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	-235.716369
Energy at 298.15K	-235.729793
Nuclear repulsion energy	255.877015

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'	3151	3009	62.10
2	A'	3133	2991	43.03
3	A'	3131	2990	21.65
4	A'	3124	2982	14.78
5	A'	3093	2953	31.75
6	A'	3074	2935	8.63
7	A'	3049	2911	29.01
8	A'	3045	2908	31.10
9	A'	1520	1451	1.86
10	A'	1510	1442	1.43
11	A'	1500	1432	5.89
12	A'	1484	1417	0.07
13	A'	1418	1354	1.54
14	A'	1406	1343	10.25
15	A'	1329	1269	6.35
16	A'	1316	1257	2.38
17	A'	1239	1183	1.47
18	A'	1210	1156	0.30
19	A'	1021	975	0.53
20	A'	999	954	0.96
21	A'	952	909	0.46
22	A'	935	893	0.35
23	A'	882	842	0.30
24	A'	715	683	1.10
25	A'	601	574	1.66
26	A'	388	370	0.44
27	A'	340	325	0.03
28	A'	176	168	0.01
29	A"	3130	2988	44.12
30	A"	3128	2987	15.22
31	A"	3124	2983	7.17
32	A"	3069	2931	70.26
33	A"	1511	1442	6.27
34	A"	1488	1420	0.13
35	A"	1479	1412	2.77
36	A"	1285	1227	0.10
37	A"	1260	1203	0.40
38	A"	1227	1172	0.09
39	A"	1193	1139	2.90
40	A"	1089	1040	0.05
41	A"	986	942	0.05
42	A"	965	922	1.58
43	A"	891	851	0.06
44	A"	790	754	0.28
45	A"	377	360	0.06
46	A"	294	281	0.02
47	A"	261	250	0.01
48	A"	224	214	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36756.7 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 35095.3 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
0.16736	0.10418	0.09496

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	0.377	-1.713	0.000
C3	-0.102	-0.719	1.074
C4	-0.102	-0.719	-1.074
C5	1.210	1.176	0.000
C6	-1.290	1.347	0.000
H7	1.464	-1.825	0.000
H8	-0.068	-2.710	0.000
H9	0.527	-0.569	1.955
H10	0.527	-0.569	-1.955
H11	-1.119	-0.947	1.406
H12	-1.119	-0.947	-1.406
H13	2.073	0.505	0.000
H14	-2.233	0.794	0.000
H15	1.286	1.816	-0.885
H16	1.286	1.816	0.885
H17	-1.280	1.994	0.883
H18	-1.280	1.994	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1689	1.5522	1.5522	1.5234	1.5175	2.7226	3.1120	2.2722	2.2722	2.1981	2.1981	2.1781	2.1666	2.1698	2.1698	2.1679	2.1679
C2	2.1689		1.5397	1.5397	3.0067	3.4846	1.0923	1.0915	2.2702	2.2702	2.1916	2.1916	2.7918	3.6191	3.7497	3.7497	4.1551	4.1551
C3	1.5522	1.5397		2.1471	2.5427	2.6135	2.1974	2.2620	1.0935	3.0972	1.0938	2.6898	2.7172	2.8250	3.4909	2.8961	2.9631	3.5459
C4	1.5522	1.5397	2.1471		2.5427	2.6135	2.1974	2.2620	3.0972	1.0935	2.6898	1.0938	2.7172	2.8250	2.8961	3.4909	3.5459	2.9631
C5	1.5234	3.0067	2.5427	2.5427		2.5055	3.0118	4.0904	2.7087	2.7087	3.4509	3.4509	1.0939	3.4642	1.0944	1.0944	2.7655	2.7655
C6	1.5175	3.4846	2.6135	2.6135	2.5055		4.2004	4.2366	3.2856	3.2856	2.6961	2.6961	3.4671	1.0937	2.7634	2.7634	1.0948	1.0948
H7	2.7226	1.0923	2.1974	2.1974	3.0118	4.2004		1.7688	2.5057	2.5057	3.0691	3.0691	2.4079	4.5304	3.7509	3.7509	4.7843	4.7843
H8	3.1120	1.0915	2.2620	2.2620	4.0904	4.2366	1.7688		2.9594	2.9594	2.4878	2.4878	3.8621	4.1184	4.8057	4.8057	4.9365	4.9365
H9	2.2722	2.2702	1.0935	3.0972	2.7087	3.2856	2.5057	2.9594		3.9108	1.7755	3.7619	2.7146	3.6467	3.7857	2.7224	3.3138	4.2298
H10	2.2722	2.2702	3.0972	1.0935	2.7087	3.2856	2.5057	2.9594	3.9108		3.7619	1.7755	2.7146	3.6467	2.7224	3.7857	4.2298	3.3138
H11	2.1981	2.1916	1.0938	2.6898	3.4509	2.6961	3.0691	2.4878	1.7755	3.7619		2.8125	3.7783	2.4998	4.3203	3.6998	2.9910	3.7303
H12	2.1981	2.1916	2.6898	1.0938	3.4509	2.6961	3.0691	2.4878	3.7619	1.7755	2.8125		3.7783	2.4998	3.6998	4.3203	3.7303	2.9910
H13	2.1781	2.7918	2.7172	2.7172	1.0939	3.4671	2.4079	3.8621	2.7146	2.7146	3.7783	3.7783		4.3163	1.7670	1.7670	3.7739	3.7739
H14	2.1666	3.6191	2.8250	2.8250	3.4642	1.0937	4.5304	4.1184	3.6467	3.6467	2.4998	2.4998	4.3163		3.7698	3.7698	1.7688	1.7688
H15	2.1698	3.7497	3.4909	2.8961	1.0944	2.7634	3.7509	4.8057	3.7857	2.7224	4.3203	3.6998	1.7670	3.7698		1.7694	3.1211	2.5720
H16	2.1698	3.7497	2.8961	3.4909	1.0944	2.7634	3.7509	4.8057	2.7224	3.7857	3.6998	4.3203	1.7670	3.7698	1.7694		2.5720	3.1211
H17	2.1679	4.1551	2.9631	3.5459	2.7655	1.0948	4.7843	4.9365	3.3138	4.2298	2.9910	3.7303	3.7739	1.7688	3.1211	2.5720		1.7667
H18	2.1679	4.1551	3.5459	2.9631	2.7655	1.0948	4.7843	4.9365	4.2298	3.3138	3.7303	2.9910	3.7739	1.7688	2.5720	3.1211	1.7667

