CCCBDB calculation results Page

using model chemistry: B1B95/6-31G*

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 B1B95/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-235.700814
Energy at 298.15K	-235.714229
Nuclear repulsion energy	255.800412

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2993	64.60
2	A'	3132	2973	44.32
3	A'	3131	2972	24.12
4	A'	3123	2965	15.26
5	A'	3096	2939	30.98
6	A'	3077	2921	8.94
7	A'	3053	2898	29.57
8	A'	3049	2895	31.68
9	A'	1536	1458	1.89
10	A'	1527	1449	1.66
11	A'	1517	1440	6.25
12	A'	1502	1426	0.06
13	A'	1434	1361	1.42
14	A'	1421	1349	9.77
15	A'	1337	1269	6.06
16	A'	1323	1256	2.73
17	A'	1247	1184	1.52
18	A'	1218	1156	0.29
19	A'	1026	974	0.55
20	A'	1004	953	0.85
21	A'	958	910	0.47
22	A'	939	891	0.39
23	A'	885	840	0.30
24	A'	718	682	1.08
25	A'	602	572	1.58
26	A'	387	367	0.46
27	A'	340	323	0.03
28	A'	176	167	0.01
29	A"	3130	2971	48.08
30	A"	3128	2969	14.39
31	A"	3124	2966	6.98
32	A"	3072	2917	70.92
33	A"	1528	1450	6.80
34	A"	1505	1429	0.11
35	A"	1496	1420	2.81
36	A"	1293	1227	0.14
37	A"	1268	1204	0.32
38	A"	1234	1172	0.11
39	A"	1199	1138	2.86
40	A"	1096	1040	0.05
41	A"	993	943	0.03
42	A"	969	920	1.68
43	A"	895	850	0.05
44	A"	795	754	0.27
45	A"	376	357	0.06
46	A"	294	279	0.02
47	A"	262	248	0.01
48	A"	223	212	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36894.2 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 35023.7 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 B1B95/6-31G*

A	B	C
0.16729	0.10413	0.09493

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.402	0.000
C2	0.376	-1.714	0.000
C3	-0.102	-0.719	1.074
C4	-0.102	-0.719	-1.074
C5	1.210	1.176	0.000
C6	-1.289	1.348	0.000
H7	1.463	-1.829	0.000
H8	-0.073	-2.710	0.000
H9	0.530	-0.569	1.955
H10	0.530	-0.569	-1.955
H11	-1.119	-0.946	1.409
H12	-1.119	-0.946	-1.409
H13	2.074	0.503	0.000
H14	-2.234	0.795	0.000
H15	1.287	1.816	-0.886
H16	1.287	1.816	0.886
H17	-1.279	1.995	0.884
H18	-1.279	1.995	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1692	1.5523	1.5523	1.5234	1.5176	2.7251	3.1120	2.2725	2.2725	2.1998	2.1998	2.1791	2.1678	2.1708	2.1708	2.1689	2.1689
C2	2.1692		1.5400	1.5400	3.0074	3.4850	1.0931	1.0925	2.2705	2.2705	2.1929	2.1929	2.7928	3.6199	3.7513	3.7513	4.1563	4.1563
C3	1.5523	1.5400		2.1476	2.5424	2.6139	2.1987	2.2623	1.0945	3.0975	1.0946	2.6929	2.7173	2.8265	3.4918	2.8964	2.9639	3.5473
C4	1.5523	1.5400	2.1476		2.5424	2.6139	2.1987	2.2623	3.0975	1.0945	2.6929	1.0946	2.7173	2.8265	2.8964	3.4918	3.5473	2.9639
C5	1.5234	3.0074	2.5424	2.5424		2.5055	3.0149	4.0918	2.7071	2.7071	3.4518	3.4518	1.0952	3.4655	1.0955	1.0955	2.7660	2.7660
C6	1.5176	3.4850	2.6139	2.6139	2.5055		4.2028	4.2358	3.2870	3.2870	2.6980	2.6980	3.4683	1.0949	2.7640	2.7640	1.0959	1.0959
H7	2.7251	1.0931	2.1987	2.1987	3.0149	4.2028		1.7706	2.5058	2.5058	3.0708	3.0708	2.4106	4.5332	3.7548	3.7548	4.7875	4.7875
H8	3.1120	1.0925	2.2623	2.2623	4.0918	4.2358	1.7706		2.9610	2.9610	2.4877	2.4877	3.8645	4.1171	4.8078	4.8078	4.9366	4.9366
H9	2.2725	2.2705	1.0945	3.0975	2.7071	3.2870	2.5058	2.9610		3.9097	1.7771	3.7654	2.7124	3.6497	3.7854	2.7211	3.3154	4.2317
H10	2.2725	2.2705	3.0975	1.0945	2.7071	3.2870	2.5058	2.9610	3.9097		3.7654	1.7771	2.7124	3.6497	2.7211	3.7854	4.2317	3.3154
H11	2.1998	2.1929	1.0946	2.6929	3.4518	2.6980	3.0708	2.4877	1.7771	3.7654		2.8187	3.7796	2.5024	4.3226	3.7004	2.9922	3.7335
H12	2.1998	2.1929	2.6929	1.0946	3.4518	2.6980	3.0708	2.4877	3.7654	1.7771	2.8187		3.7796	2.5024	3.7004	4.3226	3.7335	2.9922
H13	2.1791	2.7928	2.7173	2.7173	1.0952	3.4683	2.4106	3.8645	2.7124	2.7124	3.7796	3.7796		4.3186	1.7688	1.7688	3.7756	3.7756
H14	2.1678	3.6199	2.8265	2.8265	3.4655	1.0949	4.5332	4.1171	3.6497	3.6497	2.5024	2.5024	4.3186		3.7715	3.7715	1.7705	1.7705
H15	2.1708	3.7513	3.4918	2.8964	1.0955	2.7640	3.7548	4.8078	3.7854	2.7211	4.3226	3.7004	1.7688	3.7715		1.7712	3.1223	2.5722
H16	2.1708	3.7513	2.8964	3.4918	1.0955	2.7640	3.7548	4.8078	2.7211	3.7854	3.7004	4.3226	1.7688	3.7715	1.7712		2.5722	3.1223
H17	2.1689	4.1563	2.9639	3.5473	2.7660	1.0959	4.7875	4.9366	3.3154	4.2317	2.9922	3.7335	3.7756	1.7705	3.1223	2.5722		1.7687
H18	2.1689	4.1563	3.5473	2.9639	2.7660	1.0959	4.7875	4.9366	4.2317	3.3154	3.7335	2.9922	3.7756	1.7705	2.5722	3.1223	1.7687

