CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-235.041559
Energy at 298.15K	-235.055165
HF Energy	-234.181490
Nuclear repulsion energy	248.179180

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3032	54.70
2	A	3177	3026	36.40
3	A	3174	3023	27.40
4	A	3163	3013	4.96
5	A	3157	3007	14.12
6	A	3121	2973	39.99
7	A	3113	2965	14.02
8	A	3099	2952	28.53
9	A	3093	2947	62.26
10	A	3085	2939	17.83
11	A	3078	2932	20.07
12	A	3066	2921	24.39
13	A	1505	1434	3.05
14	A	1502	1430	3.57
15	A	1496	1425	5.52
16	A	1480	1410	1.36
17	A	1473	1403	1.88
18	A	1463	1394	1.90
19	A	1410	1343	2.69
20	A	1396	1330	0.27
21	A	1337	1274	4.67
22	A	1301	1239	1.30
23	A	1286	1225	1.23
24	A	1279	1218	0.49
25	A	1259	1199	0.13
26	A	1250	1191	0.04
27	A	1245	1186	0.09
28	A	1190	1134	0.04
29	A	1185	1129	0.67
30	A	1134	1080	0.68
31	A	1104	1052	0.08
32	A	1047	997	0.16
33	A	1011	963	0.24
34	A	1002	954	2.23
35	A	970	924	0.30
36	A	945	901	1.07
37	A	933	889	0.96
38	A	882	840	0.62
39	A	834	795	0.34
40	A	775	738	0.70
41	A	764	728	1.11
42	A	660	628	3.08
43	A	420	400	0.09
44	A	364	346	0.13
45	A	255	243	0.07
46	A	217	207	0.03
47	A	173	165	0.03
48	A	121	115	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37089.2 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 35327.4 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/cc-pVDZ

A	B	C
0.23539	0.07813	0.06977

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.398	0.258	-0.051
H2	2.751	0.075	0.979
H3	3.221	0.006	-0.741
H4	2.195	1.338	-0.149
C5	1.144	-0.570	-0.347
H6	1.379	-1.647	-0.251
H7	0.829	-0.412	-1.396
C8	-1.765	0.325	-0.576
H9	-2.818	0.642	-0.515
H10	-1.479	0.265	-1.639
C11	-0.720	1.117	0.257
H12	-1.180	1.562	1.155
H13	-0.125	1.891	-0.258
C14	-0.018	-0.236	0.589
H15	0.312	-0.362	1.637
C16	-1.345	-0.952	0.203
H17	-1.263	-1.900	-0.356
H18	-1.989	-1.111	1.085

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1038	1.1027	1.1032	1.5307	2.1689	2.1721	4.1966	5.2510	4.1892	3.2487	3.9946	3.0131	2.5473	2.7539	3.9421	4.2599	4.7336
H2	1.1038		1.7836	1.7817	2.1805	2.5218	3.0936	4.7832	5.7944	4.9780	3.6954	4.2068	3.6197	2.8136	2.5642	4.2942	4.6684	4.8876
H3	1.1027	1.7836		1.7819	2.1903	2.5223	2.5144	4.9987	6.0767	4.7914	4.2140	5.0379	3.8709	3.5092	3.7748	4.7601	4.8866	5.6320
H4	1.1032	1.7817	1.7819		2.1866	3.0956	2.5461	4.1101	5.0749	4.1070	2.9516	3.6253	2.3883	2.8138	3.1024	4.2312	4.7413	5.0025
C5	1.5307	2.1805	2.1903	2.1866		1.1066	1.1069	3.0526	4.1475	3.0410	2.5855	3.4931	2.7706	1.5291	2.1611	2.5784	2.7500	3.4870
H6	2.1689	2.5218	2.5223	3.0956	1.1066		1.7714	3.7258	4.7888	3.7084	3.5076	4.3386	3.8447	2.1563	2.5207	2.8486	2.6562	3.6627
H7	2.1721	3.0936	2.5144	2.5461	1.1069	1.7714		2.8190	3.8982	2.4177	2.7333	3.8004	2.7410	2.1657	3.0771	2.7529	2.7695	3.8190
C8	4.1966	4.7832	4.9987	4.1101	3.0526	3.7258	2.8190		1.1019	1.1021	1.5537	2.2069	2.2897	2.1740	3.1120	1.5537	2.2911	2.2072
H9	5.2510	5.7944	6.0767	5.0749	4.1475	4.7888	3.8982	1.1019		1.7891	2.2856	2.5136	2.9794	3.1358	3.9291	2.2862	2.9845	2.5144
H10	4.1892	4.9780	4.7914	4.1070	3.0410	3.7084	2.4177	1.1021	1.7891		2.2124	3.0946	2.5262	2.7111	3.7856	2.2120	2.5257	3.0941
C11	3.2487	3.6954	4.2140	2.9516	2.5855	3.5076	2.7333	1.5537	2.2856	2.2124		1.1029	1.1034	1.5597	2.2707	2.1619	3.1256	2.6944
H12	3.9946	4.2068	5.0379	3.6253	3.4931	4.3386	3.8004	2.2069	2.5136	3.0946	1.1029		1.7933	2.2140	2.4818	2.6930	3.7780	2.7938
H13	3.0131	3.6197	3.8709	2.3883	2.7706	3.8447	2.7410	2.2897	2.9794	2.5262	1.1034	1.7933		2.2917	2.9761	3.1278	3.9588	3.7800
C14	2.5473	2.8136	3.5092	2.8138	1.5291	2.1563	2.1657	2.1740	3.1358	2.7111	1.5597	2.2140	2.2917		1.1055	1.5572	2.2831	2.2130
H15	2.7539	2.5642	3.7748	3.1024	2.1611	2.5207	3.0771	3.1120	3.9291	3.7856	2.2707	2.4818	2.9761	1.1055		2.2695	2.9692	2.4819
C16	3.9421	4.2942	4.7601	4.2312	2.5784	2.8486	2.7529	1.5537	2.2862	2.2120	2.1619	2.6930	3.1278	1.5572	2.2695		1.1037	1.1028
H17	4.2599	4.6684	4.8866	4.7413	2.7500	2.6562	2.7695	2.2911	2.9845	2.5257	3.1256	3.7780	3.9588	2.2831	2.9692	1.1037		1.7958
H18	4.7336	4.8876	5.6320	5.0025	3.4870	3.6627	3.8190	2.2072	2.5144	3.0941	2.6944	2.7938	3.7800	2.2130	2.4819	1.1028	1.7958

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.600	C1	C5	H7	109.834
C1	C5	C14	112.709	H2	C1	H3	107.870
H2	C1	H4	107.662	H2	C1	C5	110.677
H3	C1	H4	107.752	H3	C1	C5	111.519
H4	C1	C5	111.195	C5	C14	C11	113.654
C5	C14	H15	109.169	C5	C14	C16	113.314
H6	C5	H7	106.319	H6	C5	C14	108.729
H7	C5	C14	109.443	C8	C11	H12	111.214
C8	C11	H13	118.032	C8	C11	C14	88.576
C8	C16	C14	88.666	C8	C16	H17	118.139
C8	C16	H18	111.244	H9	C8	H10	108.541
H9	C8	C11	117.787	H9	C8	C16	117.835
H10	C8	C11	111.698	H10	C8	C16	111.667
C11	C8	C16	88.170	C11	C14	H15	115.807
C11	C14	C16	87.831	H12	C11	H13	108.741
H12	C11	C14	111.356	H13	C11	C14	117.728
C14	C16	H17	117.170	C14	C16	H18	111.450
H15	C14	C16	115.890	H17	C16	H18	108.951

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)