CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-40.330929
Energy at 298.15K	-40.344444
HF Energy	-39.788386
Nuclear repulsion energy	137.066915

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3014	111.26
2	A	3067	2993	54.47
3	A	3063	2990	49.63
4	A	3062	2988	39.14
5	A	3058	2984	15.84
6	A	3016	2944	40.59
7	A	3011	2938	38.70
8	A	2995	2923	52.99
9	A	2989	2917	96.75
10	A	2983	2912	9.70
11	A	2960	2889	24.80
12	A	2952	2881	45.27
13	A	1531	1494	6.20
14	A	1527	1490	7.11
15	A	1524	1487	1.94
16	A	1515	1479	2.69
17	A	1509	1472	0.49
18	A	1500	1464	2.64
19	A	1443	1409	5.33
20	A	1397	1363	0.40
21	A	1363	1330	4.04
22	A	1317	1285	0.42
23	A	1299	1268	1.41
24	A	1294	1263	0.68
25	A	1283	1252	0.13
26	A	1259	1229	0.03
27	A	1250	1220	0.21
28	A	1216	1187	0.10
29	A	1184	1155	0.88
30	A	1132	1105	0.70
31	A	1083	1057	0.14
32	A	1016	991	0.20
33	A	1003	979	2.10
34	A	986	962	1.45
35	A	941	919	0.39
36	A	913	891	2.34
37	A	906	884	2.59
38	A	885	864	0.30
39	A	815	795	0.30
40	A	774	756	0.17
41	A	755	737	2.17
42	A	668	652	2.34
43	A	408	398	0.09
44	A	359	350	0.17
45	A	233	228	0.08
46	A	205	200	0.03
47	A	165	161	0.03
48	A	108	106	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36502.4 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 35626.3 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/CEP-121G

A	B	C
0.22864	0.07496	0.06677

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.438	0.248	-0.045
H2	2.790	0.056	0.984
H3	3.253	-0.008	-0.743
H4	2.233	1.329	-0.144
C5	1.151	-0.587	-0.347
H6	1.378	-1.667	-0.254
H7	0.833	-0.408	-1.394
C8	-1.837	0.332	-0.570
H9	-2.887	0.650	-0.469
H10	-1.582	0.274	-1.642
C11	-0.745	1.144	0.252
H12	-1.182	1.614	1.150
H13	-0.148	1.893	-0.296
C14	-0.034	-0.239	0.603
H15	0.292	-0.355	1.654
C16	-1.388	-0.976	0.213
H17	-1.295	-1.912	-0.366
H18	-2.024	-1.156	1.097

