CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-235.141743
Energy at 298.15K	-235.155432
HF Energy	-234.239159
Nuclear repulsion energy	250.013238

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3017	61.16
2	A	3169	3004	40.81
3	A	3165	3000	34.80
4	A	3162	2997	4.67
5	A	3156	2992	16.43
6	A	3118	2956	60.23
7	A	3115	2953	5.28
8	A	3101	2939	28.44
9	A	3096	2934	62.96
10	A	3089	2928	20.97
11	A	3078	2917	23.20
12	A	3066	2907	20.95
13	A	1535	1455	3.08
14	A	1527	1447	4.63
15	A	1523	1443	6.42
16	A	1511	1432	2.84
17	A	1503	1425	0.47
18	A	1496	1418	2.05
19	A	1432	1358	4.22
20	A	1413	1339	0.10
21	A	1361	1290	4.47
22	A	1323	1254	0.06
23	A	1302	1234	2.15
24	A	1299	1232	2.13
25	A	1277	1211	0.18
26	A	1271	1204	0.02
27	A	1264	1198	0.18
28	A	1211	1148	0.05
29	A	1191	1129	0.62
30	A	1144	1084	0.60
31	A	1104	1046	0.12
32	A	1047	992	0.03
33	A	1024	970	0.33
34	A	1015	962	2.01
35	A	965	914	0.29
36	A	948	898	1.53
37	A	937	888	1.21
38	A	899	852	0.37
39	A	842	798	0.36
40	A	788	747	0.10
41	A	773	733	1.38
42	A	669	635	2.45
43	A	423	401	0.09
44	A	375	356	0.13
45	A	256	242	0.07
46	A	218	207	0.02
47	A	190	180	0.04
48	A	116	110	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37333.7 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 35388.6 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/TZVP

A	B	C
0.23777	0.07931	0.07092

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.325	0.306	-0.056
H2	2.676	0.205	0.972
H3	3.144	0.080	-0.736
H4	2.023	1.334	-0.220
C5	1.144	-0.653	-0.318
H6	1.486	-1.674	-0.132
H7	0.824	-0.552	-1.348
C8	-1.713	0.441	-0.538
H9	-2.696	0.870	-0.341
H10	-1.437	0.435	-1.589
C11	-0.593	1.067	0.291
H12	-0.982	1.533	1.191
H13	0.051	1.703	-0.304
C14	-0.054	-0.348	0.588
H15	0.179	-0.522	1.640
C16	-1.412	-0.913	0.116
H17	-1.364	-1.754	-0.581
H18	-2.085	-1.068	0.953

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0909	1.0886	1.0839	1.5438	2.1517	2.1585	4.0682	5.0601	4.0638	3.0349	3.7410	2.6799	2.5493	2.8579	3.9339	4.2572	4.7274
H2	1.0909		1.7757	1.7669	2.1789	2.4830	3.0637	4.6466	5.5694	4.8499	3.4479	3.8974	3.2802	2.8112	2.6852	4.3230	4.7503	4.9276
H3	1.0886	1.7757		1.7596	2.1709	2.4880	2.4812	4.8741	5.9062	4.6729	3.9990	4.7802	3.5195	3.4873	3.8473	4.7398	4.8690	5.6133
H4	1.0839	1.7669	1.7596		2.1752	3.0569	2.5038	3.8539	4.7431	3.8276	2.6784	3.3259	2.0079	2.7919	3.2104	4.1180	4.5973	4.9008
C5	1.5438	2.1789	2.1709	2.1752		1.0925	1.0835	3.0668	4.1307	3.0754	2.5190	3.4023	2.5969	1.5323	2.1869	2.6051	2.7512	3.4944
H6	2.1517	2.4830	2.4880	3.0569	1.0925		1.7819	3.8560	4.8991	3.8873	3.4658	4.2573	3.6728	2.1557	2.4852	3.0061	2.8860	3.7807
H7	2.1585	3.0637	2.4812	2.5038	1.0835	1.7819		2.8424	3.9277	2.4788	2.7050	3.7495	2.6025	2.1356	3.0573	2.6968	2.6116	3.7447
C8	4.0682	4.6466	4.8741	3.8539	3.0668	3.8560	2.8424		1.0904	1.0866	1.5273	2.1711	2.1808	2.1542	3.0407	1.5332	2.2227	2.1534
H9	5.0601	5.5694	5.9062	4.7431	4.1307	4.8991	3.9277	1.0904		1.8248	2.2049	2.3925	2.8704	3.0538	3.7581	2.2440	2.9519	2.4089
H10	4.0638	4.8499	4.6729	3.8276	3.0754	3.8873	2.4788	1.0866	1.8248		2.1551	3.0229	2.3387	2.6948	3.7347	2.1732	2.4109	3.0229
C11	3.0349	3.4479	3.9990	2.6784	2.5190	3.4658	2.7050	1.5273	2.2049	2.1551		1.0857	1.0826	1.5429	2.2224	2.1496	3.0513	2.6874
H12	3.7410	3.8974	4.7802	3.3259	3.4023	4.2573	3.7495	2.1711	2.3925	3.0229	1.0857		1.8252	2.1824	2.4022	2.7057	3.7530	2.8347
H13	2.6799	3.2802	3.5195	2.0079	2.5969	3.6728	2.6025	2.1808	2.8704	2.3387	1.0826	1.8252		2.2384	2.9570	3.0258	3.7448	3.7170
C14	2.5493	2.8112	3.4873	2.7919	1.5323	2.1557	2.1356	2.1542	3.0538	2.6948	1.5429	2.1824	2.2384		1.0915	1.5445	2.2489	2.1855
H15	2.8579	2.6852	3.8473	3.2104	2.1869	2.4852	3.0573	3.0407	3.7581	3.7347	2.2224	2.4022	2.9570	1.0915		2.2369	2.9710	2.4274
C16	3.9339	4.3230	4.7398	4.1180	2.6051	3.0061	2.6968	1.5332	2.2440	2.1732	2.1496	2.7057	3.0258	1.5445	2.2369		1.0929	1.0851
H17	4.2572	4.7503	4.8690	4.5973	2.7512	2.8860	2.6116	2.2227	2.9519	2.4109	3.0513	3.7530	3.7448	2.2489	2.9710	1.0929		1.8279
H18	4.7274	4.9276	5.6133	4.9008	3.4944	3.7807	3.7447	2.1534	2.4089	3.0229	2.6874	2.8347	3.7170	2.1855	2.4274	1.0851	1.8279

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.189	C1	C5	H7	109.231
C1	C5	C14	111.943	H2	C1	H3	109.121
H2	C1	H4	108.667	H2	C1	C5	110.399
H3	C1	H4	108.173	H3	C1	C5	109.905
H4	C1	C5	110.525	C5	C14	C11	109.999
C5	C14	H15	111.821	C5	C14	C16	115.706
H6	C5	H7	109.948	H6	C5	C14	109.286
H7	C5	C14	108.236	C8	C11	H12	111.252
C8	C11	H13	112.230	C8	C11	C14	89.120
C8	C16	C14	88.844	C8	C16	H17	114.601
C8	C16	H18	109.467	H9	C8	H10	113.909
H9	C8	C11	113.727	H9	C8	C16	116.576
H10	C8	C11	109.925	H10	C8	C16	110.954
C11	C8	C16	89.236	C11	C14	H15	113.953
C11	C14	C16	88.258	H12	C11	H13	114.651
H12	C11	C14	111.053	H13	C11	C14	115.876
C14	C16	H17	115.955	C14	C16	H18	111.223
H15	C14	C16	115.037	H17	C16	H18	114.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)