CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-311G**

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 mPW1PW91/6-311G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-235.852212
Energy at 298.15K	-235.865689
Nuclear repulsion energy	255.532077

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3003	73.35
2	A'	3117	2982	43.63
3	A'	3115	2980	29.70
4	A'	3110	2975	8.65
5	A'	3083	2949	31.87
6	A'	3066	2933	10.28
7	A'	3039	2907	31.59
8	A'	3034	2903	30.55
9	A'	1514	1448	2.86
10	A'	1505	1440	2.95
11	A'	1493	1429	6.68
12	A'	1480	1416	0.11
13	A'	1416	1355	3.30
14	A'	1403	1342	14.70
15	A'	1326	1268	6.31
16	A'	1313	1256	4.82
17	A'	1239	1185	0.57
18	A'	1210	1157	0.46
19	A'	1020	976	0.38
20	A'	995	952	1.09
21	A'	956	914	0.51
22	A'	934	893	0.45
23	A'	877	839	0.19
24	A'	716	685	1.22
25	A'	609	583	1.39
26	A'	395	378	0.34
27	A'	347	332	0.01
28	A'	153	146	0.00
29	A"	3117	2982	19.01
30	A"	3111	2976	46.38
31	A"	3105	2971	7.60
32	A"	3062	2929	76.57
33	A"	1508	1443	8.50
34	A"	1484	1420	0.52
35	A"	1477	1413	6.34
36	A"	1281	1226	0.40
37	A"	1258	1204	0.33
38	A"	1229	1175	0.06
39	A"	1192	1141	3.27
40	A"	1091	1043	0.04
41	A"	988	945	0.02
42	A"	962	920	2.18
43	A"	889	851	0.07
44	A"	790	756	0.19
45	A"	387	370	0.08
46	A"	302	289	0.01
47	A"	269	258	0.01
48	A"	226	216	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36665.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35078.1 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 mPW1PW91/6-311G**

A	B	C
0.16677	0.10369	0.09472

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.094	0.405	0.000
C2	0.345	-1.728	0.000
C3	-0.094	-0.716	1.079
C4	-0.094	-0.716	-1.079
C5	1.214	1.186	0.000
C6	-1.287	1.343	0.000
H7	1.424	-1.893	0.000
H8	-0.148	-2.701	0.000
H9	0.562	-0.574	1.940
H10	0.562	-0.574	-1.940
H11	-1.104	-0.921	1.441
H12	-1.104	-0.921	-1.441
H13	2.080	0.519	0.000
H14	-2.227	0.786	0.000
H15	1.285	1.826	-0.885
H16	1.285	1.826	0.885
H17	-1.279	1.989	0.884
H18	-1.279	1.989	-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		2.1775	1.5554	1.5554	1.5232	1.5177	2.7536	3.1061	2.2703	2.2703	2.2039	2.2039	2.1773	2.1673	2.1687	2.1687	2.1669	2.1669
C2	2.1775		1.5428	1.5428	3.0407	3.4776	1.0915	1.0906	2.2681	2.2681	2.1972	2.1972	2.8395	3.5967	3.7809	3.7809	4.1515	4.1515
C3	1.5554	1.5428		2.1571	2.5475	2.6125	2.2026	2.2597	1.0925	3.0927	1.0928	2.7227	2.7232	2.8232	3.4950	2.8980	2.9596	3.5456
C4	1.5554	1.5428	2.1571		2.5475	2.6125	2.2026	2.2597	3.0927	1.0925	2.7227	1.0928	2.7232	2.8232	2.8980	3.4950	3.5456	2.9596
C5	1.5232	3.0407	2.5475	2.5475		2.5056	3.0858	4.1184	2.6994	2.6994	3.4482	3.4482	1.0933	3.4644	1.0941	1.0941	2.7644	2.7644
C6	1.5177	3.4776	2.6125	2.6125	2.5056		4.2211	4.2010	3.2954	3.2954	2.6905	2.6905	3.4666	1.0932	2.7626	2.7626	1.0945	1.0945
H7	2.7536	1.0915	2.2026	2.2026	3.0858	4.2211		1.7676	2.4993	2.4993	3.0677	3.0677	2.4998	4.5284	3.8246	3.8246	4.8120	4.8120
H8	3.1061	1.0906	2.2597	2.2597	4.1184	4.2010	1.7676		2.9654	2.9654	2.4814	2.4814	3.9161	4.0594	4.8297	4.8297	4.9044	4.9044
H9	2.2703	2.2681	1.0925	3.0927	2.6994	3.2954	2.4993	2.9654		3.8809	1.7738	3.7861	2.6953	3.6603	3.7765	2.7194	3.3284	4.2351
H10	2.2703	2.2681	3.0927	1.0925	2.6994	3.2954	2.4993	2.9654	3.8809		3.7861	1.7738	2.6953	3.6603	2.7194	3.7765	4.2351	3.3284
H11	2.2039	2.1972	1.0928	2.7227	3.4482	2.6905	3.0677	2.4814	1.7738	3.7861		2.8830	3.7806	2.5009	4.3204	3.6830	2.9685	3.7291
H12	2.2039	2.1972	2.7227	1.0928	3.4482	2.6905	3.0677	2.4814	3.7861	1.7738	2.8830		3.7806	2.5009	3.6830	4.3204	3.7291	2.9685
H13	2.1773	2.8395	2.7232	2.7232	1.0933	3.4666	2.4998	3.9161	2.6953	2.6953	3.7806	3.7806		4.3160	1.7667	1.7667	3.7721	3.7721
H14	2.1673	3.5967	2.8232	2.8232	3.4644	1.0932	4.5284	4.0594	3.6603	3.6603	2.5009	2.5009	4.3160		3.7688	3.7688	1.7682	1.7682
H15	2.1687	3.7809	3.4950	2.8980	1.0941	2.7626	3.8246	4.8297	3.7765	2.7194	4.3204	3.6830	1.7667	3.7688		1.7694	3.1196	2.5700
H16	2.1687	3.7809	2.8980	3.4950	1.0941	2.7626	3.8246	4.8297	2.7194	3.7765	3.6830	4.3204	1.7667	3.7688	1.7694		2.5700	3.1196
H17	2.1669	4.1515	2.9596	3.5456	2.7644	1.0945	4.8120	4.9044	3.3284	4.2351	2.9685	3.7291	3.7721	1.7682	3.1196	2.5700		1.7671
H18	2.1669	4.1515	3.5456	2.9596	2.7644	1.0945	4.8120	4.9044	4.2351	3.3284	3.7291	2.9685	3.7721	1.7682	2.5700	3.1196	1.7671

