CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

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

	hartrees
Energy at 0K	-235.886733
Energy at 298.15K	-235.900101
HF Energy	-235.886733
Nuclear repulsion energy	254.343883

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3004	83.70
2	A'	3100	2983	54.19
3	A'	3097	2981	34.77
4	A'	3090	2974	16.54
5	A'	3067	2952	43.90
6	A'	3047	2932	12.59
7	A'	3025	2912	43.63
8	A'	3020	2907	44.65
9	A'	1527	1470	2.04
10	A'	1520	1463	1.76
11	A'	1510	1453	6.04
12	A'	1496	1439	0.11
13	A'	1427	1374	1.04
14	A'	1410	1357	7.47
15	A'	1317	1268	5.83
16	A'	1302	1253	3.63
17	A'	1232	1186	1.94
18	A'	1208	1163	0.54
19	A'	1009	971	0.17
20	A'	986	949	0.61
21	A'	948	913	0.19
22	A'	920	886	0.19
23	A'	871	838	0.19
24	A'	704	678	0.93
25	A'	595	573	1.18
26	A'	384	369	0.62
27	A'	338	325	0.02
28	A'	161	155	0.00
29	A"	3097	2981	44.65
30	A"	3094	2978	36.17
31	A"	3089	2974	9.82
32	A"	3042	2928	103.36
33	A"	1525	1467	7.58
34	A"	1502	1445	0.09
35	A"	1491	1435	2.39
36	A"	1280	1232	0.32
37	A"	1258	1211	0.13
38	A"	1226	1180	0.02
39	A"	1185	1140	1.60
40	A"	1088	1048	0.04
41	A"	984	947	0.00
42	A"	947	911	2.06
43	A"	878	845	0.00
44	A"	785	756	0.16
45	A"	377	362	0.00
46	A"	292	281	0.01
47	A"	261	251	0.00
48	A"	223	214	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36525.7 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 35156.0 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 TPSSh/6-31+G**

