CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-235.693641
Energy at 298.15K	-235.706843
Nuclear repulsion energy	245.265483

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3043	3019	93.03
2	A	3031	3008	45.20
3	A	3028	3004	44.52
4	A	3024	3001	5.69
5	A	3016	2992	12.66
6	A	2990	2967	28.14
7	A	2980	2957	39.40
8	A	2976	2953	98.91
9	A	2972	2949	30.09
10	A	2963	2940	26.06
11	A	2953	2931	15.56
12	A	2937	2914	23.64
13	A	1486	1474	2.10
14	A	1482	1471	0.96
15	A	1478	1466	3.78
16	A	1463	1452	0.39
17	A	1460	1448	0.64
18	A	1452	1441	0.22
19	A	1386	1376	1.43
20	A	1354	1343	0.45
21	A	1310	1300	10.40
22	A	1275	1265	2.83
23	A	1251	1241	0.22
24	A	1245	1235	0.11
25	A	1229	1220	0.07
26	A	1225	1215	0.03
27	A	1213	1204	0.12
28	A	1165	1156	0.75
29	A	1155	1146	0.03
30	A	1106	1098	0.96
31	A	1041	1033	0.07
32	A	997	989	0.34
33	A	972	965	0.59
34	A	962	955	2.03
35	A	922	914	0.18
36	A	902	895	0.89
37	A	891	884	0.74
38	A	829	822	0.63
39	A	789	783	0.78
40	A	747	742	0.11
41	A	732	726	1.13
42	A	665	660	2.64
43	A	405	402	0.11
44	A	352	350	0.15
45	A	241	239	0.05
46	A	206	204	0.03
47	A	121	120	0.00
48	A	78	78	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35747.5 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 35472.2 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 BLYP/6-31G**

A	B	C
0.23867	0.07477	0.06595

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.454	0.273	-0.039
H2	2.788	0.132	1.003
H3	3.292	-0.001	-0.699
H4	2.257	1.349	-0.180
C5	1.199	-0.574	-0.340
H6	1.440	-1.645	-0.206
H7	0.920	-0.455	-1.403
C8	-1.887	0.322	-0.483
H9	-2.917	0.614	-0.226
H10	-1.802	0.308	-1.581
C11	-0.733	1.130	0.201
H12	-1.071	1.673	1.098
H13	-0.176	1.836	-0.436
C14	-0.010	-0.225	0.551
H15	0.288	-0.319	1.610
C16	-1.336	-0.984	0.180
H17	-1.226	-1.866	-0.473
H18	-1.913	-1.285	1.068

