CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-235.769365
Energy at 298.15K	-235.782559
Nuclear repulsion energy	245.646583

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3029	3020	92.11
2	A	3011	3002	11.04
3	A	3009	3000	34.99
4	A	3005	2996	53.80
5	A	3000	2991	8.55
6	A	2983	2974	29.85
7	A	2972	2963	28.45
8	A	2968	2959	97.15
9	A	2958	2950	50.48
10	A	2952	2943	22.33
11	A	2941	2932	11.61
12	A	2925	2916	21.06
13	A	1474	1470	3.41
14	A	1471	1467	2.15
15	A	1466	1462	5.31
16	A	1454	1449	0.31
17	A	1452	1447	0.80
18	A	1444	1439	1.65
19	A	1377	1372	2.56
20	A	1344	1340	0.48
21	A	1309	1305	6.63
22	A	1273	1269	0.97
23	A	1241	1237	1.08
24	A	1238	1234	0.22
25	A	1232	1228	0.05
26	A	1219	1215	0.00
27	A	1210	1206	0.08
28	A	1164	1161	0.84
29	A	1152	1148	0.01
30	A	1104	1100	0.59
31	A	1035	1032	0.10
32	A	993	990	0.30
33	A	970	967	0.50
34	A	955	952	2.19
35	A	915	912	0.21
36	A	894	891	0.92
37	A	885	883	1.04
38	A	820	817	0.37
39	A	784	782	0.80
40	A	746	744	0.02
41	A	726	723	1.06
42	A	675	673	2.02
43	A	404	403	0.07
44	A	352	351	0.07
45	A	236	235	0.03
46	A	202	202	0.02
47	A	119	119	0.00
48	A	65	64	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35574.2 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 35467.5 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/cc-pVTZ

A	B	C
0.24209	0.07461	0.06559

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.457	0.276	-0.031
H2	2.781	0.137	1.009
H3	3.296	-0.001	-0.681
H4	2.264	1.347	-0.178
C5	1.208	-0.570	-0.339
H6	1.447	-1.636	-0.198
H7	0.939	-0.457	-1.401
C8	-1.912	0.320	-0.450
H9	-2.921	0.601	-0.129
H10	-1.893	0.318	-1.546
C11	-0.732	1.128	0.180
H12	-1.032	1.698	1.067
H13	-0.192	1.805	-0.493
C14	-0.007	-0.220	0.535
H15	0.281	-0.305	1.592
C16	-1.326	-0.989	0.172
H17	-1.210	-1.844	-0.506
H18	-1.880	-1.326	1.056

