CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-235.506103
Energy at 298.15K	-235.519371
Nuclear repulsion energy	246.569580

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3054	3036	72.64
2	A	3049	3031	26.37
3	A	3041	3023	37.53
4	A	3037	3019	2.13
5	A	3028	3010	12.16
6	A	2994	2977	20.42
7	A	2986	2969	57.60
8	A	2979	2962	5.94
9	A	2978	2961	81.64
10	A	2964	2947	34.72
11	A	2962	2945	12.09
12	A	2943	2926	22.57
13	A	1432	1423	2.68
14	A	1428	1419	3.36
15	A	1420	1412	5.62
16	A	1408	1399	0.77
17	A	1400	1392	1.20
18	A	1394	1386	1.78
19	A	1345	1337	2.92
20	A	1334	1327	0.16
21	A	1283	1275	5.98
22	A	1251	1244	2.24
23	A	1232	1225	0.70
24	A	1226	1218	0.14
25	A	1207	1200	0.08
26	A	1202	1195	0.07
27	A	1194	1187	0.08
28	A	1143	1136	0.62
29	A	1140	1133	0.10
30	A	1092	1085	0.86
31	A	1063	1056	0.04
32	A	1008	1002	0.29
33	A	975	969	0.40
34	A	962	956	2.67
35	A	946	941	0.68
36	A	919	913	1.02
37	A	902	897	0.77
38	A	833	828	0.67
39	A	791	786	0.74
40	A	744	740	0.67
41	A	733	729	1.37
42	A	654	650	3.62
43	A	408	406	0.11
44	A	354	352	0.12
45	A	243	242	0.06
46	A	207	205	0.03
47	A	127	126	0.01
48	A	96	95	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35551.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 35345.0 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 PBEPBE/cc-pVDZ

A	B	C
0.23862	0.07628	0.06749

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.426	0.267	-0.044
H2	2.775	0.114	0.999
H3	3.265	0.004	-0.720
H4	2.227	1.352	-0.169
C5	1.179	-0.570	-0.338
H6	1.416	-1.651	-0.216
H7	0.883	-0.444	-1.405
C8	-1.846	0.323	-0.506
H9	-2.892	0.624	-0.301
H10	-1.707	0.299	-1.605
C11	-0.724	1.121	0.216
H12	-1.096	1.645	1.120
H13	-0.149	1.850	-0.392
C14	-0.013	-0.227	0.561
H15	0.296	-0.331	1.624
C16	-1.332	-0.972	0.185
H17	-1.224	-1.877	-0.448
H18	-1.933	-1.241	1.076

