CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-40.265498
Energy at 298.15K	-40.278969
HF Energy	-39.773078
Nuclear repulsion energy	136.256897

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3045	144.92
2	A	3131	3025	31.42
3	A	3125	3020	76.10
4	A	3123	3017	68.60
5	A	3122	3017	11.20
6	A	3083	2980	47.63
7	A	3068	2965	21.71
8	A	3058	2955	74.74
9	A	3049	2946	80.52
10	A	3046	2944	33.00
11	A	3025	2923	27.59
12	A	3019	2917	56.45
13	A	1533	1481	5.38
14	A	1529	1478	4.25
15	A	1526	1475	6.53
16	A	1515	1464	3.29
17	A	1514	1463	0.97
18	A	1505	1455	2.66
19	A	1448	1399	6.08
20	A	1410	1362	0.06
21	A	1367	1321	3.80
22	A	1325	1281	0.35
23	A	1304	1260	2.25
24	A	1295	1251	0.83
25	A	1275	1232	0.02
26	A	1260	1218	0.06
27	A	1255	1213	0.25
28	A	1214	1173	0.30
29	A	1201	1161	1.01
30	A	1143	1104	0.91
31	A	1089	1053	0.44
32	A	1029	994	0.37
33	A	1011	977	3.80
34	A	993	960	1.71
35	A	953	921	0.55
36	A	923	892	4.38
37	A	918	887	3.10
38	A	876	847	1.37
39	A	824	796	0.49
40	A	789	763	0.10
41	A	763	737	2.89
42	A	686	663	4.60
43	A	412	398	0.18
44	A	361	349	0.25
45	A	235	227	0.07
46	A	200	194	0.04
47	A	152	147	0.01
48	A	113	109	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36972.7 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35726.7 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/CEP-31G

A	B	C
0.22749	0.07405	0.06578

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.466	0.266	-0.044
H2	2.820	0.060	0.990
H3	3.292	0.026	-0.748
H4	2.251	1.354	-0.124
C5	1.183	-0.581	-0.364
H6	1.419	-1.667	-0.266
H7	0.871	-0.406	-1.420
C8	-1.853	0.332	-0.552
H9	-2.908	0.644	-0.396
H10	-1.643	0.288	-1.642
C11	-0.732	1.149	0.241
H12	-1.149	1.633	1.151
H13	-0.141	1.895	-0.333
C14	-0.011	-0.237	0.588
H15	0.318	-0.349	1.648
C16	-1.366	-0.989	0.204
H17	-1.265	-1.916	-0.402
H18	-1.989	-1.201	1.100

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1124	1.1120	1.1119	1.5711	2.2101	2.2119	4.3498	5.3987	4.4095	3.3298	4.0454	3.0881	2.6055	2.8030	4.0407	4.3373	4.8284
H2	1.1124		1.8021	1.8002	2.2193	2.5545	3.1350	4.9289	5.9220	5.1868	3.7897	4.2724	3.7269	2.8746	2.6193	4.3869	4.7465	4.9731
H3	1.1120	1.8021		1.7995	2.2290	2.5710	2.5502	5.1584	6.2406	5.0228	4.2935	5.0906	3.9314	3.5730	3.8382	4.8623	4.9659	5.7287
H4	1.1119	1.8002	1.7995		2.2238	3.1371	2.5855	4.2514	5.2147	4.3139	3.0123	3.6419	2.4620	2.8558	3.1270	4.3227	4.8098	5.1000
C5	1.5711	2.2193	2.2290	2.2238		1.1155	1.1155	3.1758	4.2697	3.2210	2.6500	3.5542	2.8079	1.5648	2.2019	2.6430	2.7880	3.5478
H6	2.2101	2.5545	2.5710	3.1371	1.1155		1.7950	3.8450	4.9063	3.8844	3.5791	4.4150	3.8891	2.1952	2.5719	2.9047	2.6986	3.7010
H7	2.2119	3.1350	2.5502	2.5855	1.1155	1.7950		2.9522	4.0525	2.6171	2.7827	3.8528	2.7384	2.1996	3.1179	2.8250	2.8064	3.8936
C8	4.3498	4.9289	5.1584	4.2514	3.1758	3.8450	2.9522		1.1104	1.1104	1.5981	2.2560	2.3280	2.2405	3.1653	1.5985	2.3284	2.2584
H9	5.3987	5.9220	6.2406	5.2147	4.2697	4.9063	4.0525	1.1104		1.8101	2.3229	2.5429	3.0366	3.1838	3.9455	2.3240	3.0409	2.5465
H10	4.4095	5.1868	5.0228	4.3139	3.2210	3.8844	2.6171	1.1104	1.8101		2.2625	3.1391	2.5596	2.8133	3.8827	2.2614	2.5563	3.1391
C11	3.3298	3.7897	4.2935	3.0123	2.6500	3.5791	2.7827	1.5981	2.3229	2.2625		1.1117	1.1114	1.6000	2.3071	2.2302	3.1761	2.7999
H12	4.0454	4.2724	5.0906	3.6419	3.5542	4.4150	3.8528	2.2560	2.5429	3.1391	1.1117		1.8124	2.2603	2.5153	2.7965	3.8754	2.9568
H13	3.0881	3.7269	3.9314	2.4620	2.8079	3.8891	2.7384	2.3280	3.0366	2.5596	1.1114	1.8124		2.3260	3.0281	3.1790	3.9732	3.8798
C14	2.6055	2.8746	3.5730	2.8558	1.5648	2.1952	2.1996	2.2405	3.1838	2.8133	1.6000	2.2603	2.3260		1.1151	1.5973	2.3178	2.2597
H15	2.8030	2.6193	3.8382	3.1270	2.2019	2.5719	3.1179	3.1653	3.9455	3.8827	2.3071	2.5153	3.0281	1.1151		2.3092	3.0271	2.5199
C16	4.0407	4.3869	4.8623	4.3227	2.6430	2.9047	2.8250	1.5985	2.3240	2.2614	2.2302	2.7965	3.1790	1.5973	2.3092		1.1117	1.1117
H17	4.3373	4.7465	4.9659	4.8098	2.7880	2.6986	2.8064	2.3284	3.0409	2.5563	3.1761	3.8754	3.9732	2.3178	3.0271	1.1117		1.8140
H18	4.8284	4.9731	5.7287	5.1000	3.5478	3.7010	3.8936	2.2584	2.5465	3.1391	2.7999	2.9568	3.8798	2.2597	2.5199	1.1117	1.8140

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.535	C1	C5	H7	109.672
C1	C5	C14	112.376	H2	C1	H3	108.227
H2	C1	H4	108.057	H2	C1	C5	110.424
H3	C1	H4	108.024	H3	C1	C5	111.199
H4	C1	C5	110.798	C5	C14	C11	113.721
C5	C14	H15	109.349	C5	C14	C16	113.405
H6	C5	H7	107.140	H6	C5	C14	108.817
H7	C5	C14	109.158	C8	C11	H12	111.454
C8	C11	H13	117.318	C8	C11	C14	88.947
C8	C16	C14	89.027	C8	C16	H17	117.313
C8	C16	H18	111.617	H9	C8	H10	109.188
H9	C8	C11	116.957	H9	C8	C16	117.022
H10	C8	C11	112.042	H10	C8	C16	111.927
C11	C8	C16	88.485	C11	C14	H15	115.197
C11	C14	C16	88.460	H12	C11	H13	109.229
H12	C11	C14	111.666	H13	C11	C14	117.009
C14	C16	H17	116.507	C14	C16	H18	111.801
H15	C14	C16	115.565	H17	C16	H18	109.356

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)