CCCBDB calculation results Page

using model chemistry: HF/6-31G(2df,p)

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 HF/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-234.199348
Energy at 298.15K	-234.213189
Nuclear repulsion energy	255.480514

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	2946	101.75
2	A'	3226	2921	41.25
3	A'	3224	2919	63.13
4	A'	3218	2913	8.79
5	A'	3202	2900	22.48
6	A'	3185	2884	19.80
7	A'	3157	2859	34.41
8	A'	3150	2852	31.09
9	A'	1639	1484	0.89
10	A'	1621	1468	1.43
11	A'	1611	1459	3.92
12	A'	1601	1450	0.08
13	A'	1543	1397	0.81
14	A'	1530	1385	6.03
15	A'	1443	1307	3.50
16	A'	1413	1279	1.79
17	A'	1337	1210	4.06
18	A'	1309	1185	0.65
19	A'	1081	979	0.30
20	A'	1056	956	0.29
21	A'	1019	923	0.16
22	A'	983	890	0.16
23	A'	935	846	0.38
24	A'	756	684	0.72
25	A'	647	586	0.86
26	A'	419	379	0.27
27	A'	370	335	0.00
28	A'	149	135	0.00
29	A"	3229	2924	21.40
30	A"	3220	2915	66.97
31	A"	3210	2907	7.07
32	A"	3182	2881	88.54
33	A"	1627	1473	4.18
34	A"	1604	1452	0.38
35	A"	1601	1450	1.67
36	A"	1402	1270	0.03
37	A"	1373	1244	0.47
38	A"	1331	1206	0.16
39	A"	1297	1175	1.86
40	A"	1178	1066	0.03
41	A"	1066	965	0.00
42	A"	1002	908	1.48
43	A"	949	859	0.04
44	A"	844	764	0.06
45	A"	414	375	0.03
46	A"	322	291	0.01
47	A"	291	264	0.00
48	A"	243	220	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38729.0 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 35069.1 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 HF/6-31G(2df,p)

A	B	C
0.16653	0.10331	0.09440

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.402	0.000
C2	0.330	-1.737	0.000
C3	-0.089	-0.715	1.080
C4	-0.089	-0.715	-1.080
C5	1.217	1.198	0.000
C6	-1.289	1.342	0.000
H7	1.397	-1.928	0.000
H8	-0.183	-2.691	0.000
H9	0.577	-0.581	1.927
H10	0.577	-0.581	-1.927
H11	-1.087	-0.912	1.459
H12	-1.087	-0.912	-1.459
H13	2.084	0.543	0.000
H14	-2.223	0.787	0.000
H15	1.282	1.834	-0.879
H16	1.282	1.834	0.879
H17	-1.283	1.983	0.879
H18	-1.283	1.983	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1802	1.5547	1.5547	1.5287	1.5237	2.7638	3.0951	2.2636	2.2636	2.2031	2.2031	2.1774	2.1680	2.1684	2.1684	2.1669	2.1669
C2	2.1802		1.5449	1.5449	3.0658	3.4785	1.0841	1.0835	2.2604	2.2604	2.1948	2.1948	2.8769	3.5897	3.7989	3.7989	4.1489	4.1489
C3	1.5547	1.5449		2.1610	2.5558	2.6151	2.2014	2.2539	1.0851	3.0831	1.0855	2.7357	2.7337	2.8243	3.4957	2.9016	2.9577	3.5419
C4	1.5547	1.5449	2.1610		2.5558	2.6151	2.2014	2.2539	3.0831	1.0851	2.7357	1.0855	2.7337	2.8243	2.9016	3.4957	3.5419	2.9577
C5	1.5287	3.0658	2.5558	2.5558		2.5093	3.1307	4.1333	2.6996	2.6996	3.4479	3.4479	1.0865	3.4636	1.0873	1.0873	2.7630	2.7630
C6	1.5237	3.4785	2.6151	2.6151	2.5093		4.2313	4.1817	3.3001	3.3001	2.6926	2.6926	3.4657	1.0864	2.7612	2.7612	1.0878	1.0878
H7	2.7638	1.0841	2.2014	2.2014	3.1307	4.2313		1.7554	2.4898	2.4898	3.0548	3.0548	2.5648	4.5247	3.8648	3.8648	4.8217	4.8217
H8	3.0951	1.0835	2.2539	2.2539	4.1333	4.1817	1.7554		2.9567	2.9567	2.4719	2.4719	3.9501	4.0318	4.8371	4.8371	4.8817	4.8817
H9	2.2636	2.2604	1.0851	3.0831	2.6996	3.3001	2.4898	2.9567		3.8539	1.7596	3.7871	2.6925	3.6635	3.7691	2.7255	3.3366	4.2314
H10	2.2636	2.2604	3.0831	1.0851	2.6996	3.3001	2.4898	2.9567	3.8539		3.7871	1.7596	2.6925	3.6635	2.7255	3.7691	4.2314	3.3366
H11	2.2031	2.1948	1.0855	2.7357	3.4479	2.6926	3.0548	2.4719	1.7596	3.7871		2.9181	3.7818	2.5110	4.3154	3.6729	2.9596	3.7264
H12	2.2031	2.1948	2.7357	1.0855	3.4479	2.6926	3.0548	2.4719	3.7871	1.7596	2.9181		3.7818	2.5110	3.6729	4.3154	3.7264	2.9596
H13	2.1774	2.8769	2.7337	2.7337	1.0865	3.4657	2.5648	3.9501	2.6925	2.6925	3.7818	3.7818		4.3133	1.7554	1.7554	3.7653	3.7653
H14	2.1680	3.5897	2.8243	2.8243	3.4636	1.0864	4.5247	4.0318	3.6635	3.6635	2.5110	2.5110	4.3133		3.7620	3.7620	1.7569	1.7569
H15	2.1684	3.7989	3.4957	2.9016	1.0873	2.7612	3.8648	4.8371	3.7691	2.7255	4.3154	3.6729	1.7554	3.7620		1.7587	3.1129	2.5690
H16	2.1684	3.7989	2.9016	3.4957	1.0873	2.7612	3.8648	4.8371	2.7255	3.7691	3.6729	4.3154	1.7554	3.7620	1.7587		2.5690	3.1129
H17	2.1669	4.1489	2.9577	3.5419	2.7630	1.0878	4.8217	4.8817	3.3366	4.2314	2.9596	3.7264	3.7653	1.7569	3.1129	2.5690		1.7570
H18	2.1669	4.1489	3.5419	2.9577	2.7630	1.0878	4.8217	4.8817	4.2314	3.3366	3.7264	2.9596	3.7653	1.7569	2.5690	3.1129	1.7570

