CCCBDB calculation results Page

using model chemistry: HF/TZVP

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/TZVP

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

Geometric Data calculated at HF/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-234.243250
Energy at 298.15K	-234.257122
HF Energy	-234.243250
Nuclear repulsion energy	255.760557

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	2950	117.11
2	A'	3219	2925	45.99
3	A'	3217	2923	67.34
4	A'	3211	2918	11.21
5	A'	3199	2906	21.01
6	A'	3181	2890	21.77
7	A'	3155	2866	39.26
8	A'	3147	2860	32.14
9	A'	1641	1491	1.49
10	A'	1623	1475	2.47
11	A'	1612	1465	4.75
12	A'	1602	1456	0.02
13	A'	1544	1403	1.36
14	A'	1531	1391	7.82
15	A'	1442	1310	5.38
16	A'	1413	1284	1.41
17	A'	1337	1215	2.44
18	A'	1309	1190	0.77
19	A'	1081	982	0.30
20	A'	1056	960	0.31
21	A'	1019	926	0.24
22	A'	981	892	0.29
23	A'	937	851	0.19
24	A'	758	689	0.68
25	A'	649	590	0.75
26	A'	422	383	0.32
27	A'	372	338	0.01
28	A'	149	135	0.00
29	A"	3223	2929	20.58
30	A"	3211	2918	81.00
31	A"	3201	2908	8.73
32	A"	3178	2887	97.19
33	A"	1628	1479	5.80
34	A"	1605	1458	0.61
35	A"	1602	1456	3.57
36	A"	1403	1274	0.06
37	A"	1373	1247	0.43
38	A"	1333	1211	0.14
39	A"	1296	1177	1.51
40	A"	1179	1071	0.07
41	A"	1070	972	0.01
42	A"	998	907	2.00
43	A"	948	862	0.03
44	A"	848	771	0.00
45	A"	416	378	0.02
46	A"	324	294	0.01
47	A"	292	265	0.00
48	A"	242	219	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38710.4 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 35172.3 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 HF/TZVP

A	B	C
0.16682	0.10358	0.09463

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.402	0.000
C2	0.330	-1.735	0.000
C3	-0.089	-0.714	1.080
C4	-0.089	-0.714	-1.080
C5	1.215	1.196	0.000
C6	-1.288	1.339	0.000
H7	1.396	-1.923	0.000
H8	-0.182	-2.689	0.000
H9	0.578	-0.580	1.924
H10	0.578	-0.580	-1.924
H11	-1.086	-0.911	1.458
H12	-1.086	-0.911	-1.458
H13	2.081	0.542	0.000
H14	-2.220	0.784	0.000
H15	1.281	1.831	-0.878
H16	1.281	1.831	0.878
H17	-1.282	1.980	0.878
H18	-1.282	1.980	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1779	1.5531	1.5531	1.5267	1.5219	2.7589	3.0927	2.2609	2.2609	2.2010	2.2010	2.1744	2.1652	2.1656	2.1656	2.1642	2.1642
C2	2.1779		1.5438	1.5438	3.0619	3.4741	1.0830	1.0827	2.2576	2.2576	2.1930	2.1930	2.8723	3.5843	3.7941	3.7941	4.1438	4.1438
C3	1.5531	1.5438		2.1594	2.5524	2.6116	2.1983	2.2527	1.0843	3.0797	1.0844	2.7338	2.7296	2.8200	3.4913	2.8974	2.9535	3.5375
C4	1.5531	1.5438	2.1594		2.5524	2.6116	2.1983	2.2527	3.0797	1.0843	2.7338	1.0844	2.7296	2.8200	2.8974	3.4913	3.5375	2.9535
C5	1.5267	3.0619	2.5524	2.5524		2.5075	3.1240	4.1287	2.6947	2.6947	3.4438	3.4438	1.0851	3.4602	1.0862	1.0862	2.7610	2.7610
C6	1.5219	3.4741	2.6116	2.6116	2.5075		4.2246	4.1773	3.2969	3.2969	2.6889	2.6889	3.4622	1.0851	2.7590	2.7590	1.0867	1.0867
H7	2.7589	1.0830	2.1983	2.1983	3.1240	4.2246		1.7548	2.4845	2.4845	3.0514	3.0514	2.5577	4.5172	3.8573	3.8573	4.8143	4.8143
H8	3.0927	1.0827	2.2527	2.2527	4.1287	4.1773	1.7548		2.9542	2.9542	2.4707	2.4707	3.9446	4.0266	4.8317	4.8317	4.8765	4.8765
H9	2.2609	2.2576	1.0843	3.0797	2.6947	3.2969	2.4845	2.9542		3.8477	1.7595	3.7838	2.6865	3.6598	3.7632	2.7205	3.3333	4.2268
H10	2.2609	2.2576	3.0797	1.0843	2.6947	3.2969	2.4845	2.9542	3.8477		3.7838	1.7595	2.6865	3.6598	2.7205	3.7632	4.2268	3.3333
H11	2.2010	2.1930	1.0844	2.7338	3.4438	2.6889	3.0514	2.4707	1.7595	3.7838		2.9164	3.7768	2.5070	4.3104	3.6681	2.9551	3.7218
H12	2.2010	2.1930	2.7338	1.0844	3.4438	2.6889	3.0514	2.4707	3.7838	1.7595	2.9164		3.7768	2.5070	3.6681	4.3104	3.7218	2.9551
H13	2.1744	2.8723	2.7296	2.7296	1.0851	3.4622	2.5577	3.9446	2.6865	2.6865	3.7768	3.7768		4.3080	1.7538	1.7538	3.7618	3.7618
H14	2.1652	3.5843	2.8200	2.8200	3.4602	1.0851	4.5172	4.0266	3.6598	3.6598	2.5070	2.5070	4.3080		3.7583	3.7583	1.7553	1.7553
H15	2.1656	3.7941	3.4913	2.8974	1.0862	2.7590	3.8573	4.8317	3.7632	2.7205	4.3104	3.6681	1.7538	3.7583		1.7570	3.1105	2.5672
H16	2.1656	3.7941	2.8974	3.4913	1.0862	2.7590	3.8573	4.8317	2.7205	3.7632	3.6681	4.3104	1.7538	3.7583	1.7570		2.5672	3.1105
H17	2.1642	4.1438	2.9535	3.5375	2.7610	1.0867	4.8143	4.8765	3.3333	4.2268	2.9551	3.7218	3.7618	1.7553	3.1105	2.5672		1.7554
H18	2.1642	4.1438	3.5375	2.9535	2.7610	1.0867	4.8143	4.8765	4.2268	3.3333	3.7218	2.9551	3.7618	1.7553	2.5672	3.1105	1.7554

