CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-234.226029
Energy at 298.15K	-234.239440
Nuclear repulsion energy	246.118416

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3063	52.30
2	A	3070	3042	4.26
3	A	3062	3034	14.27
4	A	3051	3023	30.20
5	A	3050	3022	41.94
6	A	3027	2999	7.38
7	A	3018	2991	52.25
8	A	3009	2981	36.13
9	A	3007	2980	27.52
10	A	2993	2965	3.60
11	A	2977	2950	21.95
12	A	2963	2936	19.09
13	A	1523	1509	6.43
14	A	1520	1506	8.69
15	A	1504	1490	3.94
16	A	1494	1480	1.56
17	A	1481	1468	2.71
18	A	1471	1458	6.15
19	A	1409	1396	9.16
20	A	1354	1342	0.37
21	A	1324	1312	3.17
22	A	1298	1286	0.07
23	A	1250	1239	1.25
24	A	1243	1232	3.38
25	A	1238	1227	0.30
26	A	1226	1215	1.48
27	A	1222	1211	3.63
28	A	1158	1147	0.37
29	A	1151	1140	1.48
30	A	1121	1111	2.36
31	A	1052	1042	0.34
32	A	1019	1010	1.54
33	A	991	982	3.82
34	A	974	965	2.31
35	A	921	913	0.88
36	A	896	888	2.87
37	A	890	882	0.63
38	A	851	843	1.70
39	A	810	802	0.79
40	A	754	747	2.29
41	A	747	740	1.79
42	A	662	656	4.82
43	A	421	417	0.33
44	A	353	350	0.18
45	A	245	243	0.09
46	A	218	216	0.09
47	A	142	141	0.01
48	A	119	118	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36182.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35853.4 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 PBEPBE/3-21G

A	B	C
0.23139	0.07713	0.06832

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.411	0.265	-0.054
H2	2.769	0.080	0.975
H3	3.230	0.024	-0.755
H4	2.183	1.342	-0.149
C5	1.154	-0.584	-0.348
H6	1.402	-1.660	-0.247
H7	0.826	-0.420	-1.393
C8	-1.813	0.347	-0.544
H9	-2.854	0.666	-0.379
H10	-1.599	0.312	-1.624
C11	-0.696	1.133	0.246
H12	-1.106	1.628	1.142
H13	-0.085	1.846	-0.331
C14	-0.011	-0.248	0.599
H15	0.298	-0.374	1.651
C16	-1.352	-0.975	0.183
H17	-1.238	-1.876	-0.442
H18	-1.984	-1.198	1.058

