CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-235.512919
Energy at 298.15K	-235.526227
Nuclear repulsion energy	247.114825

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3025	72.34
2	A	3060	3018	30.04
3	A	3053	3011	42.21
4	A	3049	3007	2.59
5	A	3041	3000	13.52
6	A	3008	2967	25.18
7	A	3000	2959	52.53
8	A	2994	2953	8.73
9	A	2992	2951	78.21
10	A	2978	2937	35.80
11	A	2975	2934	12.50
12	A	2956	2915	20.85
13	A	1473	1453	3.05
14	A	1470	1449	3.01
15	A	1464	1444	5.20
16	A	1448	1428	1.16
17	A	1446	1426	1.06
18	A	1436	1416	1.27
19	A	1373	1354	4.04
20	A	1351	1332	0.30
21	A	1300	1282	6.76
22	A	1268	1251	1.51
23	A	1246	1229	1.26
24	A	1241	1224	0.33
25	A	1223	1207	0.09
26	A	1215	1199	0.01
27	A	1210	1193	0.15
28	A	1155	1139	0.89
29	A	1153	1137	0.14
30	A	1104	1088	1.29
31	A	1061	1047	0.06
32	A	1008	994	0.02
33	A	981	968	0.39
34	A	971	957	3.71
35	A	944	931	0.55
36	A	920	907	1.43
37	A	905	893	0.76
38	A	841	830	1.06
39	A	797	786	0.57
40	A	751	740	0.55
41	A	738	728	1.80
42	A	652	643	3.88
43	A	409	403	0.16
44	A	353	348	0.19
45	A	242	239	0.06
46	A	208	205	0.04
47	A	134	132	0.01
48	A	111	110	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35885.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 35394.0 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/6-31G**

A	B	C
0.23789	0.07672	0.06802

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.421	0.266	-0.048
H2	2.770	0.112	0.987
H3	3.251	0.006	-0.724
H4	2.218	1.344	-0.170
C5	1.171	-0.573	-0.338
H6	1.410	-1.647	-0.221
H7	0.873	-0.443	-1.396
C8	-1.825	0.326	-0.526
H9	-2.871	0.632	-0.366
H10	-1.642	0.293	-1.613
C11	-0.723	1.120	0.230
H12	-1.115	1.621	1.130
H13	-0.142	1.859	-0.348
C14	-0.015	-0.231	0.569
H15	0.296	-0.342	1.624
C16	-1.339	-0.966	0.188
H17	-1.240	-1.879	-0.422
H18	-1.950	-1.206	1.073