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	89.311	C1	C3	H9	116.971
C1	C3	H11	111.458	C1	C4	C2	89.311
C1	C4	H10	116.971	C1	C4	H12	111.458
C1	C5	H13	111.583	C1	C5	H15	110.854
C1	C5	H16	110.854	C1	C6	H14	111.179
C1	C6	H17	111.067	C1	C6	H18	111.067
C2	C3	H9	117.768	C2	C3	H11	111.812
C2	C4	H10	117.768	C2	C4	H12	111.812
C3	C1	C4	87.805	C3	C1	C5	111.681
C3	C1	C6	116.449	C3	C2	C4	88.705
C3	C2	H7	112.340	C3	C2	H8	117.167
C4	C1	C5	111.681	C4	C1	C6	116.449
C4	C2	H7	112.340	C4	C2	H8	117.167
C5	C1	C6	110.973	H7	C2	H8	108.206
H9	C3	H11	108.516	H10	C4	H12	108.516
H13	C5	H15	107.735	H13	C5	H16	107.735
H14	C6	H17	107.857	H14	C6	H18	107.857
H15	C5	H16	107.923	H17	C6	H18	107.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.347
2	C	-0.246
3	C	-0.170
4	C	-0.170
5	C	-0.254
6	C	-0.251
7	H	0.128
8	H	0.122
9	H	0.121
10	H	0.121
11	H	0.122
12	H	0.122
13	H	0.114
14	H	0.111
15	H	0.120
16	H	0.120
17	H	0.118
18	H	0.118

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

	x	y	z	Total
	-0.016	0.038	0.000	0.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.663	0.338	0.000
y	0.338	-40.515	0.000
z	0.000	0.000	-40.340

Traceless
	x	y	z
x	0.765	0.338	0.000
y	0.338	-0.513	0.000
z	0.000	0.000	-0.251

Polar
3z²-r²	-0.502
x²-y²	0.852
xy	0.338
xz	0.000
yz	0.000

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

	x	y	z
x	9.602	-0.138	0.000
y	-0.138	10.505	0.000
z	0.000	0.000	9.492

<r²> (average value of r²) Å²

<r²>	167.504
(<r²>)^1/2	12.942

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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