CCCBDB calculation results Page

using model chemistry: wB97X-D/6-311G**

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 wB97X-D/6-311G**

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-235.836760
Energy at 298.15K	-235.850243
HF Energy	-235.836760
Nuclear repulsion energy	255.240837

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3006	72.39
2	A'	3115	2980	32.33
3	A'	3112	2976	52.70
4	A'	3108	2973	6.48
5	A'	3085	2951	31.45
6	A'	3067	2934	10.02
7	A'	3032	2901	33.39
8	A'	3027	2895	32.37
9	A'	1521	1454	3.18
10	A'	1502	1436	2.53
11	A'	1494	1429	7.36
12	A'	1479	1415	0.26
13	A'	1422	1360	4.14
14	A'	1410	1349	14.83
15	A'	1330	1272	7.44
16	A'	1314	1257	3.92
17	A'	1243	1189	0.62
18	A'	1209	1156	0.40
19	A'	1022	978	0.40
20	A'	996	953	0.89
21	A'	962	920	0.44
22	A'	933	892	0.36
23	A'	882	844	0.24
24	A'	722	690	1.14
25	A'	613	587	1.21
26	A'	403	385	0.34
27	A'	359	343	0.01
28	A'	151	144	0.01
29	A"	3119	2984	15.55
30	A"	3107	2971	45.00
31	A"	3098	2964	15.79
32	A"	3063	2930	79.21
33	A"	1514	1448	9.04
34	A"	1489	1424	0.14
35	A"	1475	1411	6.86
36	A"	1279	1223	0.29
37	A"	1262	1207	0.55
38	A"	1229	1175	0.28
39	A"	1194	1142	2.86
40	A"	1093	1045	0.07
41	A"	994	951	0.02
42	A"	959	918	2.26
43	A"	893	854	0.02
44	A"	788	754	0.15
45	A"	397	379	0.04
46	A"	307	293	0.01
47	A"	260	248	0.02
48	A"	209	200	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36690.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 35094.2 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 wB97X-D/6-311G**

A	B	C
0.16627	0.10348	0.09455

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.107	0.402	0.000
C2	0.414	-1.737	0.000
C3	-0.107	-0.686	1.124
C4	-0.107	-0.686	-1.124
C5	1.123	1.310	0.000
C6	-1.283	1.377	0.000
H7	1.345	-2.298	0.000
H8	-0.382	-2.475	0.000
H9	0.891	-0.959	1.464
H10	0.891	-0.959	-1.464
H11	-0.955	-1.353	1.143
H12	-0.955	-1.353	-1.143
H13	2.051	0.736	0.000
H14	-2.239	0.854	0.000
H15	1.131	1.948	-0.882
H16	1.131	1.948	0.882
H17	-1.256	2.016	0.882
H18	-1.256	2.016	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2009	1.5645	1.5645	1.5284	1.5285	3.0651	2.8898	2.2342	2.2342	2.2595	2.2595	2.1831	2.1801	2.1680	2.1680	2.1693	2.1693
C2	2.2009		1.6241	1.6241	3.1276	3.5465	1.0869	1.0858	1.7249	1.7249	1.8239	1.8239	2.9650	3.7082	3.8561	3.8561	4.2014	4.2014
C3	1.5645	1.6241		2.2480	2.5999	2.6281	2.4428	2.1302	1.0890	2.7872	1.0792	2.5103	2.8179	2.8607	3.5350	2.9208	2.9470	3.5566
C4	1.5645	1.6241	2.2480		2.5999	2.6281	2.4428	2.1302	2.7872	1.0890	2.5103	1.0792	2.8179	2.8607	2.9208	3.5350	3.5566	2.9470
C5	1.5284	3.1276	2.5999	2.5999		2.4073	3.6141	4.0727	2.7102	2.7102	3.5657	3.5657	1.0909	3.3931	1.0889	1.0889	2.6340	2.6340
C6	1.5285	3.5465	2.6281	2.6281	2.4073		4.5181	3.9560	3.5116	3.5116	2.9781	2.9781	3.3953	1.0900	2.6327	2.6327	1.0893	1.0893
H7	3.0651	1.0869	2.4428	2.4428	3.6141	4.5181		1.7362	2.0349	2.0349	2.7362	2.7362	3.1145	4.7727	4.3419	4.3419	5.1142	5.1142
H8	2.8898	1.0858	2.1302	2.1302	4.0727	3.9560	1.7362		2.4621	2.4621	1.7004	1.7004	4.0282	3.8116	4.7571	4.7571	4.6595	4.6595
H9	2.2342	1.7249	1.0890	2.7872	2.7102	3.5116	2.0349	2.4621		2.9282	1.9149	3.2184	2.5221	3.9027	3.7437	2.9749	3.7155	4.3553
H10	2.2342	1.7249	2.7872	1.0890	2.7102	3.5116	2.0349	2.4621	2.9282		3.2184	1.9149	2.5221	3.9027	2.9749	3.7437	4.3553	3.7155
H11	2.2595	1.8239	1.0792	2.5103	3.5657	2.9781	2.7362	1.7004	1.9149	3.2184		2.2851	3.8345	2.7975	4.3987	3.9138	3.3931	3.9424
H12	2.2595	1.8239	2.5103	1.0792	3.5657	2.9781	2.7362	1.7004	3.2184	1.9149	2.2851		3.8345	2.7975	3.9138	4.3987	3.9424	3.3931
H13	2.1831	2.9650	2.8179	2.8179	1.0909	3.3953	3.1145	4.0282	2.5221	2.5221	3.8345	3.8345		4.2918	1.7592	1.7592	3.6544	3.6544
H14	2.1801	3.7082	2.8607	2.8607	3.3931	1.0900	4.7727	3.8116	3.9027	3.9027	2.7975	2.7975	4.2918		3.6514	3.6514	1.7593	1.7593
H15	2.1680	3.8561	3.5350	2.9208	1.0889	2.6327	4.3419	4.7571	3.7437	2.9749	4.3987	3.9138	1.7592	3.6514		1.7638	2.9686	2.3880
H16	2.1680	3.8561	2.9208	3.5350	1.0889	2.6327	4.3419	4.7571	2.9749	3.7437	3.9138	4.3987	1.7592	3.6514	1.7638		2.3880	2.9686
H17	2.1693	4.2014	2.9470	3.5566	2.6340	1.0893	5.1142	4.6595	3.7155	4.3553	3.3931	3.9424	3.6544	1.7593	2.9686	2.3880		1.7634
H18	2.1693	4.2014	3.5566	2.9470	2.6340	1.0893	5.1142	4.6595	4.3553	3.7155	3.9424	3.3931	3.6544	1.7593	2.3880	2.9686	1.7634