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1030	1.1019	1.1025	1.5432	2.1764	2.1787	4.3638	5.3849	4.5265	3.3086	3.9586	3.0850	2.5818	2.7856	3.9988	4.2786	4.7674
H2	1.1030		1.7802	1.7782	2.1963	2.5372	3.1025	4.9092	5.8558	5.2700	3.7466	4.1559	3.7097	2.8567	2.6119	4.3507	4.7203	4.9109
H3	1.1019	1.7802		1.7783	2.1993	2.5254	2.5160	5.1937	6.2574	5.1789	4.2768	5.0062	3.9336	3.5378	3.8023	4.8122	4.8931	5.6455
H4	1.1025	1.7782	1.7783		2.2004	3.1038	2.5576	4.2805	5.2267	4.4185	3.0227	3.5795	2.4952	2.8552	3.1409	4.2996	4.7494	5.0887
C5	1.5432	2.1963	2.1993	2.2004		1.1060	1.1064	3.2170	4.2858	3.3653	2.6321	3.5020	2.7763	1.5417	2.1669	2.6202	2.7514	3.4897
H6	2.1764	2.5372	2.5254	3.1038	1.1060		1.7663	3.8747	4.9075	4.0263	3.5476	4.3599	3.8446	2.1660	2.5262	2.8789	2.6879	3.6051
H7	2.1787	3.1025	2.5160	2.5576	1.1064	1.7663		3.0544	4.1533	2.8321	2.7959	3.8398	2.7176	2.1762	3.0818	2.8062	2.7315	3.8504
C8	4.3638	4.9092	5.1937	4.2805	3.2170	3.8747	3.0544		1.1010	1.1011	1.5656	2.2336	2.2848	2.2114	3.0858	1.5656	2.2861	2.2341
H9	5.3849	5.8558	6.2574	5.2267	4.2858	4.9075	4.1533	1.1010		1.7812	2.2842	2.5065	3.0083	3.1236	3.8096	2.2847	3.0118	2.5077
H10	4.5265	5.2700	5.1789	4.4185	3.3653	4.0263	2.8321	1.1011	1.7812		2.2340	3.0935	2.5072	2.8349	3.8653	2.2335	2.5075	3.0933
C11	3.3086	3.7466	4.2768	3.0227	2.6321	3.5476	2.7959	1.5656	2.2842	2.2340		1.1013	1.1022	1.5746	2.2644	2.1985	3.1099	2.8245
H12	3.9586	4.1559	5.0062	3.5795	3.5020	4.3599	3.8398	2.2336	2.5065	3.0935	1.1013		1.7829	2.2416	2.4651	2.8237	3.8748	3.0761
H13	3.0850	3.7097	3.9336	2.4952	2.7763	3.8446	2.7176	2.2848	3.0083	2.5072	1.1022	1.7829		2.2908	3.0079	3.1111	3.8482	3.8761
C14	2.5818	2.8567	3.5378	2.8552	1.5417	2.1660	2.1762	2.2114	3.1236	2.8349	1.5746	2.2416	2.2908		1.1044	1.5723	2.2846	2.2396
H15	2.7856	2.6119	3.8023	3.1409	2.1669	2.5262	3.0818	3.0858	3.8096	3.8653	2.2644	2.4651	3.0079	1.1044		2.2635	3.0035	2.4643
C16	3.9988	4.3507	4.8122	4.2996	2.6202	2.8789	2.8062	1.5656	2.2847	2.2335	2.1985	2.8237	3.1111	1.5723	2.2635		1.1025	1.1014
H17	4.2786	4.7203	4.8931	4.7494	2.7514	2.6879	2.7315	2.2861	3.0118	2.5075	3.1099	3.8748	3.8482	2.2846	3.0035	1.1025		1.7845
H18	4.7674	4.9109	5.6455	5.0887	3.4897	3.6051	3.8504	2.2341	2.5077	3.0933	2.8245	3.0761	3.8761	2.2396	2.4643	1.1014	1.7845

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.364	C1	C5	H7	109.516
C1	C5	C14	113.634	H2	C1	H3	107.674
H2	C1	H4	107.460	H2	C1	C5	111.100
H3	C1	H4	107.550	H3	C1	C5	111.402
H4	C1	C5	111.456	C5	C14	C11	115.258
C5	C14	H15	108.824	C5	C14	C16	114.583
H6	C5	H7	105.940	H6	C5	C14	108.667
H7	C5	C14	109.430	C8	C11	H12	112.595
C8	C11	H13	116.764	C8	C11	C14	89.533
C8	C16	C14	89.621	C8	C16	H17	116.865
C8	C16	H18	112.634	H9	C8	H10	107.975
H9	C8	C11	116.804	H9	C8	C16	116.843
H10	C8	C11	112.644	H10	C8	C16	112.604
C11	C8	C16	89.195	C11	C14	H15	114.242
C11	C14	C16	88.630	H12	C11	H13	108.021
H12	C11	C14	112.590	H13	C11	C14	116.586
C14	C16	H17	116.228	C14	C16	H18	112.595
H15	C14	C16	114.342	H17	C16	H18	108.131

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.286
2	H	0.089
3	H	0.086
4	H	0.093
5	C	-0.139
6	H	0.075
7	H	0.072
8	C	-0.161
9	H	0.076
10	H	0.082
11	C	-0.157
12	H	0.077
13	H	0.075
14	C	-0.027
15	H	0.056
16	C	-0.159
17	H	0.073
18	H	0.076

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

	x	y	z	Total
	0.005	-0.018	0.030	0.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.288	-0.232	-0.414
y	-0.232	-40.285	-0.002
z	-0.414	-0.002	-39.380

Traceless
	x	y	z
x	-0.455	-0.232	-0.414
y	-0.232	-0.451	-0.002
z	-0.414	-0.002	0.907

Polar
3z²-r²	1.814
x²-y²	-0.003
xy	-0.232
xz	-0.414
yz	-0.002

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	199.076
(<r²>)^1/2	14.109

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

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

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)