CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-234.069409
Energy at 298.15K	-234.083248
Nuclear repulsion energy	247.869815

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	2966	110.59
2	A	3264	2947	12.08
3	A	3255	2939	48.28
4	A	3253	2937	43.61
5	A	3249	2934	43.12
6	A	3233	2919	7.33
7	A	3218	2905	82.22
8	A	3213	2901	92.11
9	A	3207	2896	11.56
10	A	3191	2881	9.34
11	A	3183	2874	28.49
12	A	3164	2857	34.73
13	A	1667	1505	3.58
14	A	1662	1501	4.89
15	A	1657	1496	6.84
16	A	1652	1491	0.61
17	A	1642	1482	1.55
18	A	1638	1479	4.14
19	A	1578	1425	5.94
20	A	1530	1381	0.46
21	A	1491	1346	3.25
22	A	1444	1304	0.08
23	A	1436	1296	0.25
24	A	1431	1292	1.64
25	A	1413	1276	0.33
26	A	1384	1249	0.05
27	A	1370	1237	0.09
28	A	1327	1198	0.93
29	A	1315	1188	0.02
30	A	1254	1132	1.32
31	A	1165	1052	0.14
32	A	1129	1020	1.10
33	A	1099	993	1.71
34	A	1064	960	1.46
35	A	1029	929	0.63
36	A	1001	904	3.04
37	A	997	900	2.42
38	A	931	841	0.92
39	A	890	803	0.81
40	A	851	768	0.13
41	A	817	738	1.92
42	A	767	693	2.40
43	A	457	412	0.13
44	A	395	356	0.09
45	A	260	235	0.05
46	A	224	203	0.03
47	A	134	121	0.00
48	A	79	71	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39447.0 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 35616.7 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/6-31G

A	B	C
0.24481	0.07614	0.06700

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.433	0.273	-0.033
H2	2.755	0.127	0.994
H3	3.260	0.002	-0.680
H4	2.238	1.331	-0.171
C5	1.191	-0.569	-0.340
H6	1.429	-1.622	-0.207
H7	0.917	-0.447	-1.386
C8	-1.885	0.320	-0.458
H9	-2.885	0.602	-0.157
H10	-1.848	0.315	-1.540
C11	-0.722	1.121	0.186
H12	-1.029	1.680	1.061
H13	-0.180	1.790	-0.470
C14	-0.008	-0.221	0.541
H15	0.279	-0.308	1.583
C16	-1.318	-0.980	0.174
H17	-1.202	-1.828	-0.490
H18	-1.876	-1.304	1.044

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0853	1.0846	1.0846	1.5313	2.1512	2.1557	4.3392	5.3297	4.5383	3.2735	3.8932	3.0530	2.5554	2.7539	3.9597	4.2225	4.7128
H2	1.0853		1.7529	1.7524	2.1700	2.5018	3.0611	4.8656	5.7757	5.2570	3.7044	4.0901	3.6770	2.8212	2.5813	4.2993	4.6557	4.8471
H3	1.0846	1.7529		1.7513	2.1727	2.4926	2.4872	5.1595	6.1963	5.1886	4.2250	4.9230	3.8823	3.4956	3.7549	4.7590	4.8257	5.5726
H4	1.0846	1.7524	1.7513		2.1760	3.0618	2.5266	4.2557	5.1754	4.4275	2.9888	3.5091	2.4799	2.8215	3.0985	4.2552	4.6811	5.0346
C5	1.5313	2.1700	2.1727	2.1760		1.0876	1.0881	3.2044	4.2453	3.3845	2.6057	3.4566	2.7318	1.5285	2.1443	2.5940	2.7077	3.4443
H6	2.1512	2.5018	2.4926	3.0618	1.0876		1.7413	3.8493	4.8541	4.0330	3.5071	4.3069	3.7816	2.1421	2.5002	2.8465	2.6537	3.5480
H7	2.1557	3.0611	2.4872	2.5266	1.0881	1.7413		3.0505	4.1321	2.8725	2.7598	3.7817	2.6552	2.1502	3.0404	2.7777	2.6833	3.8004
C8	4.3392	4.8656	5.1595	4.2557	3.2044	3.8493	3.0505		1.0819	1.0826	1.5527	2.2116	2.2519	2.1941	3.0409	1.5524	2.2538	2.2117
H9	5.3297	5.7757	6.1963	5.1754	4.2453	4.8541	4.1321	1.0819		1.7526	2.2513	2.4681	2.9713	3.0729	3.7248	2.2515	2.9749	2.4686
H10	4.5383	5.2570	5.1886	4.4275	3.3845	4.0330	2.8725	1.0826	1.7526		2.2126	3.0492	2.4701	2.8287	3.8298	2.2125	2.4722	3.0492
C11	3.2735	3.7044	4.2250	2.9888	2.6057	3.5071	2.7598	1.5527	2.2513	2.2126		1.0829	1.0827	1.5601	2.2353	2.1835	3.0627	2.8192
H12	3.8932	4.0901	4.9230	3.5091	3.4566	4.3069	3.7817	2.2116	2.4681	3.0492	1.0829		1.7541	2.2189	2.4367	2.8186	3.8390	3.1019
H13	3.0530	3.6770	3.8823	2.4799	2.7318	3.7816	2.6552	2.2519	2.9713	2.4701	1.0827	1.7541		2.2574	2.9718	3.0632	3.7595	3.8397
C14	2.5554	2.8212	3.4956	2.8215	1.5285	2.1421	2.1502	2.1941	3.0729	2.8287	1.5601	2.2189	2.2574		1.0845	1.5578	2.2517	2.2171
H15	2.7539	2.5813	3.7549	3.0985	2.1443	2.5002	3.0404	3.0409	3.7248	3.8298	2.2353	2.4367	2.9718	1.0845		2.2334	2.9664	2.4349
C16	3.9597	4.2993	4.7590	4.2552	2.5940	2.8465	2.7777	1.5524	2.2515	2.2125	2.1835	2.8186	3.0632	1.5578	2.2334		1.0832	1.0830
H17	4.2225	4.6557	4.8257	4.6811	2.7077	2.6537	2.6833	2.2538	2.9749	2.4722	3.0627	3.8390	3.7595	2.2517	2.9664	1.0832		1.7554
H18	4.7128	4.8471	5.5726	5.0346	3.4443	3.5480	3.8004	2.2117	2.4686	3.0492	2.8192	3.1019	3.8397	2.2171	2.4349	1.0830	1.7554

