CCCBDB calculation results Page

using model chemistry: HF/CEP-121G*

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/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-121G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-39.902199
Energy at 298.15K	-39.915996
Nuclear repulsion energy	142.407942

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	2949	153.49
2	A'	3238	2925	74.02
3	A'	3235	2922	69.84
4	A'	3228	2916	11.83
5	A'	3213	2902	27.66
6	A'	3192	2884	31.38
7	A'	3168	2862	46.03
8	A'	3160	2855	41.56
9	A'	1651	1491	0.84
10	A'	1633	1476	2.09
11	A'	1622	1465	4.05
12	A'	1611	1456	0.07
13	A'	1552	1402	0.59
14	A'	1541	1392	5.31
15	A'	1450	1310	2.50
16	A'	1414	1277	1.33
17	A'	1336	1207	3.14
18	A'	1307	1181	0.75
19	A'	1081	977	0.09
20	A'	1056	954	0.40
21	A'	1020	921	0.18
22	A'	985	890	0.24
23	A'	932	842	0.31
24	A'	754	681	0.45
25	A'	645	583	0.62
26	A'	415	375	0.47
27	A'	367	331	0.04
28	A'	146	132	0.00
29	A"	3239	2926	39.85
30	A"	3232	2919	90.94
31	A"	3221	2910	9.38
32	A"	3189	2881	120.58
33	A"	1639	1481	5.24
34	A"	1616	1460	0.10
35	A"	1611	1456	2.05
36	A"	1405	1269	0.01
37	A"	1374	1241	0.34
38	A"	1330	1202	0.01
39	A"	1298	1172	0.86
40	A"	1177	1064	0.03
41	A"	1065	962	0.00
42	A"	1003	906	2.29
43	A"	953	861	0.24
44	A"	843	762	0.00
45	A"	410	371	0.00
46	A"	319	288	0.01
47	A"	288	260	0.00
48	A"	238	215	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38832.1 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 35080.9 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/CEP-121G*

A	B	C
0.16510	0.10235	0.09353

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.403	0.000
C2	0.329	-1.747	0.000
C3	-0.089	-0.718	1.086
C4	-0.089	-0.718	-1.086
C5	1.223	1.202	0.000
C6	-1.294	1.350	0.000
H7	1.398	-1.940	0.000
H8	-0.188	-2.701	0.000
H9	0.580	-0.584	1.932
H10	0.580	-0.584	-1.932
H11	-1.088	-0.915	1.468
H12	-1.088	-0.915	-1.468
H13	2.092	0.548	0.000
H14	-2.231	0.796	0.000
H15	1.290	1.839	-0.880
H16	1.290	1.839	0.880
H17	-1.287	1.992	0.880
H18	-1.287	1.992	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1905	1.5610	1.5610	1.5363	1.5320	2.7758	3.1063	2.2710	2.2710	2.2118	2.2118	2.1866	2.1772	2.1769	2.1769	2.1758	2.1758
C2	2.1905		1.5533	1.5533	3.0812	3.4963	1.0860	1.0858	2.2689	2.2689	2.2038	2.2038	2.8936	3.6085	3.8154	3.8154	4.1676	4.1676
C3	1.5610	1.5533		2.1718	2.5668	2.6280	2.2103	2.2633	1.0875	3.0945	1.0875	2.7496	2.7462	2.8387	3.5084	2.9128	2.9705	3.5560
C4	1.5610	1.5533	2.1718		2.5668	2.6280	2.2103	2.2633	3.0945	1.0875	2.7496	1.0875	2.7462	2.8387	2.9128	3.5084	3.5560	2.9705
C5	1.5363	3.0812	2.5668	2.5668		2.5214	3.1471	4.1506	2.7087	2.7087	3.4612	3.4612	1.0881	3.4776	1.0889	1.0889	2.7751	2.7751
C6	1.5320	3.4963	2.6280	2.6280	2.5214		4.2511	4.1995	3.3146	3.3146	2.7071	2.7071	3.4802	1.0881	2.7731	2.7731	1.0894	1.0894
H7	2.7758	1.0860	2.2103	2.2103	3.1471	4.2511		1.7592	2.4983	2.4983	3.0640	3.0640	2.5831	4.5450	3.8824	3.8824	4.8426	4.8426
H8	3.1063	1.0858	2.2633	2.2633	4.1506	4.1995	1.7592		2.9676	2.9676	2.4812	2.4812	3.9695	4.0505	4.8556	4.8556	4.9004	4.9004
H9	2.2710	2.2689	1.0875	3.0945	2.7087	3.3146	2.4983	2.9676		3.8645	1.7631	3.8022	2.7021	3.6799	3.7799	2.7356	3.3518	4.2466
H10	2.2710	2.2689	3.0945	1.0875	2.7087	3.3146	2.4983	2.9676	3.8645		3.8022	1.7631	2.7021	3.6799	2.7356	3.7799	4.2466	3.3518
H11	2.2118	2.2038	1.0875	2.7496	3.4612	2.7071	3.0640	2.4812	1.7631	3.8022		2.9365	3.7964	2.5280	4.3311	3.6862	2.9732	3.7425
H12	2.2118	2.2038	2.7496	1.0875	3.4612	2.7071	3.0640	2.4812	3.8022	1.7631	2.9365		3.7964	2.5280	3.6862	4.3311	3.7425	2.9732
H13	2.1866	2.8936	2.7462	2.7462	1.0881	3.4802	2.5831	3.9695	2.7021	2.7021	3.7964	3.7964		4.3304	1.7573	1.7573	3.7795	3.7795
H14	2.1772	3.6085	2.8387	2.8387	3.4776	1.0881	4.5450	4.0505	3.6799	3.6799	2.5280	2.5280	4.3304		3.7758	3.7758	1.7591	1.7591
H15	2.1769	3.8154	3.5084	2.9128	1.0889	2.7731	3.8824	4.8556	3.7799	2.7356	4.3311	3.6862	1.7573	3.7758		1.7607	3.1245	2.5816
H16	2.1769	3.8154	2.9128	3.5084	1.0889	2.7731	3.8824	4.8556	2.7356	3.7799	3.6862	4.3311	1.7573	3.7758	1.7607		2.5816	3.1245
H17	2.1758	4.1676	2.9705	3.5560	2.7751	1.0894	4.8426	4.9004	3.3518	4.2466	2.9732	3.7425	3.7795	1.7591	3.1245	2.5816		1.7595
H18	2.1758	4.1676	3.5560	2.9705	2.7751	1.0894	4.8426	4.9004	4.2466	3.3518	3.7425	2.9732	3.7795	1.7591	2.5816	3.1245	1.7595

