CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-235.112146
Energy at 298.15K
HF Energy	-234.185640
Nuclear repulsion energy	249.143867

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.23919	0.07816	0.06957

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.400	0.267	-0.049
H2	2.742	0.113	0.975
H3	3.218	0.007	-0.720
H4	2.190	1.329	-0.174
C5	1.160	-0.577	-0.337
H6	1.400	-1.636	-0.219
H7	0.860	-0.442	-1.380
C8	-1.801	0.330	-0.535
H9	-2.834	0.638	-0.384
H10	-1.607	0.296	-1.606
C11	-0.712	1.114	0.238
H12	-1.106	1.605	1.126
H13	-0.129	1.842	-0.328
C14	-0.016	-0.235	0.569
H15	0.289	-0.348	1.612
C16	-1.336	-0.958	0.190
H17	-1.239	-1.861	-0.413
H18	-1.948	-1.188	1.061

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0901	1.0892	1.0898	1.5269	2.1564	2.1551	4.2296	5.2575	4.2989	3.2382	3.9324	2.9923	2.5440	2.7552	3.9391	4.2308	4.7172
H2	1.0901		1.7632	1.7613	2.1672	2.5067	3.0646	4.7922	5.7626	5.0601	3.6710	4.1297	3.5954	2.8091	2.5756	4.2888	4.6547	4.8674
H3	1.0892	1.7632		1.7615	2.1726	2.5007	2.4890	5.0327	6.0936	4.9139	4.1938	4.9656	3.8370	3.4899	3.7601	4.7432	4.8418	5.5931
H4	1.0898	1.7613	1.7615		2.1721	3.0688	2.5213	4.1299	5.0751	4.1873	2.9386	3.5534	2.3798	2.8042	3.1003	4.2183	4.6889	4.9978
C5	1.5269	2.1672	2.1726	2.1721		1.0928	1.0937	3.1034	4.1749	3.1669	2.5878	3.4698	2.7408	1.5241	2.1467	2.5799	2.7222	3.4625
H6	2.1564	2.5067	2.5007	3.0688	1.0928		1.7514	3.7704	4.8091	3.8342	3.4985	4.3129	3.8011	2.1431	2.4992	2.8492	2.6559	3.6126
H7	2.1551	3.0646	2.4890	2.5213	1.0937	1.7514		2.8967	3.9752	2.5847	2.7404	3.7865	2.7017	2.1474	3.0471	2.7487	2.7119	3.7949
C8	4.2296	4.7922	5.0327	4.1299	3.1034	3.7704	2.8967		1.0882	1.0889	1.5490	2.2074	2.2638	2.1739	3.0722	1.5490	2.2647	2.2076
H9	5.2575	5.7626	6.0936	5.0751	4.1749	4.8091	3.9752	1.0882		1.7653	2.2616	2.4907	2.9610	3.0999	3.8350	2.2621	2.9643	2.4912
H10	4.2989	5.0601	4.9139	4.1873	3.1669	3.8342	2.5847	1.0889	1.7653		2.2069	3.0715	2.4918	2.7469	3.7900	2.2067	2.4917	3.0712
C11	3.2382	3.6710	4.1938	2.9386	2.5878	3.4985	2.7404	1.5490	2.2616	2.2069		1.0891	1.0899	1.5542	2.2429	2.1649	3.0908	2.7398
H12	3.9324	4.1297	4.9656	3.5534	3.4698	4.3129	3.7865	2.2074	2.4907	3.0715	1.0891		1.7674	2.2100	2.4491	2.7389	3.7951	2.9183
H13	2.9923	3.5954	3.8370	2.3798	2.7408	3.8011	2.7017	2.2638	2.9610	2.4918	1.0899	1.7674		2.2649	2.9548	3.0923	3.8660	3.7966
C14	2.5440	2.8091	3.4899	2.8042	1.5241	2.1431	2.1474	2.1739	3.0999	2.7469	1.5542	2.2100	2.2649		1.0918	1.5524	2.2592	2.2094
H15	2.7552	2.5756	3.7601	3.1003	2.1467	2.4992	3.0471	3.0722	3.8350	3.7900	2.2429	2.4491	2.9548	1.0918		2.2441	2.9534	2.4520
C16	3.9391	4.2888	4.7432	4.2183	2.5799	2.8492	2.7487	1.5490	2.2621	2.2067	2.1649	2.7389	3.0923	1.5524	2.2441		1.0900	1.0892
H17	4.2308	4.6547	4.8418	4.6889	2.7222	2.6559	2.7119	2.2647	2.9643	2.4917	3.0908	3.7951	3.8660	2.2592	2.9534	1.0900		1.7689
H18	4.7172	4.8674	5.5931	4.9978	3.4625	3.6126	3.7949	2.2076	2.4912	3.0712	2.7398	2.9183	3.7966	2.2094	2.4520	1.0892	1.7689

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.690	C1	C5	H7	109.535
C1	C5	C14	112.986	H2	C1	H3	108.005
H2	C1	H4	107.799	H2	C1	C5	110.712
H3	C1	H4	107.877	H3	C1	C5	111.192
H4	C1	C5	111.114	C5	C14	C11	114.415
C5	C14	H15	109.182	C5	C14	C16	113.980
H6	C5	H7	106.450	H6	C5	C14	108.840
H7	C5	C14	109.126	C8	C11	H12	112.429
C8	C11	H13	117.092	C8	C11	C14	88.938
C8	C16	C14	89.004	C8	C16	H17	117.161
C8	C16	H18	112.436	H9	C8	H10	108.360
H9	C8	C11	117.020	H9	C8	C16	117.060
H10	C8	C11	112.402	H10	C8	C16	112.382
C11	C8	C16	88.665	C11	C14	H15	114.788
C11	C14	C16	88.353	H12	C11	H13	108.409
H12	C11	C14	112.262	H13	C11	C14	116.775
C14	C16	H17	116.422	C14	C16	H18	112.333
H15	C14	C16	115.030	H17	C16	H18	108.530

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)