CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-231.436630
Energy at 298.15K	-231.450291
Nuclear repulsion energy	245.981957

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3065	3.01
2	A	3751	3063	2.53
3	A	3749	3061	4.86
4	A	3743	3056	0.33
5	A	3741	3055	0.41
6	A	3716	3034	2.75
7	A	3654	2983	2.94
8	A	3623	2958	1.08
9	A	3614	2951	2.81
10	A	3611	2949	1.03
11	A	3602	2941	4.02
12	A	3568	2914	2.56
13	A	1848	1509	0.52
14	A	1839	1501	1.88
15	A	1836	1499	0.08
16	A	1825	1490	0.53
17	A	1810	1478	0.42
18	A	1806	1474	0.31
19	A	1746	1426	0.05
20	A	1715	1400	0.71
21	A	1639	1338	4.94
22	A	1601	1307	2.16
23	A	1564	1277	8.97
24	A	1547	1263	6.78
25	A	1532	1251	0.29
26	A	1516	1237	0.21
27	A	1474	1203	0.11
28	A	1461	1193	0.05
29	A	1413	1153	0.25
30	A	1362	1112	0.36
31	A	1313	1072	0.72
32	A	1238	1011	0.22
33	A	1190	972	0.04
34	A	1181	964	0.09
35	A	1174	959	0.03
36	A	1150	939	0.24
37	A	1138	929	1.98
38	A	1029	840	0.65
39	A	938	766	1.84
40	A	927	757	0.71
41	A	890	727	0.42
42	A	773	631	1.27
43	A	466	380	0.15
44	A	439	359	0.02
45	A	259	211	0.02
46	A	221	181	0.01
47	A	115	94	0.00
48	A	96	79	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44095.7 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 36004.1 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 HF/STO-3G

A	B	C
0.26142	0.07282	0.06273

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.474	0.328	0.055
H2	2.672	0.314	1.123
H3	3.376	0.017	-0.462
H4	2.251	1.351	-0.235
C5	1.299	-0.608	-0.293
H6	1.556	-1.627	-0.008
H7	1.143	-0.605	-1.370
C8	-2.063	0.328	-0.131
H9	-2.726	0.551	0.701
H10	-2.618	0.433	-1.059
C11	-0.719	1.100	-0.054
H12	-0.688	1.935	0.640
H13	-0.375	1.439	-1.028
C14	-0.010	-0.205	0.414
H15	0.150	-0.194	1.491
C16	-1.294	-1.007	0.052
H17	-1.193	-1.563	-0.876
H18	-1.671	-1.674	0.822

