CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-235.885490
Energy at 298.15K	-235.898882
HF Energy	-235.885490
Nuclear repulsion energy	247.953108

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3005	88.23
2	A	3099	2991	41.46
3	A	3096	2988	48.90
4	A	3094	2985	9.71
5	A	3086	2978	15.26
6	A	3059	2952	20.54
7	A	3048	2942	69.44
8	A	3042	2935	55.11
9	A	3041	2935	48.32
10	A	3026	2920	39.71
11	A	3025	2919	6.91
12	A	3007	2901	24.44
13	A	1518	1465	2.42
14	A	1515	1462	1.70
15	A	1511	1459	3.30
16	A	1495	1442	0.60
17	A	1491	1439	0.95
18	A	1481	1429	0.27
19	A	1414	1365	1.63
20	A	1388	1339	0.41
21	A	1339	1292	8.29
22	A	1305	1259	2.58
23	A	1285	1240	0.51
24	A	1279	1234	0.17
25	A	1260	1216	0.14
26	A	1255	1211	0.01
27	A	1245	1201	0.08
28	A	1187	1145	0.77
29	A	1186	1144	0.07
30	A	1134	1094	0.75
31	A	1077	1039	0.03
32	A	1021	985	0.02
33	A	997	962	0.15
34	A	988	953	2.50
35	A	954	921	0.27
36	A	933	901	1.10
37	A	919	887	0.54
38	A	861	831	0.74
39	A	809	781	0.31
40	A	760	733	0.54
41	A	748	722	1.04
42	A	657	634	2.93
43	A	407	392	0.08
44	A	348	335	0.13
45	A	239	231	0.06
46	A	202	195	0.02
47	A	134	129	0.01
48	A	112	108	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36594.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 35313.3 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 TPSSh/6-31G(2df,p)

A	B	C
0.23904	0.07714	0.06850

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.419	0.268	-0.044
H2	2.761	0.115	0.986
H3	3.245	0.005	-0.713
H4	2.216	1.337	-0.169
C5	1.174	-0.573	-0.339
H6	1.413	-1.639	-0.218
H7	0.882	-0.444	-1.391
C8	-1.834	0.325	-0.513
H9	-2.867	0.625	-0.321
H10	-1.683	0.297	-1.596
C11	-0.721	1.119	0.222
H12	-1.092	1.633	1.113
H13	-0.149	1.838	-0.374
C14	-0.014	-0.229	0.561
H15	0.290	-0.333	1.609
C16	-1.333	-0.967	0.188
H17	-1.230	-1.863	-0.434
H18	-1.932	-1.225	1.066

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0961	1.0950	1.0958	1.5318	2.1629	2.1642	4.2790	5.3054	4.3860	3.2640	3.9411	3.0282	2.5557	2.7622	3.9574	4.2438	4.7321
H2	1.0961		1.7706	1.7684	2.1794	2.5181	3.0811	4.8376	5.8001	5.1428	3.7033	4.1435	3.6453	2.8277	2.5876	4.3094	4.6749	4.8807
H3	1.0950	1.7706		1.7690	2.1829	2.5110	2.4986	5.0925	6.1557	5.0147	4.2238	4.9795	3.8721	3.5068	3.7741	4.7664	4.8575	5.6106
H4	1.0958	1.7684	1.7690		2.1834	3.0830	2.5387	4.1886	5.1348	4.2801	2.9707	3.5604	2.4261	2.8211	3.1090	4.2470	4.7104	5.0297
C5	1.5318	2.1794	2.1829	2.1834		1.0985	1.0993	3.1433	4.2147	3.2399	2.6015	3.4802	2.7507	1.5295	2.1534	2.5920	2.7295	3.4705
H6	2.1629	2.5181	2.5110	3.0830	1.0985		1.7570	3.8054	4.8428	3.9027	3.5143	4.3301	3.8147	2.1515	2.5108	2.8561	2.6614	3.6063
H7	2.1642	3.0811	2.4986	2.5387	1.0993	1.7570		2.9560	4.0428	2.6778	2.7593	3.8056	2.7028	2.1591	3.0608	2.7708	2.7193	3.8172
C8	4.2790	4.8376	5.0925	4.1886	3.1433	3.8054	2.9560		1.0931	1.0937	1.5525	2.2149	2.2690	2.1849	3.0737	1.5524	2.2702	2.2153
H9	5.3054	5.8001	6.1557	5.1348	4.2147	4.8428	4.0428	1.0931		1.7707	2.2682	2.4941	2.9767	3.1064	3.8224	2.2685	2.9801	2.4951
H10	4.3860	5.1428	5.0147	4.2801	3.2399	3.9027	2.6778	1.0937	1.7707		2.2148	3.0775	2.4941	2.7781	3.8163	2.2143	2.4943	3.0774
C11	3.2640	3.7033	4.2238	2.9707	2.6015	3.5143	2.7593	1.5525	2.2682	2.2148		1.0938	1.0948	1.5597	2.2486	2.1745	3.0950	2.7706
H12	3.9411	4.1435	4.9795	3.5604	3.4802	4.3301	3.8056	2.2149	2.4941	3.0775	1.0938		1.7727	2.2214	2.4542	2.7701	3.8248	2.9793
H13	3.0282	3.6453	3.8721	2.4261	2.7507	3.8147	2.7028	2.2690	2.9767	2.4941	1.0948	1.7727		2.2729	2.9735	3.0964	3.8559	3.8259
C14	2.5557	2.8277	3.5068	2.8211	1.5295	2.1515	2.1591	2.1849	3.1064	2.7781	1.5597	2.2214	2.2729		1.0961	1.5577	2.2669	2.2196
H15	2.7622	2.5876	3.7741	3.1090	2.1534	2.5108	3.0608	3.0737	3.8224	3.8163	2.2486	2.4542	2.9735	1.0961		2.2488	2.9703	2.4545
C16	3.9574	4.3094	4.7664	4.2470	2.5920	2.8561	2.7708	1.5524	2.2685	2.2143	2.1745	2.7701	3.0964	1.5577	2.2488		1.0949	1.0939
H17	4.2438	4.6749	4.8575	4.7104	2.7295	2.6614	2.7193	2.2702	2.9801	2.4943	3.0950	3.8248	3.8559	2.2669	2.9703	1.0949		1.7743
H18	4.7321	4.8807	5.6106	5.0297	3.4705	3.6063	3.8172	2.2153	2.4951	3.0774	2.7706	2.9793	3.8259	2.2196	2.4545	1.0939	1.7743

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.528	C1	C5	H7	109.582
C1	C5	C14	113.195	H2	C1	H3	107.818
H2	C1	H4	107.563	H2	C1	C5	110.967
H3	C1	H4	107.697	H3	C1	C5	111.316
H4	C1	C5	111.305	C5	C14	C11	114.730
C5	C14	H15	109.080	C5	C14	C16	114.193
H6	C5	H7	106.151	H6	C5	C14	108.795
H7	C5	C14	109.343	C8	C11	H12	112.492
C8	C11	H13	116.933	C8	C11	C14	89.186
C8	C16	C14	89.261	C8	C16	H17	117.038
C8	C16	H18	112.523	H9	C8	H10	108.133
H9	C8	C11	116.975	H9	C8	C16	117.010
H10	C8	C11	112.496	H10	C8	C16	112.457
C11	C8	C16	88.910	C11	C14	H15	114.581
C11	C14	C16	88.462	H12	C11	H13	108.184
H12	C11	C14	112.501	H13	C11	C14	116.706
C14	C16	H17	116.349	C14	C16	H18	112.495
H15	C14	C16	114.747	H17	C16	H18	108.314

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)