CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-234.612421
Energy at 298.15K	-234.625939
HF Energy	-234.086725
Nuclear repulsion energy	244.039472

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3027	95.58
2	A	3121	3006	28.38
3	A	3116	3001	38.71
4	A	3115	3000	67.96
5	A	3114	2999	7.82
6	A	3073	2960	33.06
7	A	3067	2954	47.77
8	A	3057	2944	38.57
9	A	3049	2937	70.65
10	A	3046	2934	21.06
11	A	3015	2904	21.41
12	A	3011	2900	46.28
13	A	1544	1487	7.33
14	A	1540	1483	9.06
15	A	1536	1479	1.98
16	A	1523	1466	2.58
17	A	1522	1466	1.77
18	A	1514	1458	4.44
19	A	1454	1400	8.26
20	A	1413	1361	0.08
21	A	1378	1328	2.60
22	A	1329	1280	0.87
23	A	1309	1261	3.03
24	A	1300	1252	1.35
25	A	1289	1242	0.06
26	A	1263	1217	0.19
27	A	1260	1214	0.53
28	A	1228	1182	0.32
29	A	1203	1158	1.15
30	A	1148	1105	1.10
31	A	1089	1049	0.49
32	A	1033	995	1.28
33	A	1020	982	3.53
34	A	992	955	1.82
35	A	948	913	0.51
36	A	921	887	4.99
37	A	915	881	1.82
38	A	888	855	1.24
39	A	831	801	0.56
40	A	797	768	0.16
41	A	769	741	3.05
42	A	693	668	4.28
43	A	417	402	0.19
44	A	368	354	0.22
45	A	240	231	0.07
46	A	206	198	0.05
47	A	159	153	0.02
48	A	112	108	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37037.7 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 35671.1 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/LANL2DZ

A	B	C
0.22960	0.07498	0.06663

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.451	0.264	-0.044
H2	2.796	0.068	0.988
H3	3.275	0.015	-0.738
H4	2.241	1.345	-0.137
C5	1.174	-0.578	-0.361
H6	1.411	-1.658	-0.269
H7	0.861	-0.399	-1.411
C8	-1.837	0.332	-0.555
H9	-2.886	0.644	-0.412
H10	-1.614	0.286	-1.635
C11	-0.727	1.142	0.245
H12	-1.147	1.619	1.149
H13	-0.138	1.887	-0.321
C14	-0.011	-0.238	0.587
H15	0.318	-0.353	1.640
C16	-1.362	-0.983	0.204
H17	-1.264	-1.906	-0.397
H18	-1.986	-1.186	1.093

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1061	1.1055	1.1054	1.5619	2.1967	2.1985	4.3183	5.3626	4.3653	3.3096	4.0258	3.0678	2.5903	2.7869	4.0188	4.3163	4.8037
H2	1.1061		1.7915	1.7904	2.2068	2.5455	3.1172	4.8902	5.8802	5.1363	3.7576	4.2406	3.6919	2.8518	2.5972	4.3599	4.7221	4.9446
H3	1.1055	1.7915		1.7890	2.2155	2.5483	2.5402	5.1250	6.2015	4.9786	4.2725	5.0687	3.9150	3.5519	3.8123	4.8355	4.9404	5.6980
H4	1.1054	1.7904	1.7890		2.2106	3.1183	2.5626	4.2221	5.1815	4.2693	2.9991	3.6344	2.4463	2.8461	3.1209	4.3027	4.7874	5.0774
C5	1.5619	2.2068	2.2155	2.2106		1.1092	1.1098	3.1511	4.2398	3.1848	2.6344	3.5349	2.7926	1.5552	2.1880	2.6291	2.7761	3.5307
H6	2.1967	2.5455	2.5483	3.1183	1.1092		1.7861	3.8190	4.8759	3.8461	3.5599	4.3920	3.8685	2.1838	2.5573	2.8921	2.6886	3.6894
H7	2.1985	3.1172	2.5402	2.5626	1.1098	1.7861		2.9232	4.0153	2.5781	2.7637	3.8286	2.7223	2.1859	3.0989	2.8086	2.7955	3.8719
C8	4.3183	4.8902	5.1250	4.2221	3.1511	3.8190	2.9232		1.1036	1.1041	1.5898	2.2437	2.3150	2.2280	3.1507	1.5904	2.3159	2.2451
H9	5.3626	5.8802	6.2015	5.1815	4.2398	4.8759	4.0153	1.1036		1.8001	2.3109	2.5318	3.0175	3.1690	3.9327	2.3124	3.0223	2.5343
H10	4.3653	5.1363	4.9786	4.2693	3.1848	3.8461	2.5781	1.1041	1.8001		2.2484	3.1221	2.5439	2.7903	3.8556	2.2481	2.5420	3.1219
C11	3.3096	3.7576	4.2725	2.9991	2.6344	3.5599	2.7637	1.5898	2.3109	2.2484		1.1052	1.1053	1.5924	2.2964	2.2182	3.1612	2.7790
H12	4.0258	4.2406	5.0687	3.6344	3.5349	4.3920	3.8286	2.2437	2.5318	3.1221	1.1052		1.8033	2.2485	2.5052	2.7763	3.8508	2.9276
H13	3.0678	3.6919	3.9150	2.4463	2.7926	3.8685	2.7223	2.3150	3.0175	2.5439	1.1053	1.8033		2.3144	3.0116	3.1636	3.9575	3.8541
C14	2.5903	2.8518	3.5519	2.8461	1.5552	2.1838	2.1859	2.2280	3.1690	2.7903	1.5924	2.2485	2.3144		1.1084	1.5897	2.3068	2.2481
H15	2.7869	2.5972	3.8123	3.1209	2.1880	2.5573	3.0989	3.1507	3.9327	3.8556	2.2964	2.5052	3.0116	1.1084		2.2976	3.0099	2.5094
C16	4.0188	4.3599	4.8355	4.3027	2.6291	2.8921	2.8086	1.5904	2.3124	2.2481	2.2182	2.7763	3.1636	1.5897	2.2976		1.1058	1.1052
H17	4.3163	4.7221	4.9404	4.7874	2.7761	2.6886	2.7955	2.3159	3.0223	2.5420	3.1612	3.8508	3.9575	2.3068	3.0099	1.1058		1.8054
H18	4.8037	4.9446	5.6980	5.0774	3.5307	3.6894	3.8719	2.2451	2.5343	3.1219	2.7790	2.9276	3.8541	2.2481	2.5094	1.1052	1.8054

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.483	C1	C5	H7	109.589
C1	C5	C14	112.402	H2	C1	H3	108.202
H2	C1	H4	108.114	H2	C1	C5	110.444
H3	C1	H4	108.026	H3	C1	C5	111.160
H4	C1	C5	110.785	C5	C14	C11	113.639
C5	C14	H15	109.314	C5	C14	C16	113.433
H6	C5	H7	107.205	H6	C5	C14	108.945
H7	C5	C14	109.078	C8	C11	H12	111.452
C8	C11	H13	117.264	C8	C11	C14	88.876
C8	C16	C14	88.949	C8	C16	H17	117.263
C8	C16	H18	111.527	H9	C8	H10	109.253
H9	C8	C11	117.035	H9	C8	C16	117.119
H10	C8	C11	111.895	H10	C8	C16	111.830
C11	C8	C16	88.456	C11	C14	H15	115.312
C11	C14	C16	88.386	H12	C11	H13	109.331
H12	C11	C14	111.646	H13	C11	C14	117.019
C14	C16	H17	116.543	C14	C16	H18	111.808
H15	C14	C16	115.611	H17	C16	H18	109.487

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)