CCCBDB calculation results Page

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

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

Geometric Data calculated at B3LYP/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-235.931333
Energy at 298.15K	-235.944773
Nuclear repulsion energy	254.820369

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3001	77.33
2	A'	3079	2977	29.30
3	A'	3079	2976	51.39
4	A'	3074	2971	8.34
5	A'	3056	2954	28.10
6	A'	3042	2940	10.80
7	A'	3015	2914	34.24
8	A'	3009	2909	29.71
9	A'	1513	1463	1.99
10	A'	1504	1454	2.52
11	A'	1494	1444	5.04
12	A'	1485	1435	0.11
13	A'	1421	1374	1.88
14	A'	1404	1357	9.11
15	A'	1314	1270	5.21
16	A'	1296	1253	4.44
17	A'	1233	1192	1.92
18	A'	1208	1168	0.56
19	A'	1006	972	0.26
20	A'	984	951	0.45
21	A'	950	918	0.24
22	A'	915	885	0.17
23	A'	868	839	0.10
24	A'	710	687	1.02
25	A'	607	587	0.89
26	A'	399	386	0.34
27	A'	350	338	0.00
28	A'	136	132	0.00
29	A"	3084	2981	13.22
30	A"	3072	2970	53.33
31	A"	3065	2962	8.46
32	A"	3038	2936	82.29
33	A"	1508	1458	6.85
34	A"	1486	1437	0.73
35	A"	1482	1433	4.00
36	A"	1279	1236	0.13
37	A"	1259	1217	0.24
38	A"	1227	1186	0.01
39	A"	1185	1145	2.24
40	A"	1090	1054	0.03
41	A"	991	958	0.00
42	A"	936	905	1.56
43	A"	873	843	0.01
44	A"	792	766	0.09
45	A"	390	377	0.03
46	A"	303	293	0.01
47	A"	266	257	0.00
48	A"	226	218	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36404.1 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 35188.2 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/cc-pVTZ

A	B	C
0.16587	0.10278	0.09404

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.407	0.000
C2	0.327	-1.742	0.000
C3	-0.089	-0.717	1.084
C4	-0.089	-0.717	-1.084
C5	1.218	1.198	0.000
C6	-1.288	1.344	0.000
H7	1.399	-1.936	0.000
H8	-0.191	-2.700	0.000
H9	0.583	-0.582	1.932
H10	0.583	-0.582	-1.932
H11	-1.092	-0.911	1.465
H12	-1.092	-0.911	-1.465
H13	2.088	0.540	0.000
H14	-2.227	0.787	0.000
H15	1.285	1.838	-0.883
H16	1.285	1.838	0.883
H17	-1.283	1.990	0.882
H18	-1.283	1.990	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1888	1.5616	1.5616	1.5279	1.5221	2.7753	3.1079	2.2720	2.2720	2.2114	2.2114	2.1814	2.1714	2.1720	2.1720	2.1701	2.1701
C2	2.1888		1.5486	1.5486	3.0724	3.4837	1.0893	1.0888	2.2685	2.2685	2.2030	2.2030	2.8824	3.5947	3.8100	3.8100	4.1592	4.1592
C3	1.5616	1.5486		2.1678	2.5599	2.6198	2.2078	2.2614	1.0906	3.0931	1.0907	2.7464	2.7379	2.8300	3.5056	2.9087	2.9658	3.5524
C4	1.5616	1.5486	2.1678		2.5599	2.6198	2.2078	2.2614	3.0931	1.0906	2.7464	1.0907	2.7379	2.8300	2.9087	3.5056	3.5524	2.9658
C5	1.5279	3.0724	2.5599	2.5599		2.5100	3.1395	4.1448	2.7031	2.7031	3.4544	3.4544	1.0916	3.4690	1.0926	1.0926	2.7670	2.7670
C6	1.5221	3.4837	2.6198	2.6198	2.5100		4.2404	4.1901	3.3080	3.3080	2.6967	2.6967	3.4708	1.0916	2.7651	2.7651	1.0931	1.0931
H7	2.7753	1.0893	2.2078	2.2078	3.1395	4.2404		1.7643	2.4970	2.4970	3.0669	3.0669	2.5697	4.5347	3.8776	3.8776	4.8356	4.8356
H8	3.1079	1.0888	2.2614	2.2614	4.1448	4.1901	1.7643		2.9695	2.9695	2.4816	2.4816	3.9610	4.0377	4.8529	4.8529	4.8951	4.8951
H9	2.2720	2.2685	1.0906	3.0931	2.7031	3.3080	2.4970	2.9695		3.8649	1.7696	3.8024	2.6944	3.6743	3.7785	2.7296	3.3460	4.2442
H10	2.2720	2.2685	3.0931	1.0906	2.7031	3.3080	2.4970	2.9695	3.8649		3.8024	1.7696	2.6944	3.6743	2.7296	3.7785	4.2442	3.3460
H11	2.2114	2.2030	1.0907	2.7464	3.4544	2.6967	3.0669	2.4816	1.7696	3.8024		2.9307	3.7906	2.5137	4.3274	3.6810	2.9652	3.7366
H12	2.2114	2.2030	2.7464	1.0907	3.4544	2.6967	3.0669	2.4816	3.8024	1.7696	2.9307		3.7906	2.5137	3.6810	4.3274	3.7366	2.9652
H13	2.1814	2.8824	2.7379	2.7379	1.0916	3.4708	2.5697	3.9610	2.6944	2.6944	3.7906	3.7906		4.3221	1.7636	1.7636	3.7741	3.7741
H14	2.1714	3.5947	2.8300	2.8300	3.4690	1.0916	4.5347	4.0377	3.6743	3.6743	2.5137	2.5137	4.3221		3.7708	3.7708	1.7651	1.7651
H15	2.1720	3.8100	3.5056	2.9087	1.0926	2.7651	3.8776	4.8529	3.7785	2.7296	4.3274	3.6810	1.7636	3.7708		1.7662	3.1198	2.5724
H16	2.1720	3.8100	2.9087	3.5056	1.0926	2.7651	3.8776	4.8529	2.7296	3.7785	3.6810	4.3274	1.7636	3.7708	1.7662		2.5724	3.1198
H17	2.1701	4.1592	2.9658	3.5524	2.7670	1.0931	4.8356	4.8951	3.3460	4.2442	2.9652	3.7366	3.7741	1.7651	3.1198	2.5724		1.7640
H18	2.1701	4.1592	3.5524	2.9658	2.7670	1.0931	4.8356	4.8951	4.2442	3.3460	3.7366	2.9652	3.7741	1.7651	2.5724	3.1198	1.7640

