CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-233.047872
Energy at 298.15K	-233.060997
Nuclear repulsion energy	243.009924

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3481	3107	3.75
2	A	3478	3104	4.10
3	A	3478	3103	4.54
4	A	3470	3096	0.46
5	A	3467	3094	0.52
6	A	3436	3067	2.86
7	A	3378	3015	3.17
8	A	3354	2993	2.18
9	A	3348	2988	1.13
10	A	3347	2987	4.68
11	A	3331	2972	4.56
12	A	3311	2954	3.00
13	A	1698	1516	2.02
14	A	1691	1509	3.39
15	A	1674	1494	0.30
16	A	1669	1489	0.23
17	A	1652	1475	0.24
18	A	1650	1473	0.02
19	A	1578	1408	0.31
20	A	1530	1365	0.17
21	A	1471	1313	8.00
22	A	1429	1276	0.46
23	A	1406	1254	3.38
24	A	1399	1248	1.95
25	A	1376	1228	0.42
26	A	1367	1220	0.03
27	A	1342	1198	0.03
28	A	1326	1184	0.04
29	A	1284	1146	0.16
30	A	1235	1102	0.75
31	A	1186	1058	0.45
32	A	1119	998	0.66
33	A	1083	966	0.03
34	A	1073	958	1.40
35	A	1059	945	0.09
36	A	1036	924	0.97
37	A	1029	918	2.24
38	A	928	828	0.47
39	A	859	766	3.86
40	A	845	754	1.27
41	A	813	725	1.06
42	A	702	627	2.03
43	A	424	378	0.28
44	A	399	356	0.08
45	A	238	213	0.04
46	A	203	181	0.05
47	A	104	92	0.00
48	A	84	75	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40418.3 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 36069.3 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 B3LYP/STO-3G

A	B	C
0.25441	0.07129	0.06138

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.498	0.332	0.054
H2	2.699	0.319	1.136
H3	3.413	0.017	-0.472
H4	2.269	1.367	-0.241
C5	1.313	-0.615	-0.296
H6	1.574	-1.649	-0.006
H7	1.149	-0.611	-1.388
C8	-2.086	0.333	-0.135
H9	-2.759	0.558	0.708
H10	-2.644	0.440	-1.079
C11	-0.725	1.115	-0.052
H12	-0.695	1.960	0.655
H13	-0.372	1.457	-1.038
C14	-0.006	-0.209	0.422
H15	0.155	-0.199	1.515
C16	-1.309	-1.021	0.052
H17	-1.202	-1.582	-0.890
H18	-1.694	-1.696	0.833

