CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-235.496951
Energy at 298.15K	-235.510243
Nuclear repulsion energy	247.019272

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3013	77.38
2	A	3056	3006	33.24
3	A	3050	2999	44.10
4	A	3045	2995	2.36
5	A	3037	2987	14.58
6	A	3007	2958	25.65
7	A	2997	2948	46.53
8	A	2992	2943	77.33
9	A	2991	2942	22.10
10	A	2979	2929	29.67
11	A	2972	2923	18.25
12	A	2953	2904	20.97
13	A	1490	1465	3.92
14	A	1486	1462	2.62
15	A	1481	1457	5.56
16	A	1467	1443	1.02
17	A	1462	1438	1.26
18	A	1453	1429	1.39
19	A	1388	1365	4.32
20	A	1360	1337	0.26
21	A	1312	1290	7.18
22	A	1277	1256	1.42
23	A	1254	1234	1.31
24	A	1248	1228	0.39
25	A	1230	1210	0.09
26	A	1223	1203	0.01
27	A	1218	1198	0.14
28	A	1161	1142	0.40
29	A	1161	1142	0.64
30	A	1111	1092	1.33
31	A	1065	1048	0.07
32	A	1012	995	0.02
33	A	986	970	0.45
34	A	976	960	3.75
35	A	948	932	0.52
36	A	925	909	1.48
37	A	910	895	0.86
38	A	844	830	1.03
39	A	801	788	0.63
40	A	755	742	0.52
41	A	742	730	1.79
42	A	654	643	3.76
43	A	410	403	0.16
44	A	353	347	0.20
45	A	240	236	0.07
46	A	209	205	0.04
47	A	132	130	0.01
48	A	106	104	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35995.4 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 35401.5 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 PBEPBEultrafine/6-31G*

A	B	C
0.23791	0.07665	0.06796

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.421	0.266	-0.047
H2	2.771	0.112	0.989
H3	3.253	0.004	-0.724
H4	2.219	1.345	-0.170
C5	1.172	-0.573	-0.339
H6	1.411	-1.648	-0.221
H7	0.874	-0.442	-1.398
C8	-1.827	0.325	-0.525
H9	-2.874	0.630	-0.359
H10	-1.649	0.293	-1.613
C11	-0.724	1.120	0.228
H12	-1.115	1.623	1.128
H13	-0.143	1.858	-0.354
C14	-0.015	-0.230	0.569
H15	0.296	-0.340	1.625
C16	-1.338	-0.966	0.188
H17	-1.237	-1.880	-0.424
H18	-1.948	-1.209	1.074

