CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-234.981467
Energy at 298.15K	-234.995167
HF Energy	-234.166234
Nuclear repulsion energy	249.548873

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3011	38.30
2	A	3194	3010	58.98
3	A	3190	3006	22.30
4	A	3176	2992	4.83
5	A	3171	2987	14.85
6	A	3136	2954	48.18
7	A	3131	2950	9.00
8	A	3118	2938	21.94
9	A	3113	2933	56.12
10	A	3104	2924	31.58
11	A	3102	2923	7.77
12	A	3086	2907	18.49
13	A	1576	1485	2.89
14	A	1569	1479	4.44
15	A	1564	1474	6.04
16	A	1552	1463	1.50
17	A	1548	1459	1.78
18	A	1538	1449	2.01
19	A	1470	1385	5.11
20	A	1441	1358	0.23
21	A	1387	1306	4.35
22	A	1344	1267	0.24
23	A	1327	1251	2.18
24	A	1321	1245	0.86
25	A	1297	1222	0.08
26	A	1290	1216	0.01
27	A	1285	1211	0.19
28	A	1229	1158	0.17
29	A	1223	1152	0.92
30	A	1169	1101	1.19
31	A	1123	1059	0.10
32	A	1065	1004	0.09
33	A	1038	978	0.26
34	A	1031	971	3.51
35	A	991	934	0.40
36	A	969	913	1.62
37	A	958	903	1.20
38	A	902	850	0.96
39	A	852	803	0.40
40	A	800	754	0.39
41	A	784	739	1.92
42	A	684	645	3.61
43	A	431	406	0.16
44	A	375	354	0.21
45	A	258	243	0.08
46	A	224	211	0.04
47	A	173	163	0.02
48	A	123	116	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37814.8 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 35629.1 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=FULL/6-31G*

A	B	C
0.23888	0.07876	0.07025

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.390	0.258	-0.050
H2	2.739	0.084	0.972
H3	3.206	0.004	-0.732
H4	2.188	1.328	-0.156
C5	1.143	-0.568	-0.343
H6	1.377	-1.636	-0.244
H7	0.834	-0.417	-1.385
C8	-1.765	0.324	-0.565
H9	-2.810	0.637	-0.486
H10	-1.501	0.270	-1.624
C11	-0.716	1.110	0.251
H12	-1.160	1.564	1.142
H13	-0.128	1.872	-0.270
C14	-0.019	-0.233	0.583
H15	0.303	-0.356	1.624
C16	-1.337	-0.948	0.199
H17	-1.252	-1.883	-0.365
H18	-1.971	-1.124	1.073

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0942	1.0937	1.0935	1.5248	2.1570	2.1585	4.1874	5.2317	4.1974	3.2349	3.9657	2.9989	2.5386	2.7451	3.9250	4.2365	4.7106
H2	1.0942		1.7688	1.7674	2.1685	2.5082	3.0718	4.7650	5.7637	4.9752	3.6757	4.1734	3.5999	2.8031	2.5595	4.2747	4.6458	4.8632
H3	1.0937	1.7688		1.7670	2.1767	2.5047	2.4965	4.9847	6.0544	4.7988	4.1926	5.0011	3.8503	3.4908	3.7561	4.7342	4.8549	5.5977
H4	1.0935	1.7674	1.7670		2.1734	3.0742	2.5274	4.0992	5.0561	4.1089	2.9410	3.5986	2.3820	2.8025	3.0918	4.2107	4.7102	4.9819
C5	1.5248	2.1685	2.1767	2.1734		1.0975	1.0976	3.0496	4.1346	3.0553	2.5738	3.4717	2.7526	1.5222	2.1489	2.5660	2.7317	3.4651
H6	2.1570	2.5082	2.5047	3.0742	1.0975		1.7563	3.7171	4.7702	3.7181	3.4880	4.3122	3.8176	2.1443	2.5056	2.8344	2.6433	3.6338
H7	2.1585	3.0718	2.4965	2.5274	1.0976	1.7563		2.8241	3.8979	2.4457	2.7221	3.7795	2.7218	2.1522	3.0561	2.7390	2.7459	3.7960
C8	4.1874	4.7650	4.9847	4.0992	3.0496	3.7171	2.8241		1.0934	1.0931	1.5438	2.1953	2.2726	2.1625	3.0875	1.5438	2.2741	2.1956
H9	5.2317	5.7637	6.0544	5.0561	4.1346	4.7702	3.8979	1.0934		1.7724	2.2692	2.4969	2.9602	3.1128	3.8902	2.2697	2.9650	2.4975
H10	4.1974	4.9752	4.7988	4.1089	3.0553	3.7181	2.4457	1.0931	1.7724		2.1992	3.0731	2.5070	2.7057	3.7684	2.1988	2.5066	3.0726
C11	3.2349	3.6757	4.1926	2.9410	2.5738	3.4880	2.7221	1.5438	2.2692	2.1992		1.0943	1.0948	1.5494	2.2529	2.1497	3.1018	2.6905
H12	3.9657	4.1734	5.0011	3.5986	3.4717	4.3122	3.7795	2.1953	2.4969	3.0731	1.0943		1.7758	2.2012	2.4618	2.6889	3.7631	2.8084
H13	2.9989	3.5999	3.8503	2.3820	2.7526	3.8176	2.7218	2.2726	2.9602	2.5070	1.0948	1.7758		2.2742	2.9565	3.1037	3.9206	3.7651
C14	2.5386	2.8031	3.4908	2.8025	1.5222	2.1443	2.1522	2.1625	3.1128	2.7057	1.5494	2.2012	2.2742		1.0972	1.5474	2.2670	2.2010
H15	2.7451	2.5595	3.7561	3.0918	2.1489	2.5056	3.0561	3.0875	3.8902	3.7684	2.2529	2.4618	2.9565	1.0972		2.2519	2.9506	2.4626
C16	3.9250	4.2747	4.7342	4.2107	2.5660	2.8344	2.7390	1.5438	2.2697	2.1988	2.1497	2.6889	3.1037	1.5474	2.2519		1.0952	1.0943
H17	4.2365	4.6458	4.8549	4.7102	2.7317	2.6433	2.7459	2.2741	2.9650	2.5066	3.1018	3.7631	3.9206	2.2670	2.9506	1.0952		1.7782
H18	4.7106	4.8632	5.5977	4.9819	3.4651	3.6338	3.7960	2.1956	2.4975	3.0726	2.6905	2.8084	3.7651	2.2010	2.4626	1.0943	1.7782

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.600	C1	C5	H7	109.715
C1	C5	C14	112.843	H2	C1	H3	107.885
H2	C1	H4	107.776	H2	C1	C5	110.710
H3	C1	H4	107.777	H3	C1	C5	111.394
H4	C1	C5	111.144	C5	C14	C11	113.845
C5	C14	H15	109.164	C5	C14	C16	113.426
H6	C5	H7	106.278	H6	C5	C14	108.789
H7	C5	C14	109.398	C8	C11	H12	111.506
C8	C11	H13	117.918	C8	C11	C14	88.713
C8	C16	C14	88.781	C8	C16	H17	118.018
C8	C16	H18	111.527	H9	C8	H10	108.310
H9	C8	C11	117.722	H9	C8	C16	117.760
H10	C8	C11	111.892	H10	C8	C16	111.854
C11	C8	C16	88.250	C11	C14	H15	115.634
C11	C14	C16	87.919	H12	C11	H13	108.430
H12	C11	C14	111.585	H13	C11	C14	117.621
C14	C16	H17	117.120	C14	C16	H18	111.699
H15	C14	C16	115.696	H17	C16	H18	108.606

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)