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	89.088	C1	C3	H9	117.320
C1	C3	H11	111.167	C1	C4	C2	89.088
C1	C4	H10	117.320	C1	C4	H12	111.167
C1	C5	H13	111.593	C1	C5	H15	110.901
C1	C5	H16	110.901	C1	C6	H14	111.102
C1	C6	H17	111.141	C1	C6	H18	111.141
C2	C3	H9	118.126	C2	C3	H11	111.529
C2	C4	H10	118.126	C2	C4	H12	111.529
C3	C1	C4	87.518	C3	C1	C5	111.528
C3	C1	C6	116.720	C3	C2	C4	88.410
C3	C2	H7	112.088	C3	C2	H8	117.546
C4	C1	C5	111.528	C4	C1	C6	116.720
C4	C2	H7	112.088	C4	C2	H8	117.546
C5	C1	C6	110.963	H7	C2	H8	108.187
H9	C3	H11	108.535	H10	C4	H12	108.535
H13	C5	H15	107.699	H13	C5	H16	107.699
H14	C6	H17	107.852	H14	C6	H18	107.852
H15	C5	H16	107.883	H17	C6	H18	107.589

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.014
2	C	-0.238
3	C	-0.209
4	C	-0.209
5	C	-0.340
6	C	-0.344
7	H	0.119
8	H	0.112
9	H	0.108
10	H	0.108
11	H	0.111
12	H	0.111
13	H	0.112
14	H	0.109
15	H	0.116
16	H	0.116
17	H	0.115
18	H	0.115

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

	x	y	z	Total
	-0.014	0.032	0.000	0.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.169	0.292	0.000
y	0.292	-39.838	0.000
z	0.000	0.000	-39.700

Traceless
	x	y	z
x	0.599	0.292	0.000
y	0.292	-0.403	0.000
z	0.000	0.000	-0.197

Polar
3z²-r²	-0.393
x²-y²	0.668
xy	0.292
xz	0.000
yz	0.000

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

	x	y	z
x	8.993	-0.091	0.000
y	-0.091	9.739	0.000
z	0.000	0.000	8.818

<r²> (average value of r²) Å²

<r²>	166.660
(<r²>)^1/2	12.910

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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)