CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-235.151626
Energy at 298.15K	-235.165285
HF Energy	-234.205653
Nuclear repulsion energy	249.378197

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3009	62.57
2	A	3168	3000	43.86
3	A	3163	2996	30.42
4	A	3156	2989	4.38
5	A	3150	2983	16.20
6	A	3115	2950	48.45
7	A	3110	2945	12.72
8	A	3096	2932	29.31
9	A	3090	2927	64.04
10	A	3081	2918	25.27
11	A	3077	2914	18.72
12	A	3064	2902	21.55
13	A	1554	1472	4.38
14	A	1544	1462	8.17
15	A	1540	1459	9.02
16	A	1527	1447	3.96
17	A	1525	1444	0.87
18	A	1514	1433	4.74
19	A	1446	1370	8.20
20	A	1420	1345	0.17
21	A	1367	1295	2.82
22	A	1328	1258	0.05
23	A	1302	1233	4.65
24	A	1298	1230	2.27
25	A	1279	1211	0.18
26	A	1270	1202	0.11
27	A	1268	1201	0.03
28	A	1212	1148	0.11
29	A	1204	1141	1.01
30	A	1152	1091	1.12
31	A	1112	1053	0.15
32	A	1055	1000	0.06
33	A	1026	971	0.34
34	A	1018	964	3.89
35	A	980	928	0.53
36	A	956	906	1.81
37	A	947	897	1.86
38	A	890	843	0.88
39	A	841	797	0.47
40	A	789	747	0.35
41	A	771	730	2.09
42	A	674	638	3.88
43	A	428	405	0.16
44	A	371	351	0.15
45	A	252	239	0.07
46	A	220	209	0.04
47	A	174	165	0.03
48	A	120	114	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37408.1 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 35429.3 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/6-311G*

A	B	C
0.23792	0.07875	0.07022

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.390	0.259	-0.053
H2	2.737	0.093	0.971
H3	3.208	0.001	-0.730
H4	2.189	1.328	-0.167
C5	1.142	-0.571	-0.342
H6	1.376	-1.638	-0.238
H7	0.830	-0.423	-1.383
C8	-1.764	0.326	-0.569
H9	-2.807	0.641	-0.491
H10	-1.495	0.273	-1.626
C11	-0.715	1.112	0.254
H12	-1.161	1.562	1.145
H13	-0.125	1.874	-0.264
C14	-0.018	-0.235	0.586
H15	0.300	-0.360	1.628
C16	-1.339	-0.949	0.198
H17	-1.252	-1.882	-0.367
H18	-1.975	-1.122	1.071

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0935	1.0930	1.0927	1.5262	2.1587	2.1609	4.1857	5.2291	4.1907	3.2341	3.9674	2.9957	2.5395	2.7523	3.9274	4.2362	4.7136
H2	1.0935		1.7667	1.7659	2.1694	2.5114	3.0731	4.7623	5.7598	4.9680	3.6700	4.1697	3.5900	2.8011	2.5645	4.2772	4.6477	4.8669
H3	1.0930	1.7667		1.7646	2.1782	2.5061	2.5025	4.9846	6.0535	4.7947	4.1941	5.0041	3.8513	3.4917	3.7610	4.7366	4.8546	5.6001
H4	1.0927	1.7659	1.7646		2.1753	3.0755	2.5286	4.0976	5.0539	4.1003	2.9426	3.6059	2.3800	2.8074	3.1047	4.2146	4.7101	4.9872
C5	1.5262	2.1694	2.1782	2.1753		1.0971	1.0972	3.0496	4.1335	3.0518	2.5760	3.4737	2.7547	1.5227	2.1525	2.5670	2.7297	3.4660
H6	2.1587	2.5114	2.5061	3.0755	1.0971		1.7561	3.7184	4.7704	3.7173	3.4896	4.3120	3.8191	2.1425	2.5049	2.8352	2.6429	3.6345
H7	2.1609	3.0731	2.5025	2.5286	1.0972	1.7561		2.8195	3.8926	2.4383	2.7245	3.7812	2.7276	2.1516	3.0578	2.7346	2.7373	3.7912
C8	4.1857	4.7623	4.9846	4.0976	3.0496	3.7184	2.8195		1.0925	1.0922	1.5471	2.1971	2.2742	2.1668	3.0910	1.5472	2.2758	2.1978
H9	5.2291	5.7598	6.0535	5.0539	4.1335	4.7704	3.8926	1.0925		1.7734	2.2704	2.4973	2.9606	3.1155	3.8919	2.2708	2.9660	2.4981
H10	4.1907	4.9680	4.7947	4.1003	3.0518	3.7173	2.4383	1.0922	1.7734		2.2013	3.0744	2.5085	2.7073	3.7694	2.2007	2.5075	3.0738
C11	3.2341	3.6700	4.1941	2.9426	2.5760	3.4896	2.7245	1.5471	2.2704	2.2013		1.0936	1.0939	1.5527	2.2549	2.1538	3.1045	2.6917
H12	3.9674	4.1697	5.0041	3.6059	3.4737	4.3120	3.7812	2.1971	2.4973	3.0744	1.0936		1.7766	2.2025	2.4624	2.6895	3.7627	2.8060
H13	2.9957	3.5900	3.8513	2.3800	2.7547	3.8191	2.7276	2.2742	2.9606	2.5085	1.0939	1.7766		2.2763	2.9581	3.1069	3.9225	3.7654
C14	2.5395	2.8011	3.4917	2.8074	1.5227	2.1425	2.1516	2.1668	3.1155	2.7073	1.5527	2.2025	2.2763		1.0968	1.5505	2.2676	2.2024
H15	2.7523	2.5645	3.7610	3.1047	2.1525	2.5049	3.0578	3.0910	3.8919	3.7694	2.2549	2.4624	2.9581	1.0968		2.2533	2.9504	2.4628
C16	3.9274	4.2772	4.7366	4.2146	2.5670	2.8352	2.7346	1.5472	2.2708	2.2007	2.1538	2.6895	3.1069	1.5505	2.2533		1.0945	1.0936
H17	4.2362	4.6477	4.8546	4.7101	2.7297	2.6429	2.7373	2.2758	2.9660	2.5075	3.1045	3.7627	3.9225	2.2676	2.9504	1.0945		1.7795
H18	4.7136	4.8669	5.6001	4.9872	3.4660	3.6345	3.7912	2.1978	2.4981	3.0738	2.6917	2.8060	3.7654	2.2024	2.4628	1.0936	1.7795

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.671	C1	C5	H7	109.835
C1	C5	C14	112.802	H2	C1	H3	107.806
H2	C1	H4	107.755	H2	C1	C5	110.729
H3	C1	H4	107.676	H3	C1	C5	111.467
H4	C1	C5	111.241	C5	C14	C11	113.778
C5	C14	H15	109.439	C5	C14	C16	113.289
H6	C5	H7	106.319	H6	C5	C14	108.649
H7	C5	C14	109.350	C8	C11	H12	111.459
C8	C11	H13	117.857	C8	C11	C14	88.693
C8	C16	C14	88.773	C8	C16	H17	117.952
C8	C16	H18	111.503	H9	C8	H10	108.526
H9	C8	C11	117.626	H9	C8	C16	117.660
H10	C8	C11	111.874	H10	C8	C16	111.822
C11	C8	C16	88.220	C11	C14	H15	115.581
C11	C14	C16	87.903	H12	C11	H13	108.617
H12	C11	C14	111.492	H13	C11	C14	117.601
C14	C16	H17	116.988	C14	C16	H18	111.641
H15	C14	C16	115.611	H17	C16	H18	108.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

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

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)