CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-235.807646
Energy at 298.15K	-235.821084
Nuclear repulsion energy	255.047707

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3004	89.10
2	A'	3098	2982	50.73
3	A'	3096	2980	31.38
4	A'	3090	2974	10.74
5	A'	3065	2951	32.70
6	A'	3049	2936	13.81
7	A'	3025	2912	35.55
8	A'	3019	2907	34.52
9	A'	1522	1465	3.30
10	A'	1515	1459	3.18
11	A'	1503	1447	7.33
12	A'	1490	1434	0.20
13	A'	1424	1371	3.04
14	A'	1409	1357	14.20
15	A'	1324	1275	5.09
16	A'	1309	1260	5.79
17	A'	1237	1191	0.70
18	A'	1211	1166	0.47
19	A'	1017	979	0.36
20	A'	993	956	0.95
21	A'	956	920	0.51
22	A'	931	896	0.46
23	A'	874	841	0.19
24	A'	715	688	1.24
25	A'	608	585	1.27
26	A'	395	381	0.37
27	A'	347	334	0.01
28	A'	144	138	0.01
29	A"	3098	2983	21.84
30	A"	3093	2977	54.20
31	A"	3086	2971	7.23
32	A"	3045	2932	88.35
33	A"	1520	1464	9.70
34	A"	1495	1439	0.35
35	A"	1486	1431	6.51
36	A"	1280	1232	0.49
37	A"	1259	1212	0.16
38	A"	1228	1183	0.02
39	A"	1192	1147	3.33
40	A"	1094	1053	0.04
41	A"	992	955	0.01
42	A"	958	922	2.25
43	A"	885	852	0.04
44	A"	793	763	0.21
45	A"	387	373	0.09
46	A"	303	292	0.02
47	A"	272	262	0.01
48	A"	226	218	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36587.6 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 35222.9 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 B3PW91/6-311G*

A	B	C
0.16619	0.10321	0.09435

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.091	0.406	0.000
C2	0.334	-1.735	0.000
C3	-0.091	-0.716	1.081
C4	-0.091	-0.716	-1.081
C5	1.216	1.190	0.000
C6	-1.286	1.345	0.000
H7	1.412	-1.920	0.000
H8	-0.174	-2.702	0.000
H9	0.574	-0.578	1.939
H10	0.574	-0.578	-1.939
H11	-1.100	-0.916	1.457
H12	-1.100	-0.916	-1.457
H13	2.088	0.527	0.000
H14	-2.230	0.790	0.000
H15	1.290	1.832	-0.885
H16	1.290	1.832	0.885
H17	-1.282	1.993	0.884
H18	-1.282	1.993	-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		2.1830	1.5584	1.5584	1.5247	1.5194	2.7695	3.1092	2.2738	2.2738	2.2110	2.2110	2.1824	2.1728	2.1737	2.1737	2.1718	2.1718
C2	2.1830		1.5450	1.5450	3.0551	3.4800	1.0932	1.0926	2.2706	2.2706	2.2024	2.2024	2.8620	3.5987	3.7973	3.7973	4.1581	4.1581
C3	1.5584	1.5450		2.1618	2.5523	2.6161	2.2083	2.2621	1.0944	3.0953	1.0945	2.7383	2.7319	2.8304	3.5026	2.9056	2.9659	3.5522
C4	1.5584	1.5450	2.1618		2.5523	2.6161	2.2083	2.2621	3.0953	1.0944	2.7383	1.0945	2.7319	2.8304	2.9056	3.5026	3.5522	2.9659
C5	1.5247	3.0551	2.5523	2.5523		2.5075	3.1162	4.1330	2.7015	2.7015	3.4531	3.4531	1.0949	3.4696	1.0956	1.0956	2.7692	2.7692
C6	1.5194	3.4800	2.6161	2.6161	2.5075		4.2352	4.1965	3.3037	3.3037	2.6961	2.6961	3.4716	1.0948	2.7676	2.7676	1.0960	1.0960
H7	2.7695	1.0932	2.2083	2.2083	3.1162	4.2352		1.7684	2.5027	2.5027	3.0723	3.0723	2.5387	4.5394	3.8568	3.8568	4.8320	4.8320
H8	3.1092	1.0926	2.2621	2.2621	4.1330	4.1965	1.7684		2.9717	2.9717	2.4837	2.4837	3.9425	4.0520	4.8461	4.8461	4.9039	4.9039
H9	2.2738	2.2706	1.0944	3.0953	2.7015	3.3037	2.5027	2.9717		3.8779	1.7739	3.8011	2.6968	3.6730	3.7808	2.7262	3.3415	4.2450
H10	2.2738	2.2706	3.0953	1.0944	2.7015	3.3037	2.5027	2.9717	3.8779		3.8011	1.7739	2.6968	3.6730	2.7262	3.7808	4.2450	3.3415
H11	2.2110	2.2024	1.0945	2.7383	3.4531	2.6961	3.0723	2.4837	1.7739	3.8011		2.9144	3.7902	2.5122	4.3301	3.6867	2.9704	3.7383
H12	2.2110	2.2024	2.7383	1.0945	3.4531	2.6961	3.0723	2.4837	3.8011	1.7739	2.9144		3.7902	2.5122	3.6867	4.3301	3.7383	2.9704
H13	2.1824	2.8620	2.7319	2.7319	1.0949	3.4716	2.5387	3.9425	2.6968	2.6968	3.7902	3.7902		4.3257	1.7668	1.7668	3.7796	3.7796
H14	2.1728	3.5987	2.8304	2.8304	3.4696	1.0948	4.5394	4.0520	3.6730	3.6730	2.5122	2.5122	4.3257		3.7766	3.7766	1.7682	1.7682
H15	2.1737	3.7973	3.5026	2.9056	1.0956	2.7676	3.8568	4.8461	3.7808	2.7262	4.3301	3.6867	1.7668	3.7766		1.7697	3.1261	2.5776
H16	2.1737	3.7973	2.9056	3.5026	1.0956	2.7676	3.8568	4.8461	2.7262	3.7808	3.6867	4.3301	1.7668	3.7766	1.7697		2.5776	3.1261
H17	2.1718	4.1581	2.9659	3.5522	2.7692	1.0960	4.8320	4.9039	3.3415	4.2450	2.9704	3.7383	3.7796	1.7682	3.1261	2.5776		1.7677
H18	2.1718	4.1581	3.5522	2.9659	2.7692	1.0960	4.8320	4.9039	4.2450	3.3415	3.7383	2.9704	3.7796	1.7682	2.5776	3.1261	1.7677