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1049	1.1036	1.1046	1.5329	2.1716	2.1727	4.2756	5.3167	4.3611	3.2707	3.9660	3.0340	2.5617	2.7714	3.9630	4.2584	4.7468
H2	1.1049		1.7833	1.7807	2.1880	2.5317	3.0991	4.8454	5.8262	5.1320	3.7161	4.1716	3.6531	2.8380	2.5945	4.3223	4.6934	4.9013
H3	1.1036	1.7833		1.7815	2.1933	2.5249	2.5122	5.0938	6.1691	4.9899	4.2386	5.0129	3.8867	3.5220	3.7918	4.7798	4.8785	5.6357
H4	1.1046	1.7807	1.7815		2.1916	3.1008	2.5516	4.1878	5.1461	4.2603	2.9783	3.5887	2.4243	2.8319	3.1242	4.2571	4.7341	5.0441
C5	1.5329	2.1880	2.1933	2.1916		1.1078	1.1085	3.1362	4.2209	3.2142	2.6041	3.4936	2.7639	1.5329	2.1625	2.5945	2.7424	3.4843
H6	2.1716	2.5317	2.5249	3.1008	1.1078		1.7690	3.8041	4.8547	3.8818	3.5245	4.3478	3.8374	2.1603	2.5219	2.8615	2.6663	3.6274
H7	2.1727	3.0991	2.5122	2.5516	1.1085	1.7690		2.9407	4.0344	2.6367	2.7637	3.8218	2.7232	2.1690	3.0796	2.7722	2.7340	3.8304
C8	4.2756	4.8454	5.0938	4.1878	3.1362	3.8041	2.9407		1.1028	1.1030	1.5542	2.2194	2.2835	2.1881	3.0938	1.5544	2.2846	2.2195
H9	5.3167	5.8262	6.1691	5.1461	4.2209	4.8547	4.0344	1.1028		1.7852	2.2815	2.5081	2.9937	3.1261	3.8632	2.2821	2.9971	2.5086
H10	4.3611	5.1320	4.9899	4.2603	3.2142	3.8818	2.6367	1.1030	1.7852		2.2200	3.0935	2.5104	2.7754	3.8297	2.2198	2.5105	3.0932
C11	3.2707	3.7161	4.2386	2.9783	2.6041	3.5245	2.7637	1.5542	2.2815	2.2200		1.1032	1.1045	1.5629	2.2638	2.1752	3.1126	2.7643
H12	3.9660	4.1716	5.0129	3.5887	3.4936	4.3478	3.8218	2.2194	2.5081	3.0935	1.1032		1.7876	2.2270	2.4686	2.7640	3.8339	2.9531
H13	3.0340	3.6531	3.8867	2.4243	2.7639	3.8374	2.7232	2.2835	2.9937	2.5104	1.1045	1.7876		2.2867	2.9901	3.1141	3.8953	3.8348
C14	2.5617	2.8380	3.5220	2.8319	1.5329	2.1603	2.1690	2.1881	3.1261	2.7754	1.5629	2.2270	2.2867		1.1065	1.5606	2.2805	2.2254
H15	2.7714	2.5945	3.7918	3.1242	2.1625	2.5219	3.0796	3.0938	3.8632	3.8297	2.2638	2.4686	2.9901	1.1065		2.2637	2.9867	2.4691
C16	3.9630	4.3223	4.7798	4.2571	2.5945	2.8615	2.7722	1.5544	2.2821	2.2198	2.1752	2.7640	3.1141	1.5606	2.2637		1.1046	1.1033
H17	4.2584	4.6934	4.8785	4.7341	2.7424	2.6663	2.7340	2.2846	2.9971	2.5105	3.1126	3.8339	3.8953	2.2805	2.9867	1.1046		1.7896
H18	4.7468	4.9013	5.6357	5.0441	3.4843	3.6274	3.8304	2.2195	2.5086	3.0932	2.7643	2.9531	3.8348	2.2254	2.4691	1.1033	1.7896

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.591	C1	C5	H7	109.638
C1	C5	C14	113.358	H2	C1	H3	107.702
H2	C1	H4	107.401	H2	C1	C5	111.057
H3	C1	H4	107.563	H3	C1	C5	111.557
H4	C1	C5	111.360	C5	C14	C11	114.530
C5	C14	H15	108.964	C5	C14	C16	114.008
H6	C5	H7	105.910	H6	C5	C14	108.720
H7	C5	C14	109.351	C8	C11	H12	112.157
C8	C11	H13	117.377	C8	C11	C14	89.170
C8	C16	C14	89.247	C8	C16	H17	117.458
C8	C16	H18	112.146	H9	C8	H10	108.058
H9	C8	C11	117.326	H9	C8	C16	117.364
H10	C8	C11	112.213	H10	C8	C16	112.183
C11	C8	C16	88.812	C11	C14	H15	114.932
C11	C14	C16	88.278	H12	C11	H13	108.139
H12	C11	C14	112.149	H13	C11	C14	116.981
C14	C16	H17	116.623	C14	C16	H18	112.173
H15	C14	C16	115.089	H17	C16	H18	108.298

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.485
2	H	0.155
3	H	0.156
4	H	0.158
5	C	-0.285
6	H	0.146
7	H	0.142
8	C	-0.303
9	H	0.148
10	H	0.152
11	C	-0.299
12	H	0.148
13	H	0.145
14	C	-0.101
15	H	0.130
16	C	-0.300
17	H	0.144
18	H	0.148

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

	x	y	z	Total
	0.001	-0.025	0.033	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.966	-0.282	-0.502
y	-0.282	-40.022	0.010
z	-0.502	0.010	-39.051

Traceless
	x	y	z
x	-0.430	-0.282	-0.502
y	-0.282	-0.513	0.010
z	-0.502	0.010	0.943

Polar
3z²-r²	1.886
x²-y²	0.055
xy	-0.282
xz	-0.502
yz	0.010

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

	x	y	z
x	10.506	-0.015	-0.053
y	-0.015	8.950	0.036
z	-0.053	0.036	8.526

<r²> (average value of r²) Å²

<r²>	195.060
(<r²>)^1/2	13.966

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)