A	B	C
0.16533	0.10269	0.09371

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.095	0.404	0.000
C2	0.353	-1.737	0.000
C3	-0.095	-0.721	1.084
C4	-0.095	-0.721	-1.084
C5	1.218	1.198	0.000
C6	-1.297	1.349	0.000
H7	1.436	-1.899	0.000
H8	-0.141	-2.713	0.000
H9	0.567	-0.576	1.946
H10	0.567	-0.576	-1.946
H11	-1.105	-0.931	1.454
H12	-1.105	-0.931	-1.454
H13	2.089	0.532	0.000
H14	-2.239	0.788	0.000
H15	1.285	1.838	-0.888
H16	1.285	1.838	0.888
H17	-1.289	1.996	0.887
H18	-1.289	1.996	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1873	1.5627	1.5627	1.5339	1.5295	2.7653	3.1174	2.2773	2.2773	2.2173	2.2173	2.1875	2.1785	2.1792	2.1792	2.1784	2.1784
C2	2.1873		1.5518	1.5518	3.0589	3.4995	1.0945	1.0941	2.2754	2.2754	2.2108	2.2108	2.8561	3.6187	3.7995	3.7995	4.1729	4.1729
C3	1.5627	1.5518		2.1687	2.5651	2.6282	2.2148	2.2683	1.0960	3.1049	1.0958	2.7396	2.7411	2.8375	3.5133	2.9142	2.9741	3.5625
C4	1.5627	1.5518	2.1687		2.5651	2.6282	2.2148	2.2683	3.1049	1.0960	2.7396	1.0958	2.7411	2.8375	2.9142	3.5133	3.5625	2.9741
C5	1.5339	3.0589	2.5651	2.5651		2.5201	3.1041	4.1397	2.7122	2.7122	3.4699	3.4699	1.0965	3.4814	1.0969	1.0969	2.7767	2.7767
C6	1.5295	3.4995	2.6282	2.6282	2.5201		4.2449	4.2234	3.3123	3.3123	2.7110	2.7110	3.4839	1.0962	2.7745	2.7745	1.0973	1.0973
H7	2.7653	1.0945	2.2148	2.2148	3.1041	4.2449		1.7741	2.5077	2.5077	3.0828	3.0828	2.5167	4.5524	3.8441	3.8441	4.8351	4.8351
H8	3.1174	1.0941	2.2683	2.2683	4.1397	4.2234	1.7741		2.9751	2.9751	2.4933	2.4933	3.9367	4.0816	4.8511	4.8511	4.9268	4.9268
H9	2.2773	2.2754	1.0960	3.1049	2.7122	3.3123	2.5077	2.9751		3.8914	1.7789	3.8049	2.7072	3.6776	3.7914	2.7323	3.3443	4.2527
H10	2.2773	2.2754	3.1049	1.0960	2.7122	3.3123	2.5077	2.9751	3.8914		3.8049	1.7789	2.7072	3.6776	2.7323	3.7914	4.2527	3.3443
H11	2.2173	2.2108	1.0958	2.7396	3.4699	2.7110	3.0828	2.4933	1.7789	3.8049		2.9071	3.8018	2.5210	4.3433	3.7016	2.9868	3.7518
H12	2.2173	2.2108	2.7396	1.0958	3.4699	2.7110	3.0828	2.4933	3.8049	1.7789	2.9071		3.8018	2.5210	3.7016	4.3433	3.7518	2.9868
H13	2.1875	2.8561	2.7411	2.7411	1.0965	3.4839	2.5167	3.9367	2.7072	2.7072	3.8018	3.8018		4.3359	1.7725	1.7725	3.7873	3.7873
H14	2.1785	3.6187	2.8375	2.8375	3.4814	1.0962	4.5524	4.0816	3.6776	3.6776	2.5210	2.5210	4.3359		3.7832	3.7832	1.7738	1.7738
H15	2.1792	3.7995	3.5133	2.9142	1.0969	2.7745	3.8441	4.8511	3.7914	2.7323	4.3433	3.7016	1.7725	3.7832		1.7756	3.1308	2.5794
H16	2.1792	3.7995	2.9142	3.5133	1.0969	2.7745	3.8441	4.8511	2.7323	3.7914	3.7016	4.3433	1.7725	3.7832	1.7756		2.5794	3.1308
H17	2.1784	4.1729	2.9741	3.5625	2.7767	1.0973	4.8351	4.9268	3.3443	4.2527	2.9868	3.7518	3.7873	1.7738	3.1308	2.5794		1.7733
H18	2.1784	4.1729	3.5625	2.9741	2.7767	1.0973	4.8351	4.9268	4.2527	3.3443	3.7518	2.9868	3.7873	1.7738	2.5794	3.1308	1.7733

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	89.222	C1	C3	H9	116.769
C1	C3	H11	111.834	C1	C4	C2	89.222
C1	C4	H10	116.769	C1	C4	H12	111.834
C1	C5	H13	111.456	C1	C5	H15	110.762
C1	C5	H16	110.762	C1	C6	H14	111.064
C1	C6	H17	110.984	C1	C6	H18	110.984
C2	C3	H9	117.452	C2	C3	H11	112.089
C2	C4	H10	117.452	C2	C4	H12	112.089
C3	C1	C4	87.879	C3	C1	C5	111.863
C3	C1	C6	116.412	C3	C2	C4	88.655
C3	C2	H7	112.494	C3	C2	H8	116.975
C4	C1	C5	111.863	C4	C1	C6	116.412
C4	C2	H7	112.494	C4	C2	H8	116.975
C5	C1	C6	110.706	H7	C2	H8	108.316
H9	C3	H11	108.504	H10	C4	H12	108.504
H13	C5	H15	107.828	H13	C5	H16	107.828
H14	C6	H17	107.930	H14	C6	H18	107.930
H15	C5	H16	108.067	H17	C6	H18	107.807

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.663
2	C	-0.235
3	C	-0.479
4	C	-0.479
5	C	-0.677
6	C	-0.563
7	H	0.152
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.146
12	H	0.146
13	H	0.149
14	H	0.145
15	H	0.151
16	H	0.151
17	H	0.148
18	H	0.148

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

	x	y	z	Total
	-0.013	0.012	0.000	0.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.054	-0.198	0.000
y	-0.198	11.071	0.000
z	0.000	0.000	10.046

<r²> (average value of r²) Å²

<r²>	169.142
(<r²>)^1/2	13.005

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H6(CH3)2 (1,1-dimethylcyclobutane)

using model chemistry: TPSSh/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)