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	89.404	C1	C3	H9	116.902
C1	C3	H11	111.707	C1	C4	C2	89.404
C1	C4	H10	116.902	C1	C4	H12	111.707
C1	C5	H13	111.788	C1	C5	H15	111.046
C1	C5	H16	111.046	C1	C6	H14	111.406
C1	C6	H17	111.242	C1	C6	H18	111.242
C2	C3	H9	117.679	C2	C3	H11	111.974
C2	C4	H10	117.679	C2	C4	H12	111.974
C3	C1	C4	87.830	C3	C1	C5	111.742
C3	C1	C6	116.416	C3	C2	C4	88.795
C3	C2	H7	112.533	C3	C2	H8	117.071
C4	C1	C5	111.742	C4	C1	C6	116.416
C4	C2	H7	112.533	C4	C2	H8	117.071
C5	C1	C6	110.915	H7	C2	H8	108.002
H9	C3	H11	108.264	H10	C4	H12	108.264
H13	C5	H15	107.520	H13	C5	H16	107.520
H14	C6	H17	107.632	H14	C6	H18	107.632
H15	C5	H16	107.726	H17	C6	H18	107.492

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	C	-0.440
3	C	-0.404
4	C	-0.404
5	C	-0.632
6	C	-0.627
7	H	0.221
8	H	0.217
9	H	0.215
10	H	0.215
11	H	0.217
12	H	0.217
13	H	0.221
14	H	0.212
15	H	0.219
16	H	0.219
17	H	0.218
18	H	0.218

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

	x	y	z	Total
	-0.017	0.028	0.000	0.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.744	0.365	0.000
y	0.365	-40.705	0.000
z	0.000	0.000	-40.435

Traceless
	x	y	z
x	0.826	0.365	0.000
y	0.365	-0.615	0.000
z	0.000	0.000	-0.211

Polar
3z²-r²	-0.421
x²-y²	0.961
xy	0.365
xz	0.000
yz	0.000

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

	x	y	z
x	9.519	-0.138	0.000
y	-0.138	10.432	0.000
z	0.000	0.000	9.445

<r²> (average value of r²) Å²

<r²>	168.204
(<r²>)^1/2	12.969

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

using model chemistry: B3PW91/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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