CCCBDB calculation results Page

using model chemistry: B3LYP/3-21G

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-234.569285
Energy at 298.15K	-234.582735
Nuclear repulsion energy	252.831497

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3042	54.17
2	A'	3125	3016	13.55
3	A'	3105	2996	40.20
4	A'	3100	2991	18.11
5	A'	3092	2983	17.92
6	A'	3078	2970	9.14
7	A'	3037	2930	26.12
8	A'	3031	2925	23.78
9	A'	1567	1512	4.68
10	A'	1556	1502	4.99
11	A'	1550	1496	2.42
12	A'	1532	1478	1.35
13	A'	1464	1413	2.66
14	A'	1447	1396	11.96
15	A'	1336	1289	6.30
16	A'	1299	1254	11.11
17	A'	1253	1209	0.78
18	A'	1214	1172	0.74
19	A'	1017	981	1.08
20	A'	996	961	0.23
21	A'	956	922	0.43
22	A'	906	874	0.74
23	A'	874	843	0.49
24	A'	704	680	2.07
25	A'	609	588	1.00
26	A'	390	376	0.21
27	A'	347	335	0.08
28	A'	135	130	0.01
29	A"	3132	3022	8.33
30	A"	3097	2989	50.60
31	A"	3090	2982	2.65
32	A"	3073	2966	51.07
33	A"	1572	1516	7.75
34	A"	1550	1496	0.09
35	A"	1526	1472	5.28
36	A"	1296	1250	0.66
37	A"	1281	1236	0.01
38	A"	1246	1202	0.69
39	A"	1194	1152	6.37
40	A"	1119	1080	0.28
41	A"	1027	991	0.00
42	A"	912	880	1.40
43	A"	867	836	0.03
44	A"	798	770	0.20
45	A"	384	371	0.37
46	A"	309	298	0.01
47	A"	274	264	0.02
48	A"	234	226	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36927.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35631.6 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/3-21G

A	B	C
0.16263	0.10123	0.09285

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.091	0.417	0.000
C2	0.325	-1.760	0.000
C3	-0.091	-0.717	1.102
C4	-0.091	-0.717	-1.102
C5	1.234	1.194	0.000
C6	-1.297	1.360	0.000
H7	1.402	-1.944	0.000
H8	-0.212	-2.711	0.000
H9	0.596	-0.577	1.940
H10	0.596	-0.577	-1.940
H11	-1.103	-0.908	1.475
H12	-1.103	-0.908	-1.475
H13	2.089	0.508	0.000
H14	-2.234	0.792	0.000
H15	1.304	1.832	-0.890
H16	1.304	1.832	0.890
H17	-1.283	2.003	0.889
H18	-1.283	2.003	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2160	1.5814	1.5814	1.5364	1.5307	2.7932	3.1294	2.2857	2.2857	2.2251	2.2251	2.1826	2.1754	2.1774	2.1774	2.1742	2.1742
C2	2.2160		1.5732	1.5732	3.0905	3.5162	1.0928	1.0914	2.2882	2.2882	2.2223	2.2223	2.8737	3.6137	3.8277	3.8277	4.1876	4.1876
C3	1.5814	1.5732		2.2045	2.5738	2.6427	2.2247	2.2807	1.0929	3.1221	1.0942	2.7748	2.7336	2.8432	3.5233	2.9138	2.9777	3.5759
C4	1.5814	1.5732	2.2045		2.5738	2.6427	2.2247	2.2807	3.1221	1.0929	2.7748	1.0942	2.7336	2.8432	2.9138	3.5233	3.5759	2.9777
C5	1.5364	3.0905	2.5738	2.5738		2.5362	3.1421	4.1633	2.7031	2.7031	3.4713	3.4713	1.0962	3.4914	1.0972	1.0972	2.7890	2.7890
C6	1.5307	3.5162	2.6427	2.6427	2.5362		4.2660	4.2127	3.3318	3.3318	2.7120	2.7120	3.4916	1.0962	2.7888	2.7888	1.0976	1.0976
H7	2.7932	1.0928	2.2247	2.2247	3.1421	4.2660		1.7864	2.5060	2.5060	3.0856	3.0856	2.5466	4.5502	3.8804	3.8804	4.8556	4.8556
H8	3.1294	1.0914	2.2807	2.2807	4.1633	4.2127	1.7864		2.9944	2.9944	2.4938	2.4938	3.9565	4.0442	4.8704	4.8704	4.9150	4.9150
H9	2.2857	2.2882	1.0929	3.1221	2.7031	3.3318	2.5060	2.9944		3.8799	1.7921	3.8283	2.6778	3.6945	3.7832	2.7216	3.3607	4.2654
H10	2.2857	2.2882	3.1221	1.0929	2.7031	3.3318	2.5060	2.9944	3.8799		3.8283	1.7921	2.6778	3.6945	2.7216	3.7832	4.2654	3.3607
H11	2.2251	2.2223	1.0942	2.7748	3.4713	2.7120	3.0856	2.4938	1.7921	3.8283		2.9495	3.7904	2.5186	4.3459	3.6928	2.9747	3.7542
H12	2.2251	2.2223	2.7748	1.0942	3.4713	2.7120	3.0856	2.4938	3.8283	1.7921	2.9495		3.7904	2.5186	3.6928	4.3459	3.7542	2.9747
H13	2.1826	2.8737	2.7336	2.7336	1.0962	3.4916	2.5466	3.9565	2.6778	2.6778	3.7904	3.7904		4.3327	1.7779	1.7779	3.7941	3.7941
H14	2.1754	3.6137	2.8432	2.8432	3.4914	1.0962	4.5502	4.0442	3.6945	3.6945	2.5186	2.5186	4.3327		3.7936	3.7936	1.7789	1.7789
H15	2.1774	3.8277	3.5233	2.9138	1.0972	2.7888	3.8804	4.8704	3.7832	2.7216	4.3459	3.6928	1.7779	3.7936		1.7799	3.1438	2.5920
H16	2.1774	3.8277	2.9138	3.5233	1.0972	2.7888	3.8804	4.8704	2.7216	3.7832	3.6928	4.3459	1.7779	3.7936	1.7799		2.5920	3.1438
H17	2.1742	4.1876	2.9777	3.5759	2.7890	1.0976	4.8556	4.9150	3.3607	4.2654	2.9747	3.7542	3.7941	1.7789	3.1438	2.5920		1.7783
H18	2.1742	4.1876	3.5759	2.9777	2.7890	1.0976	4.8556	4.9150	4.2654	3.3607	3.7542	2.9747	3.7941	1.7789	2.5920	3.1438	1.7783

