	0.000
yz	0.000

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

	x	y	z
x	9.585	-0.128	0.000
y	-0.128	10.506	0.000
z	0.000	0.000	9.516

<r²> (average value of r²) Å²

<r²>	169.566
(<r²>)^1/2	13.022

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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)