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	87.280	C1	C3	H9	113.492
C1	C3	H11	116.246	C1	C4	C2	87.280
C1	C4	H10	113.492	C1	C4	H12	116.246
C1	C5	H13	111.823	C1	C5	H15	110.734
C1	C5	H16	110.734	C1	C6	H14	111.636
C1	C6	H17	110.813	C1	C6	H18	110.813
C2	C3	H9	76.129	C2	C3	H11	82.204
C2	C4	H10	76.129	C2	C4	H12	82.204
C3	C1	C4	91.854	C3	C1	C5	114.404
C3	C1	C6	116.352	C3	C2	C4	87.593
C3	C2	H7	127.479	C3	C2	H8	101.797
C4	C1	C5	114.404	C4	C1	C6	116.352
C4	C2	H7	127.479	C4	C2	H8	101.797
C5	C1	C6	103.905	H7	C2	H8	106.089
H9	C3	H11	124.060	H10	C4	H12	124.060
H13	C5	H15	107.613	H13	C5	H16	107.613
H14	C6	H17	107.670	H14	C6	H18	107.670
H15	C5	H16	108.170	H17	C6	H18	108.085

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.291
2	C	-0.235
3	C	-0.179
4	C	-0.179
5	C	-0.255
6	C	-0.252
7	H	0.123
8	H	0.119
9	H	0.118
10	H	0.118
11	H	0.118
12	H	0.118
13	H	0.110
14	H	0.107
15	H	0.115
16	H	0.115
17	H	0.114
18	H	0.114

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

	x	y	z	Total
	-0.014	0.037	0.000	0.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.796	0.343	0.000
y	0.343	-40.634	0.000
z	0.000	0.000	-40.447

Traceless
	x	y	z
x	0.744	0.343	0.000
y	0.343	-0.512	0.000
z	0.000	0.000	-0.232

Polar
3z²-r²	-0.465
x²-y²	0.838
xy	0.343
xz	0.000
yz	0.000

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

	x	y	z
x	9.617	-0.131	0.000
y	-0.131	10.489	0.000
z	0.000	0.000	9.524

<r²> (average value of r²) Å²

<r²>	167.858
(<r²>)^1/2	12.956

	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: wB97X-D/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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