CCCBDB calculation results Page

using model chemistry: PBEPBE/6-31G*

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 PBEPBE/6-31G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-235.500651
Energy at 298.15K	-235.513907
Nuclear repulsion energy	253.516765

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3020	68.10
2	A'	3047	3003	42.98
3	A'	3044	3001	21.84
4	A'	3035	2992	13.33
5	A'	3009	2966	31.92
6	A'	2992	2950	9.07
7	A'	2970	2927	31.35
8	A'	2965	2922	31.11
9	A'	1490	1469	2.45
10	A'	1484	1463	1.25
11	A'	1474	1452	5.50
12	A'	1460	1439	0.02
13	A'	1394	1374	1.09
14	A'	1377	1358	7.96
15	A'	1292	1273	4.79
16	A'	1274	1256	5.38
17	A'	1208	1190	1.99
18	A'	1181	1164	0.34
19	A'	996	981	0.67
20	A'	971	957	0.64
21	A'	934	921	0.51
22	A'	909	896	0.37
23	A'	854	842	0.22
24	A'	698	688	1.37
25	A'	589	581	1.50
26	A'	387	381	0.38
27	A'	340	335	0.03
28	A'	157	155	0.02
29	A"	3043	3000	41.42
30	A"	3041	2997	18.37
31	A"	3036	2992	7.53
32	A"	2987	2945	73.27
33	A"	1488	1467	6.62
34	A"	1464	1443	0.16
35	A"	1455	1434	2.48
36	A"	1248	1230	0.10
37	A"	1226	1208	0.18
38	A"	1196	1179	0.12
39	A"	1158	1142	3.39
40	A"	1066	1051	0.04
41	A"	966	952	0.02
42	A"	939	926	1.44
43	A"	864	851	0.09
44	A"	774	763	0.33
45	A"	376	370	0.12
46	A"	293	289	0.03
47	A"	261	257	0.01
48	A"	221	217	0.05

Unscaled Zero Point Vibrational Energy (zpe) 35847.6 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 35335.0 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 PBEPBE/6-31G*

A	B	C
0.16435	0.10212	0.09329

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.096	0.407	0.000
C2	0.354	-1.738	0.000
C3	-0.096	-0.723	1.086
C4	-0.096	-0.723	-1.086
C5	1.220	1.196	0.000
C6	-1.297	1.353	0.000
H7	1.446	-1.892	0.000
H8	-0.132	-2.728	0.000
H9	0.562	-0.579	1.961
H10	0.562	-0.579	-1.961
H11	-1.117	-0.935	1.448
H12	-1.117	-0.935	-1.448
H13	2.098	0.525	0.000
H14	-2.248	0.792	0.000
H15	1.293	1.843	-0.893
H16	1.293	1.843	0.893
H17	-1.290	2.007	0.892
H18	-1.290	2.007	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1921	1.5674	1.5674	1.5340	1.5282	2.7685	3.1353	2.2915	2.2915	2.2228	2.2228	2.1971	2.1862	2.1879	2.1879	2.1863	2.1863
C2	2.1921		1.5527	1.5527	3.0589	3.5039	1.1030	1.1024	2.2873	2.2873	2.2151	2.2151	2.8574	3.6289	3.8082	3.8082	4.1859	4.1859
C3	1.5674	1.5527		2.1713	2.5676	2.6325	2.2186	2.2799	1.1044	3.1201	1.1043	2.7399	2.7478	2.8469	3.5255	2.9241	2.9860	3.5762
C4	1.5674	1.5527	2.1713		2.5676	2.6325	2.2186	2.2799	3.1201	1.1044	2.7399	1.1043	2.7478	2.8469	2.9241	3.5255	3.5762	2.9860
C5	1.5340	3.0589	2.5676	2.5676		2.5216	3.0959	4.1498	2.7254	2.7254	3.4783	3.4783	1.1047	3.4916	1.1054	1.1054	2.7849	2.7849
C6	1.5282	3.5039	2.6325	2.6325	2.5216		4.2486	4.2434	3.3213	3.3213	2.7131	2.7131	3.4941	1.1046	2.7826	2.7826	1.1058	1.1058
H7	2.7685	1.1030	2.2186	2.2186	3.0959	4.2486		1.7856	2.5201	2.5201	3.0959	3.0959	2.5036	4.5659	3.8432	3.8432	4.8459	4.8459
H8	3.1353	1.1024	2.2799	2.2799	4.1498	4.2434	1.7856		2.9905	2.9905	2.5066	2.5066	3.9439	4.1064	4.8701	4.8701	4.9549	4.9549
H9	2.2915	2.2873	1.1044	3.1201	2.7254	3.3213	2.5201	2.9905		3.9218	1.7916	3.8166	2.7247	3.6904	3.8138	2.7459	3.3555	4.2726
H10	2.2915	2.2873	3.1201	1.1044	2.7254	3.3213	2.5201	2.9905	3.9218		3.8166	1.7916	2.7247	3.6904	2.7459	3.8138	4.2726	3.3555
H11	2.2228	2.2151	1.1043	2.7399	3.4783	2.7131	3.0959	2.5066	1.7916	3.8166		2.8959	3.8167	2.5208	4.3594	3.7190	2.9983	3.7623
H12	2.2228	2.2151	2.7399	1.1043	3.4783	2.7131	3.0959	2.5066	3.8166	1.7916	2.8959		3.8167	2.5208	3.7190	4.3594	3.7623	2.9983
H13	2.1971	2.8574	2.7478	2.7478	1.1047	3.4941	2.5036	3.9439	2.7247	2.7247	3.8167	3.8167		4.3542	1.7839	1.7839	3.8042	3.8042
H14	2.1862	3.6289	2.8469	2.8469	3.4916	1.1046	4.5659	4.1064	3.6904	3.6904	2.5208	2.5208	4.3542		3.8001	3.8001	1.7857	1.7857
H15	2.1879	3.8082	3.5255	2.9241	1.1054	2.7826	3.8432	4.8701	3.8138	2.7459	4.3594	3.7190	1.7839	3.8001		1.7863	3.1443	2.5885
H16	2.1879	3.8082	2.9241	3.5255	1.1054	2.7826	3.8432	4.8701	2.7459	3.8138	3.7190	4.3594	1.7839	3.8001	1.7863		2.5885	3.1443
H17	2.1863	4.1859	2.9860	3.5762	2.7849	1.1058	4.8459	4.9549	3.3555	4.2726	2.9983	3.7623	3.8042	1.7857	3.1443	2.5885		1.7837
H18	2.1863	4.1859	3.5762	2.9860	2.7849	1.1058	4.8459	4.9549	4.2726	3.3555	3.7623	2.9983	3.8042	1.7857	2.5885	3.1443	1.7837

