CCCBDB calculation results Page

using model chemistry: B3LYP/SDD

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/SDD

Rotational Constants (cm^-1) from geometry optimized at B3LYP/SDD
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-235.806816
Energy at 298.15K	-235.820132
Nuclear repulsion energy	252.379686

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3030	110.72
2	A'	3120	2999	28.13
3	A'	3115	2994	69.76
4	A'	3108	2988	9.49
5	A'	3080	2961	34.02
6	A'	3062	2944	19.90
7	A'	3024	2907	36.61
8	A'	3018	2901	39.51
9	A'	1528	1469	5.30
10	A'	1522	1463	3.85
11	A'	1512	1454	9.23
12	A'	1504	1446	0.62
13	A'	1438	1382	6.65
14	A'	1423	1368	19.82
15	A'	1324	1273	10.53
16	A'	1311	1260	11.91
17	A'	1246	1198	0.47
18	A'	1215	1168	0.61
19	A'	1012	973	1.01
20	A'	986	948	0.90
21	A'	959	922	1.86
22	A'	930	894	1.41
23	A'	865	831	0.88
24	A'	723	695	4.05
25	A'	613	590	1.28
26	A'	397	382	0.15
27	A'	345	332	0.07
28	A'	108	104	0.01
29	A"	3126	3005	15.53
30	A"	3110	2990	79.39
31	A"	3102	2982	6.86
32	A"	3059	2941	92.42
33	A"	1529	1470	10.79
34	A"	1509	1451	0.70
35	A"	1502	1444	11.65
36	A"	1291	1241	0.62
37	A"	1269	1220	0.00
38	A"	1238	1190	3.20
39	A"	1196	1149	7.93
40	A"	1093	1050	0.04
41	A"	996	958	0.00
42	A"	958	921	3.70
43	A"	880	846	0.01
44	A"	806	775	0.13
45	A"	389	374	0.48
46	A"	302	290	0.01
47	A"	255	246	0.07
48	A"	208	200	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36729.2 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 35307.8 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/SDD

A	B	C
0.16237	0.10063	0.09223

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	0.413	0.000
C2	0.292	-1.773	0.000
C3	-0.079	-0.719	1.099
C4	-0.079	-0.719	-1.099
C5	1.234	1.221	0.000
C6	-1.297	1.349	0.000
H7	1.358	-2.027	0.000
H8	-0.286	-2.702	0.000
H9	0.632	-0.594	1.923
H10	0.632	-0.594	-1.923
H11	-1.077	-0.890	1.521
H12	-1.077	-0.890	-1.521
H13	2.112	0.561	0.000
H14	-2.237	0.780	0.000
H15	1.298	1.865	-0.889
H16	1.298	1.865	0.889
H17	-1.297	1.998	0.888
H18	-1.297	1.998	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2164	1.5775	1.5775	1.5419	1.5367	2.8316	3.1215	2.2844	2.2844	2.2373	2.2373	2.1959	2.1885	2.1895	2.1895	2.1875	2.1875
C2	2.2164		1.5667	1.5667	3.1384	3.5030	1.0958	1.0945	2.2815	2.2815	2.2288	2.2288	2.9593	3.5928	3.8769	3.8769	4.1868	4.1868
C3	1.5775	1.5667		2.1977	2.5877	2.6401	2.2323	2.2764	1.0963	3.1074	1.0972	2.8087	2.7652	2.8477	3.5389	2.9351	2.9850	3.5796
C4	1.5775	1.5667	2.1977		2.5877	2.6401	2.2323	2.2764	3.1074	1.0963	2.8087	1.0972	2.7652	2.8477	2.9351	3.5389	3.5796	2.9850
C5	1.5419	3.1384	2.5877	2.5877		2.5343	3.2509	4.2073	2.7121	2.7121	3.4800	3.4800	1.0985	3.4983	1.0994	1.0994	2.7922	2.7922
C6	1.5367	3.5030	2.6401	2.6401	2.5343		4.2954	4.1756	3.3464	3.3464	2.7156	2.7156	3.4991	1.0984	2.7911	2.7911	1.0998	1.0998
H7	2.8316	1.0958	2.2323	2.2323	3.2509	4.2954		1.7768	2.5062	2.5062	3.0882	3.0882	2.6960	4.5606	3.9926	3.9926	4.9029	4.9029
H8	3.1215	1.0945	2.2764	2.2764	4.2073	4.1756	1.7768		2.9979	2.9979	2.4949	2.4949	4.0493	3.9911	4.9145	4.9145	4.8888	4.8888
H9	2.2844	2.2815	1.0963	3.1074	2.7121	3.3464	2.5062	2.9979		3.8469	1.7812	3.8567	2.6874	3.7171	3.7943	2.7487	3.3927	4.2830
H10	2.2844	2.2815	3.1074	1.0963	2.7121	3.3464	2.5062	2.9979	3.8469		3.8567	1.7812	2.6874	3.7171	2.7487	3.7943	4.2830	3.3927
H11	2.2373	2.2288	1.0972	2.8087	3.4800	2.7156	3.0882	2.4949	1.7812	3.8567		3.0419	3.8195	2.5385	4.3629	3.6912	2.9642	3.7669
H12	2.2373	2.2288	2.8087	1.0972	3.4800	2.7156	3.0882	2.4949	3.8567	1.7812	3.0419		3.8195	2.5385	3.6912	4.3629	3.7669	2.9642
H13	2.1959	2.9593	2.7652	2.7652	1.0985	3.4991	2.6960	4.0493	2.6874	2.6874	3.8195	3.8195		4.3539	1.7755	1.7755	3.8043	3.8043
H14	2.1885	3.5928	2.8477	2.8477	3.4983	1.0984	4.5606	3.9911	3.7171	3.7171	2.5385	2.5385	4.3539		3.8024	3.8024	1.7764	1.7764
H15	2.1895	3.8769	3.5389	2.9351	1.0994	2.7911	3.9926	4.9145	3.7943	2.7487	4.3629	3.6912	1.7755	3.8024		1.7785	3.1478	2.5980
H16	2.1895	3.8769	2.9351	3.5389	1.0994	2.7911	3.9926	4.9145	2.7487	3.7943	3.6912	4.3629	1.7755	3.8024	1.7785		2.5980	3.1478
H17	2.1875	4.1868	2.9850	3.5796	2.7922	1.0998	4.9029	4.8888	3.3927	4.2830	2.9642	3.7669	3.8043	1.7764	3.1478	2.5980		1.7764
H18	2.1875	4.1868	3.5796	2.9850	2.7922	1.0998	4.9029	4.8888	4.2830	3.3927	3.7669	2.9642	3.8043	1.7764	2.5980	3.1478	1.7764