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	89.394	C1	C3	H9	116.955
C1	C3	H11	111.888	C1	C4	C2	89.394
C1	C4	H10	116.955	C1	C4	H12	111.888
C1	C5	H13	111.616	C1	C5	H15	110.846
C1	C5	H16	110.846	C1	C6	H14	111.221
C1	C6	H17	111.048	C1	C6	H18	111.048
C2	C3	H9	117.442	C2	C3	H11	111.923
C2	C4	H10	117.442	C2	C4	H12	111.923
C3	C1	C4	88.052	C3	C1	C5	111.968
C3	C1	C6	116.313	C3	C2	C4	88.754
C3	C2	H7	112.538	C3	C2	H8	116.988
C4	C1	C5	111.968	C4	C1	C6	116.313
C4	C2	H7	112.538	C4	C2	H8	116.988
C5	C1	C6	110.589	H7	C2	H8	108.156
H9	C3	H11	108.326	H10	C4	H12	108.326
H13	C5	H15	107.713	H13	C5	H16	107.713
H14	C6	H17	107.817	H14	C6	H18	107.817
H15	C5	H16	107.949	H17	C6	H18	107.731

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.134
2	C	-0.253
3	C	-0.268
4	C	-0.268
5	C	-0.423
6	C	-0.426
7	H	0.126
8	H	0.123
9	H	0.119
10	H	0.119
11	H	0.122
12	H	0.122
13	H	0.130
14	H	0.126
15	H	0.129
16	H	0.129
17	H	0.128
18	H	0.128

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

	x	y	z	Total
	-0.008	0.023	0.000	0.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.816	0.317	0.000
y	0.317	-40.636	0.000
z	0.000	0.000	-40.275

Traceless
	x	y	z
x	0.640	0.317	0.000
y	0.317	-0.591	0.000
z	0.000	0.000	-0.049

Polar
3z²-r²	-0.098
x²-y²	0.820
xy	0.317
xz	0.000
yz	0.000

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

	x	y	z
x	8.744	-0.093	0.000
y	-0.093	9.509	0.000
z	0.000	0.000	8.661

<r²> (average value of r²) Å²

<r²>	167.868
(<r²>)^1/2	12.956

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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