CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-235.129122
Energy at 298.15K	-235.142779
HF Energy	-234.222208
Nuclear repulsion energy	249.241506

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3016	61.24
2	A	3161	3004	40.64
3	A	3158	3001	33.79
4	A	3153	2996	4.99
5	A	3147	2991	16.12
6	A	3111	2956	52.07
7	A	3106	2952	8.26
8	A	3092	2938	25.83
9	A	3086	2933	63.03
10	A	3079	2926	19.93
11	A	3070	2917	21.81
12	A	3059	2907	21.99
13	A	1530	1454	3.19
14	A	1525	1449	4.45
15	A	1520	1444	6.41
16	A	1505	1430	3.75
17	A	1501	1426	0.10
18	A	1492	1418	2.48
19	A	1425	1354	4.69
20	A	1408	1338	0.21
21	A	1352	1285	3.93
22	A	1316	1251	0.41
23	A	1295	1230	2.70
24	A	1290	1226	1.21
25	A	1270	1207	0.16
26	A	1260	1197	0.12
27	A	1259	1197	0.03
28	A	1203	1143	0.06
29	A	1192	1133	0.87
30	A	1144	1087	0.74
31	A	1105	1050	0.13
32	A	1048	996	0.06
33	A	1019	968	0.22
34	A	1012	961	2.41
35	A	970	922	0.33
36	A	949	902	1.43
37	A	938	891	1.17
38	A	890	845	0.61
39	A	839	798	0.38
40	A	785	746	0.24
41	A	771	733	1.34
42	A	667	634	2.85
43	A	422	401	0.09
44	A	369	351	0.12
45	A	254	241	0.06
46	A	217	206	0.02
47	A	182	173	0.03
48	A	118	112	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37219.4 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 35365.9 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 MP2/6-311G**

A	B	C
0.23671	0.07878	0.07040

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.390	0.257	-0.051
H2	2.739	0.072	0.970
H3	3.204	0.008	-0.738
H4	2.184	1.327	-0.148
C5	1.138	-0.570	-0.347
H6	1.370	-1.639	-0.253
H7	0.822	-0.407	-1.386
C8	-1.752	0.326	-0.582
H9	-2.797	0.644	-0.531
H10	-1.453	0.264	-1.631
C11	-0.716	1.113	0.261
H12	-1.179	1.548	1.152
H13	-0.121	1.881	-0.243
C14	-0.019	-0.238	0.591
H15	0.308	-0.366	1.630
C16	-1.345	-0.947	0.203
H17	-1.263	-1.889	-0.349
H18	-1.987	-1.096	1.076

