CCCBDB calculation results Page

using model chemistry: B3PW91/6-31+G**

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 B3PW91/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-235.785001
Energy at 298.15K	-235.798428
Nuclear repulsion energy	254.773487

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3010	71.79
2	A'	3115	2991	44.52
3	A'	3113	2989	25.98
4	A'	3106	2982	11.87
5	A'	3077	2954	37.99
6	A'	3060	2938	10.98
7	A'	3034	2913	37.69
8	A'	3029	2908	38.14
9	A'	1513	1452	2.59
10	A'	1503	1443	3.02
11	A'	1491	1431	7.12
12	A'	1478	1419	0.05
13	A'	1415	1359	2.94
14	A'	1401	1345	13.58
15	A'	1319	1267	7.12
16	A'	1306	1254	4.54
17	A'	1233	1184	0.90
18	A'	1206	1158	0.52
19	A'	1013	973	0.23
20	A'	990	950	1.02
21	A'	951	913	0.42
22	A'	929	892	0.31
23	A'	871	837	0.15
24	A'	715	686	1.23
25	A'	605	581	1.29
26	A'	397	381	0.47
27	A'	348	334	0.01
28	A'	148	142	0.00
29	A"	3114	2989	23.40
30	A"	3110	2986	40.69
31	A"	3104	2981	9.06
32	A"	3056	2934	88.94
33	A"	1507	1447	8.87
34	A"	1483	1424	0.57
35	A"	1476	1417	5.48
36	A"	1278	1227	0.46
37	A"	1255	1204	0.29
38	A"	1225	1176	0.02
39	A"	1188	1140	2.56
40	A"	1087	1044	0.04
41	A"	985	946	0.02
42	A"	958	920	2.34
43	A"	885	850	0.01
44	A"	791	760	0.17
45	A"	388	372	0.03
46	A"	303	291	0.02
47	A"	269	258	0.01
48	A"	225	216	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36593.6 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 35133.5 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 B3PW91/6-31+G**

A	B	C
0.16587	0.10301	0.09410

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.092	0.405	0.000
C2	0.342	-1.735	0.000
C3	-0.092	-0.718	1.081
C4	-0.092	-0.718	-1.081
C5	1.217	1.194	0.000
C6	-1.290	1.346	0.000
H7	1.422	-1.909	0.000
H8	-0.160	-2.708	0.000
H9	0.569	-0.578	1.943
H10	0.569	-0.578	-1.943
H11	-1.104	-0.922	1.451
H12	-1.104	-0.922	-1.451
H13	2.089	0.530	0.000
H14	-2.233	0.788	0.000
H15	1.287	1.835	-0.887
H16	1.287	1.835	0.887
H17	-1.284	1.993	0.886
H18	-1.284	1.993	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1839	1.5592	1.5592	1.5281	1.5230	2.7657	3.1137	2.2762	2.2762	2.2110	2.2110	2.1847	2.1749	2.1756	2.1756	2.1741	2.1741
C2	2.1839		1.5463	1.5463	3.0566	3.4863	1.0946	1.0941	2.2733	2.2733	2.2034	2.2034	2.8603	3.6047	3.7984	3.7984	4.1628	4.1628
C3	1.5592	1.5463		2.1622	2.5569	2.6199	2.2091	2.2651	1.0960	3.0992	1.0959	2.7339	2.7356	2.8320	3.5065	2.9088	2.9684	3.5555
C4	1.5592	1.5463	2.1622		2.5569	2.6199	2.2091	2.2651	3.0992	1.0960	2.7339	1.0959	2.7356	2.8320	2.9088	3.5065	3.5555	2.9684
C5	1.5281	3.0566	2.5569	2.5569		2.5117	3.1091	4.1368	2.7081	2.7081	3.4589	3.4589	1.0960	3.4740	1.0968	1.0968	2.7710	2.7710
C6	1.5230	3.4863	2.6199	2.6199	2.5117		4.2367	4.2081	3.3069	3.3069	2.6983	2.6983	3.4763	1.0959	2.7691	2.7691	1.0972	1.0972
H7	2.7657	1.0946	2.2091	2.2091	3.1091	4.2367		1.7721	2.5050	2.5050	3.0756	3.0756	2.5278	4.5424	3.8500	3.8500	4.8307	4.8307
H8	3.1137	1.0941	2.2651	2.2651	4.1368	4.2081	1.7721		2.9739	2.9739	2.4870	2.4870	3.9414	4.0640	4.8494	4.8494	4.9141	4.9141
H9	2.2762	2.2733	1.0960	3.0992	2.7081	3.3069	2.5050	2.9739		3.8867	1.7778	3.7996	2.7040	3.6738	3.7878	2.7304	3.3415	4.2486
H10	2.2762	2.2733	3.0992	1.0960	2.7081	3.3069	2.5050	2.9739	3.8867		3.7996	1.7778	2.7040	3.6738	2.7304	3.7878	4.2486	3.3415
H11	2.2110	2.2034	1.0959	2.7339	3.4589	2.6983	3.0756	2.4870	1.7778	3.7996		2.9013	3.7952	2.5104	4.3336	3.6926	2.9749	3.7402
H12	2.2110	2.2034	2.7339	1.0959	3.4589	2.6983	3.0756	2.4870	3.7996	1.7778	2.9013		3.7952	2.5104	3.6926	4.3336	3.7402	2.9749
H13	2.1847	2.8603	2.7356	2.7356	1.0960	3.4763	2.5278	3.9414	2.7040	2.7040	3.7952	3.7952		4.3299	1.7704	1.7704	3.7820	3.7820
H14	2.1749	3.6047	2.8320	2.8320	3.4740	1.0959	4.5424	4.0640	3.6738	3.6738	2.5104	2.5104	4.3299		3.7784	3.7784	1.7720	1.7720
H15	2.1756	3.7984	3.5065	2.9088	1.0968	2.7691	3.8500	4.8494	3.7878	2.7304	4.3336	3.6926	1.7704	3.7784		1.7734	3.1267	2.5758
H16	2.1756	3.7984	2.9088	3.5065	1.0968	2.7691	3.8500	4.8494	2.7304	3.7878	3.6926	4.3336	1.7704	3.7784	1.7734		2.5758	3.1267
H17	2.1741	4.1628	2.9684	3.5555	2.7710	1.0972	4.8307	4.9141	3.3415	4.2486	2.9749	3.7402	3.7820	1.7720	3.1267	2.5758		1.7713
H18	2.1741	4.1628	3.5555	2.9684	2.7710	1.0972	4.8307	4.9141	4.2486	3.3415	3.7402	2.9749	3.7820	1.7720	2.5758	3.1267	1.7713