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1035	1.1022	1.1033	1.5327	2.1708	2.1720	4.2725	5.3133	4.3530	3.2689	3.9653	3.0321	2.5618	2.7718	3.9629	4.2592	4.7461
H2	1.1035		1.7809	1.7782	2.1871	2.5308	3.0971	4.8428	5.8244	5.1242	3.7137	4.1708	3.6493	2.8380	2.5957	4.3226	4.6941	4.9017
H3	1.1022	1.7809		1.7789	2.1927	2.5247	2.5118	5.0895	6.1639	4.9806	4.2357	5.0109	3.8843	3.5212	3.7910	4.7790	4.8795	5.6345
H4	1.1033	1.7782	1.7789		2.1905	3.0987	2.5507	4.1840	5.1418	4.2520	2.9762	3.5886	2.4221	2.8314	3.1241	4.2557	4.7337	5.0417
C5	1.5327	2.1871	2.1927	2.1905		1.1066	1.1073	3.1339	4.2181	3.2074	2.6033	3.4924	2.7642	1.5328	2.1615	2.5945	2.7435	3.4836
H6	2.1708	2.5308	2.5247	3.0987	1.1066		1.7669	3.8017	4.8522	3.8750	3.5227	4.3452	3.8366	2.1591	2.5198	2.8615	2.6677	3.6277
H7	2.1720	3.0971	2.5118	2.5507	1.1073	1.7669		2.9366	4.0286	2.6285	2.7625	3.8198	2.7252	2.1674	3.0771	2.7701	2.7337	3.8273
C8	4.2725	4.8428	5.0895	4.1840	3.1339	3.8017	2.9366		1.1016	1.1020	1.5543	2.2183	2.2831	2.1875	3.0934	1.5543	2.2841	2.2186
H9	5.3133	5.8244	6.1639	5.1418	4.2181	4.8522	4.0286	1.1016		1.7833	2.2816	2.5087	2.9917	3.1262	3.8648	2.2821	2.9953	2.5096
H10	4.3530	5.1242	4.9806	4.2520	3.2074	3.8750	2.6285	1.1020	1.7833		2.2184	3.0917	2.5097	2.7714	3.8256	2.2180	2.5095	3.0914
C11	3.2689	3.7137	4.2357	2.9762	2.6033	3.5227	2.7625	1.5543	2.2816	2.2184		1.1022	1.1034	1.5626	2.2629	2.1749	3.1124	2.7616
H12	3.9653	4.1708	5.0109	3.5886	3.4924	4.3452	3.8198	2.2183	2.5087	3.0917	1.1022		1.7855	2.2257	2.4676	2.7612	3.8306	2.9475
H13	3.0321	3.6493	3.8843	2.4221	2.7642	3.8366	2.7252	2.2831	2.9917	2.5097	1.1034	1.7855		2.2864	2.9881	3.1141	3.8968	3.8317
C14	2.5618	2.8380	3.5212	2.8314	1.5328	2.1591	2.1674	2.1875	3.1262	2.7714	1.5626	2.2257	2.2864		1.1055	1.5605	2.2799	2.2238
H15	2.7718	2.5957	3.7910	3.1241	2.1615	2.5198	3.0771	3.0934	3.8648	3.8256	2.2629	2.4676	2.9881	1.1055		2.2632	2.9848	2.4681
C16	3.9629	4.3226	4.7790	4.2557	2.5945	2.8615	2.7701	1.5543	2.2821	2.2180	2.1749	2.7612	3.1141	1.5605	2.2632		1.1034	1.1022
H17	4.2592	4.6941	4.8795	4.7337	2.7435	2.6677	2.7337	2.2841	2.9953	2.5095	3.1124	3.8306	3.8968	2.2799	2.9848	1.1034		1.7876
H18	4.7461	4.9017	5.6345	5.0417	3.4836	3.6277	3.8273	2.2186	2.5096	3.0914	2.7616	2.9475	3.8317	2.2238	2.4681	1.1022	1.7876

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	109.664
C1	C5	C14	113.379	H2	C1	H3	107.683
H2	C1	H4	107.376	H2	C1	C5	111.075
H3	C1	H4	107.528	H3	C1	C5	111.608
H4	C1	C5	111.366	C5	C14	C11	114.494
C5	C14	H15	108.954	C5	C14	C16	114.017
H6	C5	H7	105.896	H6	C5	C14	108.703
H7	C5	C14	109.307	C8	C11	H12	112.123
C8	C11	H13	117.413	C8	C11	C14	89.149
C8	C16	C14	89.224	C8	C16	H17	117.503
C8	C16	H18	112.139	H9	C8	H10	108.048
H9	C8	C11	117.410	H9	C8	C16	117.448
H10	C8	C11	112.142	H10	C8	C16	112.103
C11	C8	C16	88.796	C11	C14	H15	114.943
C11	C14	C16	88.278	H12	C11	H13	108.107
H12	C11	C14	112.123	H13	C11	C14	117.059
C14	C16	H17	116.668	C14	C16	H18	112.122
H15	C14	C16	115.118	H17	C16	H18	108.286

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.367
2	H	0.118
3	H	0.117
4	H	0.121
5	C	-0.205
6	H	0.110
7	H	0.105
8	C	-0.226
9	H	0.108
10	H	0.116
11	C	-0.215
12	H	0.111
13	H	0.105
14	C	-0.088
15	H	0.093
16	C	-0.217
17	H	0.104
18	H	0.111

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

	x	y	z	Total
	0.005	-0.022	0.030	0.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.907	-0.254	-0.469
y	-0.254	-39.994	0.015
z	-0.469	0.015	-39.099

Traceless
	x	y	z
x	-0.360	-0.254	-0.469
y	-0.254	-0.491	0.015
z	-0.469	0.015	0.851

Polar
3z²-r²	1.703
x²-y²	0.087
xy	-0.254
xz	-0.469
yz	0.015

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

	x	y	z
x	10.661	-0.011	-0.051
y	-0.011	9.065	0.036
z	-0.051	0.036	8.629

<r²> (average value of r²) Å²

<r²>	194.905
(<r²>)^1/2	13.961

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

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

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)