CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-235.695546
Energy at 298.15K	-235.708726
Nuclear repulsion energy	245.310534

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3037	3021	86.38
2	A	3022	3006	40.24
3	A	3019	3003	21.35
4	A	3017	3000	29.43
5	A	3009	2992	11.22
6	A	2985	2969	25.90
7	A	2974	2958	33.94
8	A	2971	2954	92.97
9	A	2964	2947	39.25
10	A	2956	2940	23.06
11	A	2947	2931	11.00
12	A	2928	2912	22.14
13	A	1471	1463	1.97
14	A	1466	1458	1.16
15	A	1463	1455	3.09
16	A	1448	1440	0.33
17	A	1445	1437	0.54
18	A	1437	1429	0.23
19	A	1373	1365	0.93
20	A	1345	1337	0.56
21	A	1304	1297	10.53
22	A	1270	1263	2.72
23	A	1244	1237	0.14
24	A	1239	1232	0.19
25	A	1226	1219	0.06
26	A	1219	1213	0.04
27	A	1209	1202	0.07
28	A	1159	1153	0.72
29	A	1152	1145	0.01
30	A	1103	1097	0.66
31	A	1042	1036	0.05
32	A	991	985	0.16
33	A	969	963	0.20
34	A	961	956	2.07
35	A	921	916	0.13
36	A	901	896	0.67
37	A	889	884	0.77
38	A	826	821	0.46
39	A	785	781	0.73
40	A	743	739	0.09
41	A	729	725	0.90
42	A	666	662	2.14
43	A	402	400	0.07
44	A	349	347	0.11
45	A	237	236	0.05
46	A	202	201	0.03
47	A	121	120	0.00
48	A	74	73	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35603.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 35407.3 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 BLYP/6-31G(2df,p)

A	B	C
0.23945	0.07474	0.06584

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.454	0.273	-0.035
H2	2.786	0.124	1.006
H3	3.293	0.002	-0.696
H4	2.259	1.349	-0.169
C5	1.200	-0.571	-0.343
H6	1.438	-1.643	-0.214
H7	0.923	-0.448	-1.406
C8	-1.896	0.321	-0.471
H9	-2.920	0.610	-0.194
H10	-1.834	0.310	-1.570
C11	-0.732	1.131	0.193
H12	-1.056	1.686	1.086
H13	-0.180	1.826	-0.458
C14	-0.008	-0.223	0.546
H15	0.289	-0.313	1.604
C16	-1.332	-0.987	0.180
H17	-1.219	-1.861	-0.481
H18	-1.902	-1.300	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		1.1027	1.1014	1.1022	1.5429	2.1760	2.1785	4.3726	5.3872	4.5547	3.3076	3.9464	3.0872	2.5778	2.7774	3.9963	4.2714	4.7607
H2	1.1027		1.7798	1.7776	2.1953	2.5356	3.1016	4.9140	5.8512	5.2930	3.7486	4.1480	3.7200	2.8531	2.6043	4.3450	4.7111	4.9000
H3	1.1014	1.7798		1.7780	2.1985	2.5257	2.5150	5.2036	6.2626	5.2098	4.2735	4.9920	3.9298	3.5337	3.7957	4.8099	4.8862	5.6381
H4	1.1022	1.7776	1.7780		2.1996	3.1029	2.5581	4.2907	5.2311	4.4487	3.0203	3.5602	2.5015	2.8493	3.1276	4.2980	4.7429	5.0849
C5	1.5429	2.1953	2.1985	2.1996		1.1054	1.1059	3.2246	4.2884	3.3890	2.6299	3.4962	2.7683	1.5395	2.1644	2.6187	2.7448	3.4843
H6	2.1760	2.5356	2.5257	3.1029	1.1054		1.7651	3.8780	4.9058	4.0442	3.5451	4.3576	3.8354	2.1646	2.5284	2.8737	2.6793	3.5934
H7	2.1785	3.1016	2.5150	2.5581	1.1059	1.7651		3.0675	4.1658	2.8633	2.7906	3.8312	2.6990	2.1741	3.0787	2.8089	2.7276	3.8501
C8	4.3726	4.9140	5.2036	4.2907	3.2246	3.8780	3.0675		1.0995	1.1001	1.5663	2.2351	2.2826	2.2126	3.0797	1.5663	2.2842	2.2355
H9	5.3872	5.8512	6.2626	5.2311	4.2884	4.9058	4.1658	1.0995		1.7786	2.2823	2.5042	3.0094	3.1176	3.7922	2.2827	3.0130	2.5052
H10	4.5547	5.2930	5.2098	4.4487	3.3890	4.0442	2.8633	1.1001	1.7786		2.2354	3.0909	2.5042	2.8448	3.8686	2.2348	2.5048	3.0907
C11	3.3076	3.7486	4.2735	3.0203	2.6299	3.5451	2.7906	1.5663	2.2823	2.2354		1.1001	1.1008	1.5748	2.2618	2.2013	3.1049	2.8360
H12	3.9464	4.1480	4.9920	3.5602	3.4962	4.3576	3.8312	2.2351	2.5042	3.0909	1.1001		1.7809	2.2430	2.4637	2.8357	3.8805	3.1034
H13	3.0872	3.7200	3.9298	2.5015	2.7683	3.8354	2.6990	2.2826	3.0094	2.5042	1.1008	1.7809		2.2876	3.0073	3.1060	3.8304	3.8813
C14	2.5778	2.8531	3.5337	2.8493	1.5395	2.1646	2.1741	2.2126	3.1176	2.8448	1.5748	2.2430	2.2876		1.1026	1.5722	2.2813	2.2405
H15	2.7774	2.6043	3.7957	3.1276	2.1644	2.5284	3.0787	3.0797	3.7922	3.8686	2.2618	2.4637	3.0073	1.1026		2.2609	3.0029	2.4624
C16	3.9963	4.3450	4.8099	4.2980	2.6187	2.8737	2.8089	1.5663	2.2827	2.2348	2.2013	2.8357	3.1060	1.5722	2.2609		1.1011	1.1003
H17	4.2714	4.7111	4.8862	4.7429	2.7448	2.6793	2.7276	2.2842	3.0130	2.5048	3.1049	3.8805	3.8304	2.2813	3.0029	1.1011		1.7826
H18	4.7607	4.9000	5.6381	5.0849	3.4843	3.5934	3.8501	2.2355	2.5052	3.0907	2.8360	3.1034	3.8813	2.2405	2.4624	1.1003	1.7826