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	89.374	C1	C3	H9	116.948
C1	C3	H11	111.571	C1	C4	C2	89.374
C1	C4	H10	116.948	C1	C4	H12	111.571
C1	C5	H13	111.663	C1	C5	H15	110.890
C1	C5	H16	110.890	C1	C6	H14	111.244
C1	C6	H17	111.101	C1	C6	H18	111.101
C2	C3	H9	117.702	C2	C3	H11	111.880
C2	C4	H10	117.702	C2	C4	H12	111.880
C3	C1	C4	87.792	C3	C1	C5	111.821
C3	C1	C6	116.420	C3	C2	C4	88.721
C3	C2	H7	112.421	C3	C2	H8	117.130
C4	C1	C5	111.821	C4	C1	C6	116.420
C4	C2	H7	112.421	C4	C2	H8	117.130
C5	C1	C6	110.816	H7	C2	H8	108.131
H9	C3	H11	108.406	H10	C4	H12	108.406
H13	C5	H15	107.674	H13	C5	H16	107.674
H14	C6	H17	107.792	H14	C6	H18	107.792
H15	C5	H16	107.883	H17	C6	H18	107.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.556
2	C	-0.252
3	C	-0.460
4	C	-0.460
5	C	-0.677
6	C	-0.567
7	H	0.157
8	H	0.151
9	H	0.152
10	H	0.152
11	H	0.152
12	H	0.152
13	H	0.159
14	H	0.154
15	H	0.159
16	H	0.159
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	0.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.900	0.336	0.000
y	0.336	-40.738	0.000
z	0.000	0.000	-40.582

Traceless
	x	y	z
x	0.760	0.336	0.000
y	0.336	-0.497	0.000
z	0.000	0.000	-0.263

Polar
3z²-r²	-0.526
x²-y²	0.838
xy	0.336
xz	0.000
yz	0.000

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

	x	y	z
x	9.924	-0.173	0.000
y	-0.173	10.900	0.000
z	0.000	0.000	9.916

<r²> (average value of r²) Å²

<r²>	168.565
(<r²>)^1/2	12.983

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

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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