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	-235.450620
Energy at 298.15K	-235.463932
Nuclear repulsion energy	252.407185

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'	3079	3036	75.64
2	A'	3054	3012	26.96
3	A'	3053	3011	44.55
4	A'	3048	3006	7.00
5	A'	3014	2972	29.07
6	A'	3000	2959	12.79
7	A'	2967	2926	33.66
8	A'	2962	2921	36.06
9	A'	1502	1481	6.07
10	A'	1498	1478	0.57
11	A'	1489	1469	6.70
12	A'	1479	1458	0.09
13	A'	1411	1391	2.61
14	A'	1394	1374	12.03
15	A'	1302	1284	6.68
16	A'	1273	1256	9.21
17	A'	1224	1207	0.91
18	A'	1192	1176	0.36
19	A'	999	986	0.95
20	A'	976	963	0.50
21	A'	946	933	0.82
22	A'	911	899	0.73
23	A'	858	846	0.32
24	A'	705	696	1.94
25	A'	600	591	1.35
26	A'	392	386	0.32
27	A'	345	340	0.07
28	A'	134	133	0.02
29	A"	3059	3016	16.70
30	A"	3049	3007	51.36
31	A"	3042	3000	6.00
32	A"	2995	2954	70.53
33	A"	1503	1483	7.76
34	A"	1483	1462	0.51
35	A"	1474	1453	5.50
36	A"	1261	1243	0.27
37	A"	1242	1225	0.05
38	A"	1213	1197	0.83
39	A"	1164	1148	5.54
40	A"	1077	1062	0.11
41	A"	984	970	0.00
42	A"	938	925	1.90
43	A"	860	848	0.02
44	A"	790	779	0.21
45	A"	384	379	0.25
46	A"	298	293	0.01
47	A"	260	256	0.03
48	A"	221	218	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36049.9 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 35552.4 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
0.16271	0.10097	0.09247

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	-0.091	0.413	0.000
C2	0.331	-1.756	0.000
C3	-0.091	-0.724	1.096
C4	-0.091	-0.724	-1.096
C5	1.229	1.205	0.000
C6	-1.298	1.357	0.000
H7	1.417	-1.948	0.000
H8	-0.191	-2.726	0.000
H9	0.590	-0.583	1.953
H10	0.590	-0.583	-1.953
H11	-1.108	-0.917	1.480
H12	-1.108	-0.917	-1.480
H13	2.104	0.531	0.000
H14	-2.247	0.790	0.000
H15	1.299	1.852	-0.894
H16	1.299	1.852	0.894
H17	-1.291	2.009	0.893
H18	-1.291	2.009	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2100	1.5790	1.5790	1.5391	1.5324	2.8021	3.1409	2.2956	2.2956	2.2351	2.2351	2.1980	2.1886	2.1908	2.1908	2.1877	2.1877
C2	2.2100		1.5634	1.5634	3.0945	3.5136	1.1031	1.1018	2.2923	2.2923	2.2282	2.2282	2.8935	3.6233	3.8408	3.8408	4.1963	4.1963
C3	1.5790	1.5634		2.1913	2.5813	2.6434	2.2304	2.2847	1.1034	3.1265	1.1043	2.7760	2.7552	2.8530	3.5389	2.9332	2.9920	3.5870
C4	1.5790	1.5634	2.1913		2.5813	2.6434	2.2304	2.2847	3.1265	1.1034	2.7760	1.1043	2.7552	2.8530	2.9332	3.5389	3.5870	2.9920
C5	1.5391	3.0945	2.5813	2.5813		2.5317	3.1592	4.1800	2.7241	2.7241	3.4866	3.4866	1.1050	3.5003	1.1057	1.1057	2.7919	2.7919
C6	1.5324	3.5136	2.6434	2.6434	2.5317		4.2778	4.2302	3.3381	3.3381	2.7201	2.7201	3.5012	1.1049	2.7910	2.7910	1.1061	1.1061
H7	2.8021	1.1031	2.2304	2.2304	3.1592	4.2778		1.7870	2.5219	2.5219	3.1032	3.1032	2.5722	4.5743	3.9055	3.9055	4.8783	4.8783
H8	3.1409	1.1018	2.2847	2.2847	4.1800	4.2302	1.7870		3.0022	3.0022	2.5103	2.5103	3.9843	4.0726	4.8964	4.8964	4.9428	4.9428
H9	2.2956	2.2923	1.1034	3.1265	2.7241	3.3381	2.5219	3.0022		3.9052	1.7935	3.8441	2.7104	3.7075	3.8128	2.7480	3.3741	4.2848
H10	2.2956	2.2923	3.1265	1.1034	2.7241	3.3381	2.5219	3.0022	3.9052		3.8441	1.7935	2.7104	3.7075	2.7480	3.8128	4.2848	3.3741
H11	2.2351	2.2282	1.1043	2.7760	3.4866	2.7201	3.1032	2.5103	1.7935	3.8441		2.9603	3.8214	2.5304	4.3700	3.7150	2.9906	3.7725
H12	2.2351	2.2282	2.7760	1.1043	3.4866	2.7201	3.1032	2.5103	3.8441	1.7935	2.9603		3.8214	2.5304	3.7150	4.3700	3.7725	2.9906
H13	2.1980	2.8935	2.7552	2.7552	1.1050	3.5012	2.5722	3.9843	2.7104	2.7104	3.8214	3.8214		4.3585	1.7870	1.7870	3.8094	3.8094
H14	2.1886	3.6233	2.8530	2.8530	3.5003	1.1049	4.5743	4.0726	3.7075	3.7075	2.5304	2.5304	4.3585		3.8076	3.8076	1.7882	1.7882
H15	2.1908	3.8408	3.5389	2.9332	1.1057	2.7910	3.9055	4.8964	3.8128	2.7480	4.3700	3.7150	1.7870	3.8076		1.7889	3.1509	2.5948
H16	2.1908	3.8408	2.9332	3.5389	1.1057	2.7910	3.9055	4.8964	2.7480	3.8128	3.7150	4.3700	1.7870	3.8076	1.7889		2.5948	3.1509
H17	2.1877	4.1963	2.9920	3.5870	2.7919	1.1061	4.8783	4.9428	3.3741	4.2848	2.9906	3.7725	3.8094	1.7882	3.1509	2.5948		1.7863
H18	2.1877	4.1963	3.5870	2.9920	2.7919	1.1061	4.8783	4.9428	4.2848	3.3741	3.7725	2.9906	3.8094	1.7882	2.5948	3.1509	1.7863