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.394	C1	C5	H7	109.556
C1	C5	C14	113.505	H2	C1	H3	107.704
H2	C1	H4	107.460	H2	C1	C5	111.068
H3	C1	H4	107.579	H3	C1	C5	111.396
H4	C1	C5	111.439	C5	C14	C11	115.223
C5	C14	H15	108.885	C5	C14	C16	114.604
H6	C5	H7	105.918	H6	C5	C14	108.738
H7	C5	C14	109.447	C8	C11	H12	112.736
C8	C11	H13	116.623	C8	C11	C14	89.563
C8	C16	C14	89.654	C8	C16	H17	116.742
C8	C16	H18	112.758	H9	C8	H10	107.924
H9	C8	C11	116.680	H9	C8	C16	116.716
H10	C8	C11	112.766	H10	C8	C16	112.721
C11	C8	C16	89.292	C11	C14	H15	114.139
C11	C14	C16	88.775	H12	C11	H13	108.021
H12	C11	C14	112.766	H13	C11	C14	116.397
C14	C16	H17	116.046	C14	C16	H18	112.739
H15	C14	C16	114.251	H17	C16	H18	108.146

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.344
2	H	0.098
3	H	0.094
4	H	0.103
5	C	-0.140
6	H	0.074
7	H	0.074
8	C	-0.164
9	H	0.077
10	H	0.083
11	C	-0.187
12	H	0.078
13	H	0.076
14	C	0.094
15	H	0.038
16	C	-0.202
17	H	0.073
18	H	0.077

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

	x	y	z	Total
	0.007	-0.027	0.037	0.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.433	-0.287	-0.450
y	-0.287	-40.324	-0.013
z	-0.450	-0.013	-39.314

Traceless
	x	y	z
x	-0.614	-0.287	-0.450
y	-0.287	-0.450	-0.013
z	-0.450	-0.013	1.064

Polar
3z²-r²	2.129
x²-y²	-0.110
xy	-0.287
xz	-0.450
yz	-0.013

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

	x	y	z
x	10.986	0.013	-0.024
y	0.013	9.272	0.038
z	-0.024	0.038	8.741

<r²> (average value of r²) Å²

<r²>	199.162
(<r²>)^1/2	14.112

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: BLYP/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)