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	89.266	C1	C3	H9	117.050
C1	C3	H11	111.429	C1	C4	C2	89.266
C1	C4	H10	117.050	C1	C4	H12	111.429
C1	C5	H13	111.713	C1	C5	H15	110.935
C1	C5	H16	110.935	C1	C6	H14	111.248
C1	C6	H17	111.187	C1	C6	H18	111.187
C2	C3	H9	117.836	C2	C3	H11	111.854
C2	C4	H10	117.836	C2	C4	H12	111.854
C3	C1	C4	87.676	C3	C1	C5	111.757
C3	C1	C6	116.500	C3	C2	C4	88.723
C3	C2	H7	112.212	C3	C2	H8	117.327
C4	C1	C5	111.757	C4	C1	C6	116.500
C4	C2	H7	112.212	C4	C2	H8	117.327
C5	C1	C6	110.863	H7	C2	H8	108.129
H9	C3	H11	108.418	H10	C4	H12	108.418
H13	C5	H15	107.640	H13	C5	H16	107.640
H14	C6	H17	107.767	H14	C6	H18	107.767
H15	C5	H16	107.802	H17	C6	H18	107.508

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.107
2	C	-0.309
3	C	-0.300
4	C	-0.300
5	C	-0.493
6	C	-0.496
7	H	0.153
8	H	0.148
9	H	0.144
10	H	0.144
11	H	0.145
12	H	0.145
13	H	0.153
14	H	0.149
15	H	0.153
16	H	0.153
17	H	0.153
18	H	0.153

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

	x	y	z	Total
	-0.007	0.023	0.000	0.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.335	0.285	0.000
y	0.285	-40.114	0.000
z	0.000	0.000	-39.945

Traceless
	x	y	z
x	0.694	0.285	0.000
y	0.285	-0.473	0.000
z	0.000	0.000	-0.221

Polar
3z²-r²	-0.442
x²-y²	0.778
xy	0.285
xz	0.000
yz	0.000

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

	x	y	z
x	9.132	-0.092	0.000
y	-0.092	9.917	0.000
z	0.000	0.000	8.942

<r²> (average value of r²) Å²

<r²>	169.512
(<r²>)^1/2	13.020

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

using model chemistry: PBEPBE/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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