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	89.381	C1	C3	H9	116.576
C1	C3	H11	111.582	C1	C4	C2	89.381
C1	C4	H10	116.576	C1	C4	H12	111.582
C1	C5	H13	111.399	C1	C5	H15	110.792
C1	C5	H16	110.792	C1	C6	H14	111.127
C1	C6	H17	110.988	C1	C6	H18	110.988
C2	C3	H9	117.496	C2	C3	H11	112.135
C2	C4	H10	117.496	C2	C4	H12	112.135
C3	C1	C4	87.878	C3	C1	C5	111.750
C3	C1	C6	116.320	C3	C2	C4	88.984
C3	C2	H7	112.384	C3	C2	H8	116.953
C4	C1	C5	111.750	C4	C1	C6	116.320
C4	C2	H7	112.384	C4	C2	H8	116.953
C5	C1	C6	111.023	H7	C2	H8	108.285
H9	C3	H11	108.666	H10	C4	H12	108.666
H13	C5	H15	107.867	H13	C5	H16	107.867
H14	C6	H17	107.949	H14	C6	H18	107.949
H15	C5	H16	107.986	H17	C6	H18	107.693

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.022
2	C	-0.296
3	C	-0.273
4	C	-0.273
5	C	-0.445
6	C	-0.453
7	H	0.149
8	H	0.142
9	H	0.138
10	H	0.138
11	H	0.142
12	H	0.142
13	H	0.145
14	H	0.141
15	H	0.145
16	H	0.145
17	H	0.145
18	H	0.145

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

	x	y	z	Total
	-0.007	0.039	0.000	0.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.434	0.230	0.000
y	0.230	-40.193	0.000
z	0.000	0.000	-40.117

Traceless
	x	y	z
x	0.721	0.230	0.000
y	0.230	-0.417	0.000
z	0.000	0.000	-0.304

Polar
3z²-r²	-0.607
x²-y²	0.759
xy	0.230
xz	0.000
yz	0.000

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

	x	y	z
x	9.028	-0.074	0.000
y	-0.074	9.768	0.000
z	0.000	0.000	8.870

<r²> (average value of r²) Å²

<r²>	170.902
(<r²>)^1/2	13.073

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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)