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0983	1.0973	1.0978	1.5400	2.1689	2.1723	4.3896	5.3886	4.6066	3.3079	3.9240	3.0931	2.5761	2.7761	3.9940	4.2617	4.7491
H2	1.0983		1.7729	1.7716	2.1891	2.5260	3.0911	4.9181	5.8326	5.3298	3.7430	4.1199	3.7247	2.8499	2.6046	4.3397	4.7055	4.8848
H3	1.0973	1.7729		1.7707	2.1920	2.5158	2.5068	5.2237	6.2708	5.2709	4.2716	4.9673	3.9324	3.5267	3.7886	4.8032	4.8715	5.6183
H4	1.0978	1.7716	1.7707		2.1946	3.0925	2.5508	4.3092	5.2383	4.4957	3.0252	3.5400	2.5179	2.8493	3.1289	4.2970	4.7276	5.0826
C5	1.5400	2.1891	2.1920	2.1946		1.1010	1.1015	3.2464	4.2969	3.4442	2.6302	3.4839	2.7613	1.5364	2.1580	2.6183	2.7372	3.4709
H6	2.1689	2.5260	2.5158	3.0925	1.1010		1.7591	3.8949	4.9078	4.0977	3.5399	4.3426	3.8224	2.1570	2.5167	2.8709	2.6822	3.5680
H7	2.1723	3.0911	2.5068	2.5508	1.1015	1.7591		3.1045	4.1998	2.9402	2.7942	3.8237	2.6874	2.1676	3.0682	2.8084	2.7091	3.8386
C8	4.3896	4.9181	5.2237	4.3092	3.2464	3.8949	3.1045		1.0954	1.0956	1.5633	2.2312	2.2733	2.2122	3.0609	1.5632	2.2750	2.2312
H9	5.3886	5.8326	6.2708	5.2383	4.2969	4.9078	4.1998	1.0954		1.7728	2.2724	2.4906	3.0047	3.0999	3.7462	2.2726	3.0081	2.4910
H10	4.6066	5.3298	5.2709	4.4957	3.4442	4.0977	2.9402	1.0956	1.7728		2.2322	3.0778	2.4927	2.8598	3.8676	2.2320	2.4943	3.0777
C11	3.3079	3.7430	4.2716	3.0252	2.6302	3.5399	2.7942	1.5633	2.2724	2.2322		1.0958	1.0966	1.5720	2.2523	2.1990	3.0871	2.8475
H12	3.9240	4.1199	4.9673	3.5400	3.4839	4.3426	3.8237	2.2312	2.4906	3.0778	1.0958		1.7745	2.2394	2.4516	2.8477	3.8795	3.1413
H13	3.0931	3.7247	3.9324	2.5179	2.7613	3.8224	2.6874	2.2733	3.0047	2.4927	1.0966	1.7745		2.2787	3.0033	3.0878	3.7877	3.8795
C14	2.5761	2.8499	3.5267	2.8493	1.5364	2.1570	2.1676	2.2122	3.0999	2.8598	1.5720	2.2394	2.2787		1.0985	1.5694	2.2727	2.2365
H15	2.7761	2.6046	3.7886	3.1289	2.1580	2.5167	3.0682	3.0609	3.7462	3.8676	2.2523	2.4516	3.0033	1.0985		2.2506	2.9983	2.4490
C16	3.9940	4.3397	4.8032	4.2970	2.6183	2.8709	2.8084	1.5632	2.2726	2.2320	2.1990	2.8477	3.0878	1.5694	2.2506		1.0970	1.0960
H17	4.2617	4.7055	4.8715	4.7276	2.7372	2.6822	2.7091	2.2750	3.0081	2.4943	3.0871	3.8795	3.7877	2.2727	2.9983	1.0970		1.7763
H18	4.7491	4.8848	5.6183	5.0826	3.4709	3.5680	3.8386	2.2312	2.4910	3.0777	2.8475	3.1413	3.8795	2.2365	2.4490	1.0960	1.7763

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.283	C1	C5	H7	109.525
C1	C5	C14	113.722	H2	C1	H3	107.699
H2	C1	H4	107.551	H2	C1	C5	111.032
H3	C1	H4	107.541	H3	C1	C5	111.319
H4	C1	C5	111.507	C5	C14	C11	115.588
C5	C14	H15	108.833	C5	C14	C16	114.921
H6	C5	H7	106.004	H6	C5	C14	108.611
H7	C5	C14	109.405	C8	C11	H12	112.902
C8	C11	H13	116.341	C8	C11	C14	89.748
C8	C16	C14	89.849	C8	C16	H17	116.471
C8	C16	H18	112.899	H9	C8	H10	108.020
H9	C8	C11	116.345	H9	C8	C16	116.372
H10	C8	C11	112.996	H10	C8	C16	112.984
C11	C8	C16	89.391	C11	C14	H15	113.817
C11	C14	C16	88.855	H12	C11	H13	108.070
H12	C11	C14	112.938	H13	C11	C14	116.129
C14	C16	H17	115.806	C14	C16	H18	112.887
H15	C14	C16	113.877	H17	C16	H18	108.195

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.288
2	H	0.082
3	H	0.088
4	H	0.087
5	C	-0.131
6	H	0.072
7	H	0.067
8	C	-0.148
9	H	0.073
10	H	0.070
11	C	-0.154
12	H	0.071
13	H	0.068
14	C	0.010
15	H	0.060
16	C	-0.162
17	H	0.065
18	H	0.070

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

	x	y	z	Total
	0.027	-0.046	0.047	0.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.570	-0.345	-0.532
y	-0.345	-41.472	-0.033
z	-0.532	-0.033	-40.250

Traceless
	x	y	z
x	-0.708	-0.345	-0.532
y	-0.345	-0.562	-0.033
z	-0.532	-0.033	1.270

Polar
3z²-r²	2.541
x²-y²	-0.098
xy	-0.345
xz	-0.532
yz	-0.033

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>	199.940
(<r²>)^1/2	14.140

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: BLYP/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)