CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-235.890587
Energy at 298.15K	-235.903994
Nuclear repulsion energy	247.286883

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3002	109.35
2	A	3089	2985	43.06
3	A	3087	2983	27.42
4	A	3084	2980	50.96
5	A	3077	2974	12.34
6	A	3057	2954	20.34
7	A	3045	2942	59.49
8	A	3041	2938	107.65
9	A	3037	2935	25.62
10	A	3025	2923	29.10
11	A	3021	2920	10.97
12	A	3003	2902	23.76
13	A	1527	1475	3.74
14	A	1523	1472	5.10
15	A	1518	1467	7.68
16	A	1504	1453	0.80
17	A	1499	1448	1.65
18	A	1493	1443	3.53
19	A	1425	1377	5.51
20	A	1399	1352	0.17
21	A	1353	1307	4.57
22	A	1316	1272	0.63
23	A	1289	1245	2.21
24	A	1283	1240	0.70
25	A	1269	1226	0.02
26	A	1262	1219	0.01
27	A	1252	1209	0.05
28	A	1202	1161	1.04
29	A	1191	1151	0.02
30	A	1141	1103	0.88
31	A	1079	1042	0.09
32	A	1032	997	0.24
33	A	1006	972	0.31
34	A	995	961	2.90
35	A	956	924	0.43
36	A	934	903	1.69
37	A	924	893	1.19
38	A	857	828	0.60
39	A	813	786	0.61
40	A	772	746	0.07
41	A	754	728	1.55
42	A	689	666	2.54
43	A	418	404	0.10
44	A	362	350	0.08
45	A	246	237	0.04
46	A	210	203	0.02
47	A	126	122	0.00
48	A	84	81	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36686.3 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35449.9 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/6-311G*

A	B	C
0.24258	0.07605	0.06708

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.433	0.270	-0.038
H2	2.769	0.122	0.994
H3	3.264	0.003	-0.696
H4	2.241	1.339	-0.169
C5	1.188	-0.568	-0.339
H6	1.425	-1.632	-0.210
H7	0.909	-0.448	-1.394
C8	-1.872	0.319	-0.478
H9	-2.893	0.608	-0.219
H10	-1.792	0.306	-1.568
C11	-0.726	1.121	0.198
H12	-1.060	1.663	1.087
H13	-0.174	1.820	-0.436
C14	-0.010	-0.222	0.547
H15	0.285	-0.315	1.598
C16	-1.324	-0.976	0.179
H17	-1.213	-1.851	-0.469
H18	-1.897	-1.277	1.060