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	89.457	C1	C3	H9	116.773
C1	C3	H11	111.746	C1	C4	C2	89.457
C1	C4	H10	116.773	C1	C4	H12	111.746
C1	C5	H13	111.682	C1	C5	H15	110.874
C1	C5	H16	110.874	C1	C6	H14	111.290
C1	C6	H17	111.098	C1	C6	H18	111.098
C2	C3	H9	117.477	C2	C3	H11	112.005
C2	C4	H10	117.477	C2	C4	H12	112.005
C3	C1	C4	87.911	C3	C1	C5	111.903
C3	C1	C6	116.325	C3	C2	C4	88.841
C3	C2	H7	112.470	C3	C2	H8	116.992
C4	C1	C5	111.903	C4	C1	C6	116.325
C4	C2	H7	112.470	C4	C2	H8	116.992
C5	C1	C6	110.763	H7	C2	H8	108.192
H9	C3	H11	108.444	H10	C4	H12	108.444
H13	C5	H15	107.694	H13	C5	H16	107.694
H14	C6	H17	107.799	H14	C6	H18	107.799
H15	C5	H16	107.858	H17	C6	H18	107.588

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.156
2	C	-0.186
3	C	-0.183
4	C	-0.183
5	C	-0.319
6	C	-0.298
7	H	0.085
8	H	0.088
9	H	0.078
10	H	0.078
11	H	0.080
12	H	0.080
13	H	0.089
14	H	0.083
15	H	0.088
16	H	0.088
17	H	0.088
18	H	0.088

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

	x	y	z	Total
	-0.010	0.024	0.000	0.026
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.314	0.320	0.000
y	0.320	-41.167	0.000
z	0.000	0.000	-40.939

Traceless
	x	y	z
x	0.739	0.320	0.000
y	0.320	-0.541	0.000
z	0.000	0.000	-0.199

Polar
3z²-r²	-0.398
x²-y²	0.853
xy	0.320
xz	0.000
yz	0.000

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

	x	y	z
x	10.145	-0.155	0.000
y	-0.155	11.138	0.000
z	0.000	0.000	10.037

<r²> (average value of r²) Å²

<r²>	168.875
(<r²>)^1/2	12.995

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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