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	89.247	C1	C3	H9	116.251
C1	C3	H11	111.221	C1	C4	C2	89.247
C1	C4	H10	116.251	C1	C4	H12	111.221
C1	C5	H13	110.899	C1	C5	H15	110.428
C1	C5	H16	110.428	C1	C6	H14	110.721
C1	C6	H17	110.547	C1	C6	H18	110.547
C2	C3	H9	117.099	C2	C3	H11	111.578
C2	C4	H10	117.099	C2	C4	H12	111.578
C3	C1	C4	88.371	C3	C1	C5	111.270
C3	C1	C6	116.227	C3	C2	C4	88.957
C3	C2	H7	111.856	C3	C2	H8	116.562
C4	C1	C5	111.270	C4	C1	C6	116.227
C4	C2	H7	111.856	C4	C2	H8	116.562
C5	C1	C6	111.565	H7	C2	H8	109.743
H9	C3	H11	110.050	H10	C4	H12	110.050
H13	C5	H15	108.302	H13	C5	H16	108.302
H14	C6	H17	108.362	H14	C6	H18	108.362
H15	C5	H16	108.399	H17	C6	H18	108.218

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.105
2	C	-0.384
3	C	-0.335
4	C	-0.335
5	C	-0.514
6	C	-0.532
7	H	0.192
8	H	0.183
9	H	0.178
10	H	0.178
11	H	0.188
12	H	0.188
13	H	0.184
14	H	0.180
15	H	0.182
16	H	0.182
17	H	0.183
18	H	0.183

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

	x	y	z	Total
	-0.015	0.056	0.000	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.502	0.238	0.000
y	0.238	-40.364	0.000
z	0.000	0.000	-40.187

Traceless
	x	y	z
x	0.773	0.238	0.000
y	0.238	-0.520	0.000
z	0.000	0.000	-0.253

Polar
3z²-r²	-0.507
x²-y²	0.862
xy	0.238
xz	0.000
yz	0.000

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

	x	y	z
x	8.377	-0.075	0.000
y	-0.075	9.117	0.000
z	0.000	0.000	8.273

<r²> (average value of r²) Å²

<r²>	170.336
(<r²>)^1/2	13.051

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

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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