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0949	1.0941	1.0943	1.5293	2.1620	2.1632	4.1762	5.2228	4.1544	3.2363	3.9814	2.9961	2.5415	2.7473	3.9319	4.2465	4.7178
H2	1.0949		1.7718	1.7699	2.1701	2.5094	3.0745	4.7580	5.7634	4.9363	3.6767	4.1906	3.5943	2.8008	2.5565	4.2778	4.6472	4.8690
H3	1.0941	1.7718		1.7692	2.1810	2.5120	2.5026	4.9687	6.0377	4.7481	4.1932	5.0156	3.8479	3.4950	3.7597	4.7421	4.8682	5.6087
H4	1.0943	1.7699	1.7692		2.1756	3.0775	2.5288	4.0842	5.0415	4.0687	2.9359	3.6120	2.3719	2.8012	3.0896	4.2125	4.7183	4.9765
C5	1.5293	2.1701	2.1810	2.1756		1.0978	1.0981	3.0346	4.1213	3.0087	2.5761	3.4784	2.7570	1.5257	2.1535	2.5702	2.7388	3.4736
H6	2.1620	2.5094	2.5120	3.0775	1.0978		1.7605	3.7037	4.7591	3.6720	3.4910	4.3162	3.8225	2.1460	2.5091	2.8383	2.6462	3.6514
H7	2.1632	3.0745	2.5026	2.5288	1.0981	1.7605		2.7954	3.8646	2.3845	2.7184	3.7776	2.7262	2.1553	3.0598	2.7409	2.7600	3.7989
C8	4.1762	4.7580	4.9687	4.0842	3.0346	3.7037	2.7954		1.0929	1.0930	1.5501	2.1966	2.2789	2.1670	3.1005	1.5502	2.2805	2.1970
H9	5.2228	5.7634	6.0377	5.0415	4.1213	4.7591	3.8646	1.0929		1.7781	2.2752	2.5026	2.9620	3.1224	3.9148	2.2756	2.9669	2.5032
H10	4.1544	4.9363	4.7481	4.0687	3.0087	3.6720	2.3845	1.0930	1.7781		2.2008	3.0769	2.5132	2.6911	3.7587	2.2000	2.5122	3.0762
C11	3.2363	3.6767	4.1932	2.9359	2.5761	3.4910	2.7184	1.5501	2.2752	2.2008		1.0944	1.0945	1.5552	2.2602	2.1548	3.1119	2.6760
H12	3.9814	4.1906	5.0156	3.6120	3.4784	4.3162	3.7776	2.1966	2.5026	3.0769	1.0944		1.7824	2.2021	2.4705	2.6746	3.7515	2.7657
H13	2.9961	3.5943	3.8479	2.3719	2.7570	3.8225	2.7262	2.2789	2.9620	2.5132	1.0945	1.7824		2.2792	2.9564	3.1138	3.9406	3.7533
C14	2.5415	2.8008	3.4950	2.8012	1.5257	2.1460	2.1553	2.1670	3.1224	2.6911	1.5552	2.2021	2.2792		1.0968	1.5527	2.2710	2.2012
H15	2.7473	2.5565	3.7597	3.0896	2.1535	2.5091	3.0598	3.1005	3.9148	3.7587	2.2602	2.4705	2.9564	1.0968		2.2594	2.9503	2.4710
C16	3.9319	4.2778	4.7421	4.2125	2.5702	2.8383	2.7409	1.5502	2.2756	2.2000	2.1548	2.6746	3.1138	1.5527	2.2594		1.0950	1.0944
H17	4.2465	4.6472	4.8682	4.7183	2.7388	2.6462	2.7600	2.2805	2.9669	2.5122	3.1119	3.7515	3.9406	2.2710	2.9503	1.0950		1.7852
H18	4.7178	4.8690	5.6087	4.9765	3.4736	3.6514	3.7989	2.1970	2.5032	3.0762	2.6760	2.7657	3.7533	2.2012	2.4710	1.0944	1.7852

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.670	C1	C5	H7	109.748
C1	C5	C14	112.593	H2	C1	H3	108.079
H2	C1	H4	107.900	H2	C1	C5	110.487
H3	C1	H4	107.888	H3	C1	C5	111.398
H4	C1	C5	110.955	C5	C14	C11	113.475
C5	C14	H15	109.319	C5	C14	C16	113.217
H6	C5	H7	106.590	H6	C5	C14	108.675
H7	C5	C14	109.380	C8	C11	H12	111.155
C8	C11	H13	117.994	C8	C11	C14	88.509
C8	C16	C14	88.597	C8	C16	H17	118.096
C8	C16	H18	111.182	H9	C8	H10	108.861
H9	C8	C11	117.778	H9	C8	C16	117.812
H10	C8	C11	111.571	H10	C8	C16	111.507
C11	C8	C16	88.059	C11	C14	H15	115.848
C11	C14	C16	87.790	H12	C11	H13	109.037
H12	C11	C14	111.243	H13	C11	C14	117.621
C14	C16	H17	117.071	C14	C16	H18	111.339
H15	C14	C16	115.962	H17	C16	H18	109.245

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: MP2/6-311G**

States and conformations

	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 C6H12 (Ethylcyclobutane)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)