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1052	1.1044	1.1050	1.5458	2.1825	2.1857	4.2536	5.2900	4.3068	3.2397	3.9566	2.9672	2.5607	2.7896	3.9693	4.2490	4.7639
H2	1.1052		1.7912	1.7890	2.1908	2.5281	3.1041	4.8348	5.8129	5.0880	3.6939	4.1756	3.6011	2.8245	2.6017	4.3268	4.6788	4.9222
H3	1.1044	1.7912		1.7896	2.2012	2.5366	2.5265	5.0580	6.1288	4.9149	4.2002	4.9967	3.8059	3.5227	3.8134	4.7820	4.8651	5.6535
H4	1.1050	1.7890	1.7896		2.1933	3.1038	2.5490	4.1370	5.0866	4.1879	2.9127	3.5440	2.3296	2.8109	3.1205	4.2396	4.7060	5.0269
C5	1.5458	2.1908	2.2012	2.1933		1.1082	1.1082	3.1162	4.1982	3.1640	2.5930	3.4955	2.7278	1.5381	2.1844	2.5908	2.7200	3.4926
H6	2.1825	2.5281	2.5366	3.1038	1.1082		1.7836	3.8016	4.8513	3.8455	3.5276	4.3619	3.8089	2.1690	2.5447	2.8695	2.6556	3.6578
H7	2.1857	3.1041	2.5265	2.5490	1.1082	1.7836		2.8772	3.9688	2.5438	2.7235	3.7889	2.6635	2.1678	3.0903	2.7451	2.6990	3.8094
C8	4.2536	4.8348	5.0580	4.1370	3.1162	3.8016	2.8772		1.1005	1.1019	1.5782	2.2322	2.2980	2.2153	3.1296	1.5781	2.2989	2.2323
H9	5.2900	5.8129	6.1288	5.0866	4.1982	4.8513	3.9688	1.1005		1.8029	2.2946	2.5085	3.0103	3.1418	3.8903	2.2949	3.0131	2.5095
H10	4.3068	5.0880	4.9149	4.1879	3.1640	3.8455	2.5438	1.1019	1.8029		2.2331	3.1024	2.5134	2.7884	3.8464	2.2324	2.5132	3.1023
C11	3.2397	3.6939	4.2002	2.9127	2.5930	3.5276	2.7235	1.5782	2.2946	2.2331		1.1026	1.1021	1.5817	2.2879	2.2095	3.1346	2.7848
H12	3.9566	4.1756	4.9967	3.5440	3.4955	4.3619	3.7889	2.2322	2.5085	3.1024	1.1026		1.8058	2.2390	2.4975	2.7854	3.8479	2.9604
H13	2.9672	3.6011	3.8059	2.3296	2.7278	3.8089	2.6635	2.2980	3.0103	2.5134	1.1021	1.8058		2.2927	3.0009	3.1356	3.8985	3.8478
C14	2.5607	2.8245	3.5227	2.8109	1.5381	2.1690	2.1678	2.2153	3.1418	2.7884	1.5817	2.2390	2.2927		1.1040	1.5809	2.2889	2.2371
H15	2.7896	2.6017	3.8134	3.1205	2.1844	2.5447	3.0903	3.1296	3.8903	3.8464	2.2879	2.4975	3.0009	1.1040		2.2888	2.9995	2.4972
C16	3.9693	4.3268	4.7820	4.2396	2.5908	2.8695	2.7451	1.5781	2.2949	2.2324	2.2095	2.7854	3.1356	1.5809	2.2888		1.1022	1.1026
H17	4.2490	4.6788	4.8651	4.7060	2.7200	2.6556	2.6990	2.2989	3.0131	2.5132	3.1346	3.8479	3.8985	2.2889	2.9995	1.1022		1.8078
H18	4.7639	4.9222	5.6535	5.0269	3.4926	3.6578	3.8094	2.2323	2.5095	3.1023	2.7848	2.9604	3.8478	2.2371	2.4972	1.1026	1.8078

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.540	C1	C5	H7	109.787
C1	C5	C14	112.274	H2	C1	H3	108.318
H2	C1	H4	108.073	H2	C1	C5	110.361
H3	C1	H4	108.192	H3	C1	C5	111.229
H4	C1	C5	110.566	C5	C14	C11	112.424
C5	C14	H15	110.458	C5	C14	C16	112.325
H6	C5	H7	107.166	H6	C5	C14	109.015
H7	C5	C14	108.923	C8	C11	H12	111.508
C8	C11	H13	116.931	C8	C11	C14	89.022
C8	C16	C14	89.056	C8	C16	H17	117.009
C8	C16	H18	111.529	H9	C8	H10	109.881
H9	C8	C11	116.743	H9	C8	C16	116.779
H10	C8	C11	111.619	H10	C8	C16	111.578
C11	C8	C16	88.860	C11	C14	H15	115.685
C11	C14	C16	88.638	H12	C11	H13	109.988
H12	C11	C14	111.800	H13	C11	C14	116.214
C14	C16	H17	115.955	C14	C16	H18	111.716
H15	C14	C16	115.826	H17	C16	H18	110.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.595
2	H	0.199
3	H	0.200
4	H	0.203
5	C	-0.387
6	H	0.201
7	H	0.198
8	C	-0.409
9	H	0.197
10	H	0.207
11	C	-0.378
12	H	0.205
13	H	0.195
14	C	-0.244
15	H	0.188
16	C	-0.378
17	H	0.193
18	H	0.205

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

	x	y	z	Total
	0.016	-0.016	0.022	0.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.037	-0.226	-0.488
y	-0.226	-40.154	0.029
z	-0.488	0.029	-39.253

Traceless
	x	y	z
x	-0.334	-0.226	-0.488
y	-0.226	-0.509	0.029
z	-0.488	0.029	0.842

Polar
3z²-r²	1.685
x²-y²	0.117
xy	-0.226
xz	-0.488
yz	0.029

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

	x	y	z
x	9.932	-0.030	-0.060
y	-0.030	8.448	0.031
z	-0.060	0.031	8.059

<r²> (average value of r²) Å²

<r²>	194.761
(<r²>)^1/2	13.956

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)