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1104	1.1088	1.1102	1.5311	2.1742	2.1768	4.2979	5.3371	4.4183	3.2750	3.9569	3.0429	2.5613	2.7712	3.9639	4.2528	4.7467
H2	1.1104		1.7908	1.7880	2.1920	2.5370	3.1095	4.8650	5.8374	5.1871	3.7251	4.1645	3.6741	2.8430	2.5957	4.3257	4.6961	4.8999
H3	1.1088	1.7908		1.7885	2.1971	2.5313	2.5182	5.1254	6.2026	5.0583	4.2474	5.0092	3.8949	3.5267	3.7976	4.7854	4.8746	5.6384
H4	1.1102	1.7880	1.7885		2.1961	3.1106	2.5611	4.2149	5.1728	4.3185	2.9856	3.5759	2.4379	2.8363	3.1267	4.2652	4.7346	5.0575
C5	1.5311	2.1920	2.1971	2.1961		1.1131	1.1140	3.1584	4.2429	3.2690	2.6058	3.4934	2.7609	1.5315	2.1646	2.5958	2.7374	3.4830
H6	2.1742	2.5370	2.5313	3.1106	1.1131		1.7760	3.8241	4.8732	3.9349	3.5290	4.3536	3.8387	2.1615	2.5262	2.8592	2.6603	3.6132
H7	2.1768	3.1095	2.5182	2.5611	1.1140	1.7760		2.9739	4.0759	2.7015	2.7679	3.8276	2.7117	2.1710	3.0869	2.7770	2.7222	3.8366
C8	4.2979	4.8650	5.1254	4.2149	3.1584	3.8241	2.9739		1.1079	1.1084	1.5548	2.2258	2.2860	2.1914	3.0904	1.5548	2.2869	2.2262
H9	5.3371	5.8374	6.2026	5.1728	4.2429	4.8732	4.0759	1.1079		1.7925	2.2836	2.5079	3.0063	3.1242	3.8446	2.2842	3.0101	2.5091
H10	4.4183	5.1871	5.0583	4.3185	3.2690	3.9349	2.7015	1.1084	1.7925		2.2271	3.1004	2.5115	2.7998	3.8513	2.2267	2.5111	3.1002
C11	3.2750	3.7251	4.2474	2.9856	2.6058	3.5290	2.7679	1.5548	2.2836	2.2271		1.1082	1.1098	1.5633	2.2650	2.1796	3.1113	2.7891
H12	3.9569	4.1645	5.0092	3.5759	3.4934	4.3536	3.8276	2.2258	2.5079	3.1004	1.1082		1.7951	2.2336	2.4683	2.7885	3.8570	3.0047
H13	3.0429	3.6741	3.8949	2.4379	2.7609	3.8387	2.7117	2.2860	3.0063	2.5115	1.1098	1.7951		2.2893	3.0025	3.1134	3.8794	3.8586
C14	2.5613	2.8430	3.5267	2.8363	1.5315	2.1615	2.1710	2.1914	3.1242	2.7998	1.5633	2.2336	2.2893		1.1114	1.5607	2.2818	2.2314
H15	2.7712	2.5957	3.7976	3.1267	2.1646	2.5262	3.0869	3.0904	3.8446	3.8513	2.2650	2.4683	3.0025	1.1114		2.2650	2.9985	2.4685
C16	3.9639	4.3257	4.7854	4.2652	2.5958	2.8592	2.7770	1.5548	2.2842	2.2267	2.1796	2.7885	3.1134	1.5607	2.2650		1.1097	1.1082
H17	4.2528	4.6961	4.8746	4.7346	2.7374	2.6603	2.7222	2.2869	3.0101	2.5111	3.1113	3.8570	3.8794	2.2818	2.9985	1.1097		1.7972
H18	4.7467	4.8999	5.6384	5.0575	3.4830	3.6132	3.8366	2.2262	2.5091	3.1002	2.7891	3.0047	3.8586	2.2314	2.4685	1.1082	1.7972

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.614	C1	C5	H7	109.756
C1	C5	C14	113.509	H2	C1	H3	107.599
H2	C1	H4	107.254	H2	C1	C5	111.167
H3	C1	H4	107.419	H3	C1	C5	111.669
H4	C1	C5	111.507	C5	C14	C11	114.701
C5	C14	H15	108.938	C5	C14	C16	114.162
H6	C5	H7	105.780	H6	C5	C14	108.605
H7	C5	C14	109.281	C8	C11	H12	112.314
C8	C11	H13	117.191	C8	C11	C14	89.305
C8	C16	C14	89.400	C8	C16	H17	117.270
C8	C16	H18	112.348	H9	C8	H10	107.956
H9	C8	C11	117.113	H9	C8	C16	117.165
H10	C8	C11	112.412	H10	C8	C16	112.378
C11	C8	C16	89.001	C11	C14	H15	114.682
C11	C14	C16	88.482	H12	C11	H13	108.062
H12	C11	C14	112.339	H13	C11	C14	116.814
C14	C16	H17	116.382	C14	C16	H18	112.342
H15	C14	C16	114.870	H17	C16	H18	108.251

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.051
2	H	0.031
3	H	0.027
4	H	0.032
5	C	-0.016
6	H	0.019
7	H	0.011
8	C	-0.036
9	H	0.014
10	H	0.023
11	C	0.017
12	H	0.016
13	H	0.012
14	C	-0.128
15	H	-0.020
16	C	0.027
17	H	0.008
18	H	0.015

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

	x	y	z	Total
	0.022	-0.025	0.034	0.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.533	-0.299	-0.523
y	-0.299	-40.662	0.009
z	-0.523	0.009	-39.669

Traceless
	x	y	z
x	-0.368	-0.299	-0.523
y	-0.299	-0.561	0.009
z	-0.523	0.009	0.929

Polar
3z²-r²	1.858
x²-y²	0.129
xy	-0.299
xz	-0.523
yz	0.009

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

	x	y	z
x	11.319	0.032	-0.014
y	0.032	9.624	0.050
z	-0.014	0.050	9.102

<r²> (average value of r²) Å²

<r²>	196.307
(<r²>)^1/2	14.011

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)