CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-233.419521
Energy at 298.15K	-233.433201
HF Energy	-232.870769
Nuclear repulsion energy	246.591879

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3036	49.62
2	A	3171	3017	11.10
3	A	3165	3011	13.98
4	A	3157	3004	34.17
5	A	3152	2998	31.01
6	A	3126	2974	2.24
7	A	3123	2971	56.23
8	A	3110	2958	13.92
9	A	3107	2956	34.68
10	A	3102	2951	5.59
11	A	3081	2931	17.84
12	A	3070	2920	17.66
13	A	1606	1528	4.63
14	A	1602	1524	6.25
15	A	1593	1515	2.01
16	A	1583	1506	1.36
17	A	1575	1498	2.32
18	A	1564	1488	3.06
19	A	1490	1418	5.56
20	A	1431	1361	0.25
21	A	1401	1333	3.05
22	A	1366	1300	0.02
23	A	1322	1258	1.06
24	A	1317	1253	3.21
25	A	1313	1249	0.07
26	A	1291	1228	0.56
27	A	1284	1221	1.12
28	A	1223	1163	0.32
29	A	1217	1157	1.00
30	A	1176	1119	1.58
31	A	1088	1035	0.36
32	A	1065	1013	2.48
33	A	1033	983	2.01
34	A	984	936	0.75
35	A	931	886	1.39
36	A	912	867	0.96
37	A	904	860	1.68
38	A	899	856	0.49
39	A	840	799	0.44
40	A	785	746	0.04
41	A	775	738	3.20
42	A	683	650	3.61
43	A	435	413	0.24
44	A	371	353	0.19
45	A	259	246	0.08
46	A	227	216	0.07
47	A	175	167	0.02
48	A	126	120	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37698.7 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 35862.8 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 MP2/3-21G*

A	B	C
0.23011	0.07734	0.06887

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.412	0.260	-0.056
H2	2.769	0.061	0.961
H3	3.216	0.017	-0.760
H4	2.191	1.330	-0.141
C5	1.144	-0.580	-0.351
H6	1.385	-1.649	-0.263
H7	0.815	-0.403	-1.384
C8	-1.781	0.342	-0.581
H9	-2.821	0.663	-0.498
H10	-1.491	0.287	-1.634
C11	-0.707	1.135	0.266
H12	-1.162	1.579	1.157
H13	-0.100	1.879	-0.255
C14	-0.014	-0.247	0.608
H15	0.305	-0.381	1.647
C16	-1.360	-0.969	0.195
H17	-1.265	-1.892	-0.383
H18	-2.004	-1.133	1.065

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0959	1.0957	1.0953	1.5499	2.1775	2.1808	4.2268	5.2677	4.2102	3.2556	3.9983	2.9958	2.5664	2.7844	3.9760	4.2730	4.7651
H2	1.0959		1.7782	1.7765	2.1848	2.5171	3.0875	4.8123	5.8089	4.9931	3.7039	4.2185	3.6081	2.8222	2.5957	4.3244	4.6788	4.9217
H3	1.0957	1.7782		1.7766	2.1955	2.5253	2.5170	5.0111	6.0778	4.7956	4.2065	5.0282	3.8369	3.5182	3.7984	4.7785	4.8854	5.6490
H4	1.0953	1.7765	1.7766		2.1882	3.0877	2.5384	4.1166	5.0692	4.1079	2.9331	3.6042	2.3593	2.8126	3.1111	4.2439	4.7306	5.0122
C5	1.5499	2.1848	2.1955	2.1882		1.0988	1.0983	3.0753	4.1580	3.0561	2.5974	3.5001	2.7578	1.5399	2.1762	2.5925	2.7426	3.4960
H6	2.1775	2.5171	2.5253	3.0877	1.0988		1.7699	3.7531	4.8052	3.7278	3.5215	4.3492	3.8277	2.1629	2.5339	2.8650	2.6633	3.6762
H7	2.1808	3.0875	2.5170	2.5384	1.0983	1.7699		2.8173	3.8912	2.4198	2.7208	3.7803	2.7057	2.1632	3.0736	2.7468	2.7459	3.8047
C8	4.2268	4.8123	5.0111	4.1166	3.0753	3.7531	2.8173		1.0919	1.0931	1.5807	2.2208	2.3007	2.2101	3.1367	1.5808	2.3014	2.2219
H9	5.2677	5.8089	6.0778	5.0692	4.1580	4.8052	3.8912	1.0919		1.7889	2.2969	2.5159	2.9902	3.1519	3.9326	2.2975	2.9940	2.5175
H10	4.2102	4.9931	4.7956	4.1079	3.0561	3.7278	2.4198	1.0931	1.7889		2.2229	3.0924	2.5237	2.7375	3.7994	2.2225	2.5223	3.0924
C11	3.2556	3.7039	4.2065	2.9331	2.5974	3.5215	2.7208	1.5807	2.2969	2.2229		1.0945	1.0929	1.5836	2.2865	2.2039	3.1451	2.7322
H12	3.9983	4.2185	5.0282	3.6042	3.5001	4.3492	3.7803	2.2208	2.5159	3.0924	1.0945		1.7923	2.2256	2.4962	2.7303	3.7982	2.8412
H13	2.9958	3.6081	3.8369	2.3593	2.7578	3.8277	2.7057	2.3007	2.9902	2.5237	1.0929	1.7923		2.2971	2.9818	3.1471	3.9488	3.8006
C14	2.5664	2.8222	3.5182	2.8126	1.5399	2.1629	2.1632	2.2101	3.1519	2.7375	1.5836	2.2256	2.2971		1.0948	1.5825	2.2916	2.2260
H15	2.7844	2.5957	3.7984	3.1111	2.1762	2.5339	3.0736	3.1367	3.9326	3.7994	2.2865	2.4962	2.9818	1.0948		2.2865	2.9783	2.4978
C16	3.9760	4.3244	4.7785	4.2439	2.5925	2.8650	2.7468	1.5808	2.2975	2.2225	2.2039	2.7303	3.1471	1.5825	2.2865		1.0934	1.0945
H17	4.2730	4.6788	4.8854	4.7306	2.7426	2.6633	2.7459	2.3014	2.9940	2.5223	3.1451	3.7982	3.9488	2.2916	2.9783	1.0934		1.7944
H18	4.7651	4.9217	5.6490	5.0122	3.4960	3.6762	3.8047	2.2219	2.5175	3.0924	2.7322	2.8412	3.8006	2.2260	2.4978	1.0945	1.7944

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.412	C1	C5	H7	109.689
C1	C5	C14	112.316	H2	C1	H3	108.462
H2	C1	H4	108.345	H2	C1	C5	110.146
H3	C1	H4	108.361	H3	C1	C5	110.998
H4	C1	C5	110.452	C5	C14	C11	112.514
C5	C14	H15	110.227	C5	C14	C16	112.248
H6	C5	H7	107.327	H6	C5	C14	108.959
H7	C5	C14	109.008	C8	C11	H12	110.922
C8	C11	H13	117.586	C8	C11	C14	88.606
C8	C16	C14	88.638	C8	C16	H17	117.610
C8	C16	H18	110.997	H9	C8	H10	109.917
H9	C8	C11	117.337	H9	C8	C16	117.377
H10	C8	C11	111.173	H10	C8	C16	111.132
C11	C8	C16	88.393	C11	C14	H15	116.029
C11	C14	C16	88.232	H12	C11	H13	110.044
H12	C11	C14	111.099	H13	C11	C14	117.054
C14	C16	H17	116.638	C14	C16	H18	111.200
H15	C14	C16	116.112	H17	C16	H18	110.205

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)