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0946	1.0937	1.0941	1.5308	2.1593	2.1626	4.3276	5.3396	4.4940	3.2800	3.9244	3.0588	2.5594	2.7624	3.9638	4.2396	4.7271
H2	1.0946		1.7650	1.7638	2.1799	2.5166	3.0797	4.8727	5.8106	5.2346	3.7208	4.1279	3.6860	2.8354	2.5935	4.3150	4.6783	4.8716
H3	1.0937	1.7650		1.7634	2.1828	2.5079	2.4969	5.1503	6.2050	5.1400	4.2392	4.9627	3.8973	3.5091	3.7734	4.7719	4.8506	5.5998
H4	1.0941	1.7638	1.7634		2.1854	3.0813	2.5433	4.2492	5.1863	4.3927	2.9982	3.5467	2.4773	2.8318	3.1125	4.2654	4.7113	5.0479
C5	1.5308	2.1799	2.1828	2.1854		1.0974	1.0981	3.1887	4.2483	3.3400	2.6080	3.4723	2.7502	1.5288	2.1515	2.5964	2.7249	3.4603
H6	2.1593	2.5166	2.5079	3.0813	1.0974		1.7516	3.8401	4.8641	3.9934	3.5168	4.3252	3.8103	2.1489	2.5104	2.8521	2.6593	3.5740
H7	2.1626	3.0797	2.4969	2.5433	1.0981	1.7516		3.0270	4.1174	2.8103	2.7695	3.8059	2.6894	2.1594	3.0594	2.7823	2.7069	3.8191
C8	4.3276	4.8727	5.1503	4.2492	3.1887	3.8401	3.0270		1.0922	1.0926	1.5533	2.2165	2.2662	2.1936	3.0604	1.5531	2.2678	2.2169
H9	5.3396	5.8106	6.2050	5.1863	4.2483	4.8641	4.1174	1.0922		1.7668	2.2653	2.4852	2.9844	3.0966	3.7754	2.2656	2.9885	2.4863
H10	4.4940	5.2346	5.1400	4.3927	3.3400	3.9934	2.8103	1.0926	1.7668		2.2180	3.0697	2.4881	2.8159	3.8372	2.2175	2.4888	3.0695
C11	3.2800	3.7208	4.2392	2.9982	2.6080	3.5168	2.7695	1.5533	2.2653	2.2180		1.0928	1.0935	1.5615	2.2458	2.1807	3.0839	2.8039
H12	3.9244	4.1279	4.9627	3.5467	3.4723	4.3252	3.8059	2.2165	2.4852	3.0697	1.0928		1.7686	2.2241	2.4459	2.8032	3.8452	3.0566
H13	3.0588	3.6860	3.8973	2.4773	2.7502	3.8103	2.6894	2.2662	2.9844	2.4881	1.0935	1.7686		2.2722	2.9844	3.0853	3.8145	3.8466
C14	2.5594	2.8354	3.5091	2.8318	1.5288	2.1489	2.1594	2.1936	3.0966	2.8159	1.5615	2.2241	2.2722		1.0956	1.5589	2.2651	2.2220
H15	2.7624	2.5935	3.7734	3.1125	2.1515	2.5104	3.0594	3.0604	3.7754	3.8372	2.2458	2.4459	2.9844	1.0956		2.2444	2.9787	2.4445
C16	3.9638	4.3150	4.7719	4.2654	2.5964	2.8521	2.7823	1.5531	2.2656	2.2175	2.1807	2.8032	3.0853	1.5589	2.2444		1.0939	1.0930
H17	4.2396	4.6783	4.8506	4.7113	2.7249	2.6593	2.7069	2.2678	2.9885	2.4888	3.0839	3.8452	3.8145	2.2651	2.9787	1.0939		1.7705
H18	4.7271	4.8716	5.5998	5.0479	3.4603	3.5740	3.8191	2.2169	2.4863	3.0695	2.8039	3.0566	3.8466	2.2220	2.4445	1.0930	1.7705

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.381	C1	C5	H7	109.597
C1	C5	C14	113.547	H2	C1	H3	107.523
H2	C1	H4	107.392	H2	C1	C5	111.171
H3	C1	H4	107.423	H3	C1	C5	111.466
H4	C1	C5	111.646	C5	C14	C11	115.108
C5	C14	H15	109.011	C5	C14	C16	114.466
H6	C5	H7	105.838	H6	C5	C14	108.704
H7	C5	C14	109.483	C8	C11	H12	112.622
C8	C11	H13	116.715	C8	C11	C14	89.541
C8	C16	C14	89.641	C8	C16	H17	116.840
C8	C16	H18	112.658	H9	C8	H10	107.934
H9	C8	C11	116.723	H9	C8	C16	116.764
H10	C8	C11	112.759	H10	C8	C16	112.729
C11	C8	C16	89.175	C11	C14	H15	114.250
C11	C14	C16	88.671	H12	C11	H13	107.979
H12	C11	C14	112.648	H13	C11	C14	116.597
C14	C16	H17	116.171	C14	C16	H18	112.654
H15	C14	C16	114.325	H17	C16	H18	108.118

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.613	-0.303
2	H	0.201	0.070
3	H	0.207	0.077
4	H	0.207	0.063
5	C	-0.400	0.066
6	H	0.202	-0.019
7	H	0.195	0.030
8	C	-0.404	0.067
9	H	0.203	0.010
10	H	0.205	0.010
11	C	-0.404	-0.297
12	H	0.206	0.083
13	H	0.200	0.075
14	C	-0.198	0.235
15	H	0.191	-0.030
16	C	-0.401	-0.257
17	H	0.200	0.039
18	H	0.205	0.080

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

	x	y	z	Total
	0.006	-0.045	0.045	0.064
CHELPG
AIM
ESP	0.006	-0.006	0.029	0.030

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.222	-0.357	-0.595
y	-0.357	-41.097	-0.027
z	-0.595	-0.027	-39.855

Traceless
	x	y	z
x	-0.746	-0.357	-0.595
y	-0.357	-0.558	-0.027
z	-0.595	-0.027	1.305

Polar
3z²-r²	2.609
x²-y²	-0.125
xy	-0.357
xz	-0.595
yz	-0.027

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

	x	y	z
x	11.000	0.033	0.045
y	0.033	9.508	0.032
z	0.045	0.032	8.912

<r²> (average value of r²) Å²

<r²>	196.656
(<r²>)^1/2	14.023

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)