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1008	1.1009	1.1006	1.5565	2.1866	2.1878	4.5878	5.3022	5.2663	3.3181	3.6340	3.2704	2.5884	2.8114	4.0403	4.2716	4.7212
H2	1.1008		1.7848	1.7837	2.2006	2.5383	3.1042	4.9510	5.4799	5.7852	3.7104	3.8005	3.9312	2.8474	2.6233	4.3630	4.7895	4.8422
H3	1.1009	1.7848		1.7844	2.1996	2.5244	2.5212	5.5180	6.3065	6.1016	4.3010	4.6814	4.0887	3.5411	3.8213	4.8629	4.9021	5.5418
H4	1.1006	1.7837	1.7844		2.2012	3.1040	2.5458	4.4770	5.1799	5.0691	3.0098	3.1524	2.7596	2.8460	3.1628	4.3115	4.6008	5.1223
C5	1.5565	2.2006	2.1996	2.2012		1.1049	1.1042	3.5326	4.3549	4.1696	2.6844	3.4010	2.7724	1.5561	2.1889	2.6763	2.7597	3.3888
H6	2.1866	2.5383	2.5244	3.1040	1.1049		1.7791	4.1644	4.9150	4.8277	3.5955	4.3140	3.8081	2.1808	2.5355	2.9516	2.9144	3.3743
H7	2.1878	3.1042	2.5212	2.5458	1.1042	1.7791		3.5955	4.5861	3.9482	2.8769	3.7662	2.5914	2.1845	3.0954	2.8783	2.5924	3.7671
C8	4.5878	4.9510	5.5180	4.4770	3.5326	4.1644	3.5955		1.1017	1.1018	1.5722	2.2815	2.2401	2.2200	2.8336	1.5720	2.2406	2.2823
H9	5.3022	5.4799	6.3065	5.1799	4.3549	4.9150	4.5861	1.1017		1.7944	2.2418	2.4955	3.0911	2.8716	3.1175	2.2415	3.0916	2.4965
H10	5.2663	5.7852	6.1016	5.0691	4.1696	4.8277	3.9482	1.1018	1.7944		2.2793	3.0193	2.4899	3.1033	3.8695	2.2791	2.4907	3.0202
C11	3.3181	3.7104	4.3010	3.0098	2.6844	3.5955	2.8769	1.5722	2.2418	2.2793		1.1018	1.1021	1.5790	2.2264	2.2170	2.8649	3.1025
H12	3.6340	3.8005	4.6814	3.1524	3.4010	4.3140	3.7662	2.2815	2.4955	3.0193	1.1018		1.7955	2.2872	2.4748	3.1024	3.8976	3.7941
H13	3.2704	3.9312	4.0887	2.7596	2.7724	3.8081	2.5914	2.2401	3.0911	2.4899	1.1021	1.7955		2.2454	3.0888	2.8651	3.1546	3.8979
C14	2.5884	2.8474	3.5411	2.8460	1.5561	2.1808	2.1845	2.2200	2.8716	3.1033	1.5790	2.2872	2.2454		1.1049	1.5790	2.2445	2.2865
H15	2.8114	2.6233	3.8213	3.1628	2.1889	2.5355	3.0954	2.8336	3.1175	3.8695	2.2264	2.4748	3.0888	1.1049		2.2270	3.0886	2.4747
C16	4.0403	4.3630	4.8629	4.3115	2.6763	2.9516	2.8783	1.5720	2.2415	2.2791	2.2170	3.1024	2.8651	1.5790	2.2270		1.1020	1.1018
H17	4.2716	4.7895	4.9021	4.6008	2.7597	2.9144	2.5924	2.2406	3.0916	2.4907	2.8649	3.8976	3.1546	2.2445	3.0886	1.1020		1.7955
H18	4.7212	4.8422	5.5418	5.1223	3.3888	3.3743	3.7671	2.2823	2.4965	3.0202	3.1025	3.7941	3.8979	2.2865	2.4747	1.1018	1.7955

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.314	C1	C5	H7	109.449
C1	C5	C14	112.521	H2	C1	H3	108.315
H2	C1	H4	108.239	H2	C1	C5	110.644
H3	C1	H4	108.296	H3	C1	C5	110.561
H4	C1	C5	110.699	C5	C14	C11	117.793
C5	C14	H15	109.524	C5	C14	C16	117.219
H6	C5	H7	107.291	H6	C5	C14	108.900
H7	C5	C14	109.225	C8	C11	H12	116.015
C8	C11	H13	112.600	C8	C11	C14	89.576
C8	C16	C14	89.583	C8	C16	H17	112.655
C8	C16	H18	116.095	H9	C8	H10	109.046
H9	C8	C11	112.756	H9	C8	C16	112.753
H10	C8	C11	115.825	H10	C8	C16	115.823
C11	C8	C16	89.672	C11	C14	H15	110.868
C11	C14	C16	89.174	H12	C11	H13	109.120
H12	C11	C14	115.981	H13	C11	C14	112.540
C14	C16	H17	112.469	C14	C16	H18	115.911
H15	C14	C16	110.916	H17	C16	H18	109.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	H	0.071
3	H	0.072
4	H	0.072
5	C	-0.131
6	H	0.069
7	H	0.066
8	C	-0.138
9	H	0.069
10	H	0.067
11	C	-0.139
12	H	0.066
13	H	0.067
14	C	-0.051
15	H	0.064
16	C	-0.139
17	H	0.068
18	H	0.066

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

	x	y	z	Total
	0.058	-0.026	0.008	0.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.749	-0.136	-0.190
y	-0.136	-37.508	0.028
z	-0.190	0.028	-36.431

Traceless
	x	y	z
x	-0.780	-0.136	-0.190
y	-0.136	-0.418	0.028
z	-0.190	0.028	1.198

Polar
3z²-r²	2.395
x²-y²	-0.241
xy	-0.136
xz	-0.190
yz	0.028

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

	x	y	z
x	5.423	-0.012	-0.001
y	-0.012	4.679	-0.003
z	-0.001	-0.003	4.438

<r²> (average value of r²) Å²

<r²>	204.747
(<r²>)^1/2	14.309

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B3LYP/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: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)