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	89.094	C1	C3	H9	117.265
C1	C3	H11	111.242	C1	C4	C2	89.094
C1	C4	H10	117.265	C1	C4	H12	111.242
C1	C5	H13	111.602	C1	C5	H15	110.909
C1	C5	H16	110.909	C1	C6	H14	111.120
C1	C6	H17	111.143	C1	C6	H18	111.143
C2	C3	H9	118.064	C2	C3	H11	111.565
C2	C4	H10	118.064	C2	C4	H12	111.565
C3	C1	C4	87.542	C3	C1	C5	111.504
C3	C1	C6	116.739	C3	C2	C4	88.421
C3	C2	H7	112.126	C3	C2	H8	117.484
C4	C1	C5	111.504	C4	C1	C6	116.739
C4	C2	H7	112.126	C4	C2	H8	117.484
C5	C1	C6	110.953	H7	C2	H8	108.221
H9	C3	H11	108.541	H10	C4	H12	108.541
H13	C5	H15	107.690	H13	C5	H16	107.690
H14	C6	H17	107.836	H14	C6	H18	107.836
H15	C5	H16	107.877	H17	C6	H18	107.601

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.050
2	C	-0.320
3	C	-0.306
4	C	-0.306
5	C	-0.484
6	C	-0.485
7	H	0.159
8	H	0.155
9	H	0.151
10	H	0.151
11	H	0.152
12	H	0.152
13	H	0.155
14	H	0.151
15	H	0.157
16	H	0.157
17	H	0.156
18	H	0.156

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

	x	y	z	Total
	-0.014	0.024	0.000	0.028
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.180	0.316	0.000
y	0.316	-39.895	0.000
z	0.000	0.000	-39.713

Traceless
	x	y	z
x	0.624	0.316	0.000
y	0.316	-0.449	0.000
z	0.000	0.000	-0.175

Polar
3z²-r²	-0.350
x²-y²	0.715
xy	0.316
xz	0.000
yz	0.000

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

	x	y	z
x	8.869	-0.088	0.000
y	-0.088	9.606	0.000
z	0.000	0.000	8.711

<r²> (average value of r²) Å²

<r²>	166.749
(<r²>)^1/2	12.913

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

using model chemistry: B1B95/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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