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	89.395	C1	C3	H9	116.932
C1	C3	H11	112.014	C1	C4	C2	89.395
C1	C4	H10	116.932	C1	C4	H12	112.014
C1	C5	H13	111.714	C1	C5	H15	110.887
C1	C5	H16	110.887	C1	C6	H14	111.268
C1	C6	H17	111.077	C1	C6	H18	111.077
C2	C3	H9	117.360	C2	C3	H11	111.921
C2	C4	H10	117.360	C2	C4	H12	111.921
C3	C1	C4	88.156	C3	C1	C5	111.928
C3	C1	C6	116.348	C3	C2	C4	88.708
C3	C2	H7	112.539	C3	C2	H8	116.986
C4	C1	C5	111.928	C4	C1	C6	116.348
C4	C2	H7	112.539	C4	C2	H8	116.986
C5	C1	C6	110.524	H7	C2	H8	108.191
H9	C3	H11	108.316	H10	C4	H12	108.316
H13	C5	H15	107.645	H13	C5	H16	107.645
H14	C6	H17	107.772	H14	C6	H18	107.772
H15	C5	H16	107.894	H17	C6	H18	107.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.392
2	C	-0.340
3	C	-0.433
4	C	-0.433
5	C	-0.593
6	C	-0.564
7	H	0.157
8	H	0.170
9	H	0.171
10	H	0.171
11	H	0.165
12	H	0.165
13	H	0.168
14	H	0.164
15	H	0.161
16	H	0.161
17	H	0.159
18	H	0.159

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

	x	y	z	Total
	-0.013	0.019	0.000	0.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.108	0.362	0.000
y	0.362	-41.012	0.000
z	0.000	0.000	-40.653

Traceless
	x	y	z
x	0.724	0.362	0.000
y	0.362	-0.631	0.000
z	0.000	0.000	-0.093

Polar
3z²-r²	-0.187
x²-y²	0.904
xy	0.362
xz	0.000
yz	0.000

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

	x	y	z
x	9.226	-0.116	0.000
y	-0.116	10.091	0.000
z	0.000	0.000	9.275

<r²> (average value of r²) Å²

<r²>	143.008
(<r²>)^1/2	11.959

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

using model chemistry: HF/CEP-121G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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