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	89.647	C1	C3	H9	116.221
C1	C3	H11	112.300	C1	C4	C2	89.647
C1	C4	H10	116.221	C1	C4	H12	112.300
C1	C5	H13	111.434	C1	C5	H15	110.877
C1	C5	H16	110.877	C1	C6	H14	111.220
C1	C6	H17	111.047	C1	C6	H18	111.047
C2	C3	H9	116.796	C2	C3	H11	112.387
C2	C4	H10	116.796	C2	C4	H12	112.387
C3	C1	C4	88.305	C3	C1	C5	112.103
C3	C1	C6	115.932	C3	C2	C4	89.073
C3	C2	H7	112.746	C3	C2	H8	116.483
C4	C1	C5	112.103	C4	C1	C6	115.932
C4	C2	H7	112.746	C4	C2	H8	116.483
C5	C1	C6	110.818	H7	C2	H8	108.424
H9	C3	H11	108.593	H10	C4	H12	108.593
H13	C5	H15	107.769	H13	C5	H16	107.769
H14	C6	H17	107.824	H14	C6	H18	107.824
H15	C5	H16	107.963	H17	C6	H18	107.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	0.471
2	C	-0.415
3	C	-0.502
4	C	-0.502
5	C	-0.718
6	C	-0.718
7	H	0.196
8	H	0.210
9	H	0.204
10	H	0.204
11	H	0.198
12	H	0.198
13	H	0.203
14	H	0.197
15	H	0.194
16	H	0.194
17	H	0.192
18	H	0.192

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

	x	y	z	Total
	-0.013	0.057	0.000	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.160	0.313	0.000
y	0.313	-40.117	0.000
z	0.000	0.000	-39.879

Traceless
	x	y	z
x	0.837	0.313	0.000
y	0.313	-0.597	0.000
z	0.000	0.000	-0.240

Polar
3z²-r²	-0.480
x²-y²	0.956
xy	0.313
xz	0.000
yz	0.000

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

	x	y	z
x	8.662	-0.160	0.000
y	-0.160	9.688	0.000
z	0.000	0.000	8.743

<r²> (average value of r²) Å²

<r²>	171.086
(<r²>)^1/2	13.080

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

using model chemistry: B3LYP/SDD

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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