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	89.379	C1	C3	H9	116.900
C1	C3	H11	111.902	C1	C4	C2	89.379
C1	C4	H10	116.900	C1	C4	H12	111.902
C1	C5	H13	111.594	C1	C5	H15	110.823
C1	C5	H16	110.823	C1	C6	H14	111.202
C1	C6	H17	111.027	C1	C6	H18	111.027
C2	C3	H9	117.342	C2	C3	H11	111.926
C2	C4	H10	117.342	C2	C4	H12	111.926
C3	C1	C4	88.088	C3	C1	C5	111.941
C3	C1	C6	116.270	C3	C2	C4	88.754
C3	C2	H7	112.436	C3	C2	H8	117.030
C4	C1	C5	111.941	C4	C1	C6	116.270
C4	C2	H7	112.436	C4	C2	H8	117.030
C5	C1	C6	110.673	H7	C2	H8	108.246
H9	C3	H11	108.450	H10	C4	H12	108.450
H13	C5	H15	107.745	H13	C5	H16	107.745
H14	C6	H17	107.843	H14	C6	H18	107.843
H15	C5	H16	107.958	H17	C6	H18	107.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.417
2	C	-0.186
3	C	-0.313
4	C	-0.313
5	C	-0.340
6	C	-0.307
7	H	0.081
8	H	0.101
9	H	0.097
10	H	0.097
11	H	0.085
12	H	0.085
13	H	0.085
14	H	0.079
15	H	0.084
16	H	0.084
17	H	0.083
18	H	0.083

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

	x	y	z	Total
	-0.009	0.035	0.000	0.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.179	0.344	0.000
y	0.344	-41.032	0.000
z	0.000	0.000	-40.740

Traceless
	x	y	z
x	0.707	0.344	0.000
y	0.344	-0.572	0.000
z	0.000	0.000	-0.135

Polar
3z²-r²	-0.270
x²-y²	0.853
xy	0.344
xz	0.000
yz	0.000

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

	x	y	z
x	9.354	-0.132	0.000
y	-0.132	10.288	0.000
z	0.000	0.000	9.386

<r²> (average value of r²) Å²

<r²>	167.781
(<r²>)^1/2	12.953

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

using model chemistry: HF/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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