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1046	1.1037	1.1041	1.5634	2.1983	2.1963	4.3080	5.3571	4.3255	3.3191	4.0489	3.0745	2.6016	2.8032	4.0254	4.3245	4.8154
H2	1.1046		1.7892	1.7892	2.2069	2.5476	3.1141	4.8891	5.8903	5.1046	3.7697	4.2696	3.6936	2.8646	2.6189	4.3719	4.7305	4.9657
H3	1.1037	1.7892		1.7858	2.2162	2.5505	2.5380	5.1052	6.1823	4.9268	4.2780	5.0879	3.9223	3.5601	3.8261	4.8369	4.9450	5.7061
H4	1.1041	1.7892	1.7858		2.2096	3.1171	2.5573	4.2126	5.1757	4.2330	3.0097	3.6629	2.4517	2.8561	3.1364	4.3077	4.7958	5.0834
C5	1.5634	2.2069	2.2162	2.2096		1.1076	1.1085	3.1345	4.2255	3.1444	2.6355	3.5392	2.7999	1.5585	2.1904	2.6293	2.7819	3.5347
H6	2.1983	2.5476	2.5505	3.1171	1.1076		1.7840	3.7997	4.8593	3.8023	3.5580	4.3916	3.8734	2.1835	2.5575	2.8892	2.6868	3.6967
H7	2.1963	3.1141	2.5380	2.5573	1.1085	1.7840		2.8910	3.9773	2.5219	2.7576	3.8232	2.7317	2.1841	3.0963	2.8002	2.8015	3.8642
C8	4.3080	4.8891	5.1052	4.2126	3.1345	3.7997	2.8910		1.1019	1.1030	1.5901	2.2428	2.3166	2.2262	3.1550	1.5904	2.3180	2.2429
H9	5.3571	5.8903	6.1823	5.1757	4.2255	4.8593	3.9773	1.1019		1.7949	2.3140	2.5409	3.0134	3.1753	3.9528	2.3153	3.0187	2.5416
H10	4.3255	5.1046	4.9268	4.2330	3.1444	3.8023	2.5219	1.1030	1.7949		2.2461	3.1223	2.5482	2.7750	3.8433	2.2455	2.5470	3.1211
C11	3.3191	3.7697	4.2780	3.0097	2.6355	3.5580	2.7576	1.5901	2.3140	2.2461		1.1038	1.1037	1.5937	2.2991	2.2159	3.1654	2.7640
H12	4.0489	4.2696	5.0879	3.6629	3.5392	4.3916	3.8232	2.2428	2.5409	3.1223	1.1038		1.7990	2.2470	2.5106	2.7621	3.8393	2.8955
H13	3.0745	3.6936	3.9223	2.4517	2.7999	3.8734	2.7317	2.3166	3.0134	2.5482	1.1037	1.7990		2.3168	3.0083	3.1675	3.9749	3.8417
C14	2.6016	2.8646	3.5601	2.8561	1.5585	2.1835	2.1841	2.2262	3.1753	2.7750	1.5937	2.2470	2.3168		1.1062	1.5903	2.3081	2.2463
H15	2.8032	2.6189	3.8261	3.1364	2.1904	2.5575	3.0963	3.1550	3.9528	3.8433	2.2991	2.5106	3.0083	1.1062		2.2986	3.0035	2.5131
C16	4.0254	4.3719	4.8369	4.3077	2.6293	2.8892	2.8002	1.5904	2.3153	2.2455	2.2159	2.7621	3.1675	1.5903	2.2986		1.1041	1.1038
H17	4.3245	4.7305	4.9450	4.7958	2.7819	2.6868	2.8015	2.3180	3.0187	2.5470	3.1654	3.8393	3.9749	2.3081	3.0035	1.1041		1.8012
H18	4.8154	4.9657	5.7061	5.0834	3.5347	3.6967	3.8642	2.2429	2.5416	3.1211	2.7640	2.8955	3.8417	2.2463	2.5131	1.1038	1.8012

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.604	C1	C5	H7	109.395
C1	C5	C14	112.884	H2	C1	H3	108.225
H2	C1	H4	108.203	H2	C1	C5	110.437
H3	C1	H4	107.963	H3	C1	C5	111.220
H4	C1	C5	110.685	C5	C14	C11	113.452
C5	C14	H15	109.393	C5	C14	C16	113.226
H6	C5	H7	107.228	H6	C5	C14	108.790
H7	C5	C14	108.778	C8	C11	H12	111.446
C8	C11	H13	117.486	C8	C11	C14	88.733
C8	C16	C14	88.839	C8	C16	H17	117.550
C8	C16	H18	111.434	H9	C8	H10	108.988
H9	C8	C11	117.388	H9	C8	C16	117.473
H10	C8	C11	111.756	H10	C8	C16	111.685
C11	C8	C16	88.327	C11	C14	H15	115.581
C11	C14	C16	88.205	H12	C11	H13	109.168
H12	C11	C14	111.531	H13	C11	C14	117.235
C14	C16	H17	116.721	C14	C16	H18	111.703
H15	C14	C16	115.786	H17	C16	H18	109.336

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: MP2/CEP-121G

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-121G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)