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0860	1.0860	1.0858	1.5415	2.1611	2.1622	4.5404	5.2439	5.2133	3.2866	3.5941	3.2435	2.5653	2.7807	3.9974	4.2295	4.6666
H2	1.0860		1.7599	1.7592	2.1771	2.5088	3.0661	4.8984	5.4195	5.7239	3.6749	3.7616	3.8954	2.8223	2.5989	4.3156	4.7391	4.7863
H3	1.0860	1.7599		1.7595	2.1753	2.4950	2.4899	5.4581	6.2346	6.0382	4.2557	4.6269	4.0511	3.5046	3.7772	4.8089	4.8523	5.4760
H4	1.0858	1.7592	1.7595		2.1782	3.0663	2.5185	4.4348	5.1267	5.0230	2.9864	3.1213	2.7446	2.8200	3.1270	4.2672	4.5568	5.0647
C5	1.5415	2.1771	2.1753	2.1782		1.0891	1.0885	3.4940	4.3048	4.1251	2.6549	3.3595	2.7443	1.5417	2.1622	2.6467	2.7321	3.3475
H6	2.1611	2.5088	2.4950	3.0663	1.0891		1.7527	4.1148	4.8553	4.7716	3.5515	4.2594	3.7638	2.1567	2.5049	2.9170	2.8829	3.3321
H7	2.1622	3.0661	2.4899	2.5185	1.0885	1.7527		3.5613	4.5375	3.9137	2.8470	3.7207	2.5685	2.1615	3.0563	2.8501	2.5726	3.7241
C8	4.5404	4.8984	5.4581	4.4348	3.4940	4.1148	3.5613		1.0866	1.0867	1.5515	2.2515	2.2106	2.1901	2.7932	1.5514	2.2114	2.2520
H9	5.2439	5.4195	6.2346	5.1267	4.3048	4.8553	4.5375	1.0866		1.7673	2.2129	2.4646	3.0498	2.8335	3.0741	2.2128	3.0505	2.4652
H10	5.2133	5.7239	6.0382	5.0230	4.1251	4.7716	3.9137	1.0867	1.7673		2.2496	2.9785	2.4585	3.0627	3.8159	2.2496	2.4598	2.9794
C11	3.2866	3.6749	4.2557	2.9864	2.6549	3.5515	2.8470	1.5515	2.2129	2.2496		1.0866	1.0867	1.5571	2.1950	2.1864	2.8272	3.0610
H12	3.5941	3.7616	4.6269	3.1213	3.3595	4.2594	3.7207	2.2515	2.4646	2.9785	1.0866		1.7678	2.2562	2.4415	3.0611	3.8464	3.7455
H13	3.2435	3.8954	4.0511	2.7446	2.7443	3.7638	2.5685	2.2106	3.0498	2.4585	1.0867	1.7678		2.2165	3.0472	2.8269	3.1153	3.8461
C14	2.5653	2.8223	3.5046	2.8200	1.5417	2.1567	2.1615	2.1901	2.8335	3.0627	1.5571	2.2562	2.2165		1.0889	1.5568	2.2156	2.2551
H15	2.7807	2.5989	3.7772	3.1270	2.1622	2.5049	3.0563	2.7932	3.0741	3.8159	2.1950	2.4415	3.0472	1.0889		2.1949	3.0464	2.4403
C16	3.9974	4.3156	4.8089	4.2672	2.6467	2.9170	2.8501	1.5514	2.2128	2.2496	2.1864	3.0611	2.8269	1.5568	2.1949		1.0867	1.0866
H17	4.2295	4.7391	4.8523	4.5568	2.7321	2.8829	2.5726	2.2114	3.0505	2.4598	2.8272	3.8464	3.1153	2.2156	3.0464	1.0867		1.7677
H18	4.6666	4.7863	5.4760	5.0647	3.3475	3.3321	3.7241	2.2520	2.4652	2.9794	3.0610	3.7455	3.8461	2.2551	2.4403	1.0866	1.7677

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.265	C1	C5	H7	109.381
C1	C5	C14	112.611	H2	C1	H3	108.245
H2	C1	H4	108.195	H2	C1	C5	110.712
H3	C1	H4	108.222	H3	C1	C5	110.563
H4	C1	C5	110.809	C5	C14	C11	117.906
C5	C14	H15	109.353	C5	C14	C16	117.342
H6	C5	H7	107.194	H6	C5	C14	108.915
H7	C5	C14	109.325	C8	C11	H12	116.062
C8	C11	H13	112.650	C8	C11	C14	89.580
C8	C16	C14	89.594	C8	C16	H17	112.720
C8	C16	H18	116.113	H9	C8	H10	108.825
H9	C8	C11	112.851	H9	C8	C16	112.848
H10	C8	C11	115.897	H10	C8	C16	115.907
C11	C8	C16	89.599	C11	C14	H15	110.863
C11	C14	C16	89.195	H12	C11	H13	108.857
H12	C11	C14	116.035	H13	C11	C14	112.720
C14	C16	H17	112.672	C14	C16	H18	115.959
H15	C14	C16	110.871	H17	C16	H18	108.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.178
2	H	0.056
3	H	0.058
4	H	0.058
5	C	-0.099
6	H	0.053
7	H	0.050
8	C	-0.107
9	H	0.054
10	H	0.052
11	C	-0.110
12	H	0.050
13	H	0.052
14	C	-0.029
15	H	0.048
16	C	-0.110
17	H	0.053
18	H	0.051

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.045	-0.027	0.015	0.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.582	-0.151	-0.174
y	-0.151	-38.267	0.008
z	-0.174	0.008	-37.178

Traceless
	x	y	z
x	-0.860	-0.151	-0.174
y	-0.151	-0.387	0.008
z	-0.174	0.008	1.247

Polar
3z²-r²	2.493
x²-y²	-0.315
xy	-0.151
xz	-0.174
yz	0.008

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.150	-0.017	0.004
y	-0.017	4.534	-0.008
z	0.004	-0.008	4.338

<r²> (average value of r²) Å²

<r²>	201.222
(<r²>)^1/2	14.185

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)