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.279	C1	C5	H7	109.607
C1	C5	C14	113.266	H2	C1	H3	107.764
H2	C1	H4	107.724	H2	C1	C5	110.909
H3	C1	H4	107.677	H3	C1	C5	111.167
H4	C1	C5	111.430	C5	C14	C11	115.052
C5	C14	H15	109.111	C5	C14	C16	114.375
H6	C5	H7	106.324	H6	C5	C14	108.762
H7	C5	C14	109.364	C8	C11	H12	112.883
C8	C11	H13	116.272	C8	C11	C14	89.637
C8	C16	C14	89.728	C8	C16	H17	116.416
C8	C16	H18	112.901	H9	C8	H10	108.136
H9	C8	C11	116.279	H9	C8	C16	116.307
H10	C8	C11	112.989	H10	C8	C16	112.997
C11	C8	C16	89.371	C11	C14	H15	114.184
C11	C14	C16	88.906	H12	C11	H13	108.190
H12	C11	C14	112.938	H13	C11	C14	116.167
C14	C16	H17	115.826	C14	C16	H18	112.952
H15	C14	C16	114.202	H17	C16	H18	108.259

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken	CHELPG
1	C	-0.453	-0.203
2	H	0.148	0.047
3	H	0.151	0.052
4	H	0.152	0.039
5	C	-0.283	0.050
6	H	0.152	-0.019
7	H	0.146	0.015
8	C	-0.319	0.060
9	H	0.158	-0.010
10	H	0.162	-0.008
11	C	-0.307	-0.120
12	H	0.161	0.027
13	H	0.156	0.019
14	C	-0.189	0.173
15	H	0.155	-0.039
16	C	-0.308	-0.124
17	H	0.156	0.003
18	H	0.161	0.034

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

	x	y	z	Total
	0.014	-0.034	0.045	0.058
CHELPG	0.034	-0.010	0.026	0.044
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.071	-0.240	-0.448
y	-0.240	-40.942	-0.015
z	-0.448	-0.015	-39.957

Traceless
	x	y	z
x	-0.622	-0.240	-0.448
y	-0.240	-0.428	-0.015
z	-0.448	-0.015	1.050

Polar
3z²-r²	2.099
x²-y²	-0.130
xy	-0.240
xz	-0.448
yz	-0.015

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

	x	y	z
x	9.588	-0.028	-0.001
y	-0.028	8.460	0.008
z	-0.001	0.008	8.072

<r²> (average value of r²) Å²

<r²>	196.227
(<r²>)^1/2	14.008

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: HF/6-31G

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/6-31G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)