CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-234.292489
Energy at 298.15K	-234.306111
HF Energy	-234.292489
Nuclear repulsion energy	248.089623

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3066	47.13
2	A	3162	3046	4.34
3	A	3154	3039	12.32
4	A	3140	3025	31.77
5	A	3139	3024	39.10
6	A	3119	3005	2.46
7	A	3112	2998	52.50
8	A	3101	2987	24.09
9	A	3099	2985	31.54
10	A	3087	2973	3.30
11	A	3063	2951	20.50
12	A	3054	2942	18.15
13	A	1567	1509	7.81
14	A	1564	1507	10.13
15	A	1550	1493	4.57
16	A	1540	1483	1.99
17	A	1526	1470	3.51
18	A	1517	1461	8.46
19	A	1458	1404	11.66
20	A	1405	1353	0.31
21	A	1371	1321	2.02
22	A	1344	1295	0.30
23	A	1298	1251	1.87
24	A	1294	1246	4.90
25	A	1289	1241	1.85
26	A	1274	1227	1.23
27	A	1269	1222	2.32
28	A	1201	1157	0.41
29	A	1197	1153	1.54
30	A	1161	1118	2.35
31	A	1090	1050	0.38
32	A	1057	1018	1.74
33	A	1027	989	4.31
34	A	1007	970	2.13
35	A	957	922	1.03
36	A	928	894	3.34
37	A	923	889	0.91
38	A	883	850	1.75
39	A	839	808	0.77
40	A	782	754	2.05
41	A	773	745	2.48
42	A	685	660	5.06
43	A	437	421	0.34
44	A	366	352	0.17
45	A	253	244	0.10
46	A	223	215	0.08
47	A	148	143	0.01
48	A	123	118	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37368.2 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 35996.8 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 HSEh1PBE/3-21G

A	B	C
0.23474	0.07842	0.06951

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.395	0.308	-0.072
H2	2.753	0.221	0.957
H3	3.204	0.034	-0.753
H4	2.142	1.346	-0.260
C5	1.174	-0.625	-0.297
H6	1.515	-1.643	-0.084
H7	0.851	-0.553	-1.335
C8	-1.769	0.402	-0.549
H9	-2.776	0.777	-0.358
H10	-1.497	0.409	-1.604
C11	-0.670	1.089	0.291
H12	-1.084	1.541	1.191
H13	-0.064	1.761	-0.303
C14	-0.049	-0.316	0.598
H15	0.187	-0.478	1.653
C16	-1.393	-0.942	0.115
H17	-1.301	-1.788	-0.571
H18	-2.064	-1.126	0.953

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0936	1.0924	1.0848	1.5530	2.1407	2.1723	4.1919	5.2003	4.1839	3.1833	3.9007	2.8651	2.6103	2.9107	3.9932	4.2784	4.7944
H2	1.0936		1.7786	1.7671	2.1867	2.4679	3.0774	4.7696	5.7110	4.9660	3.5937	4.0643	3.4491	2.8758	2.7493	4.3874	4.7757	5.0014
H3	1.0924	1.7786		1.7585	2.1826	2.4728	2.4940	4.9906	6.0393	4.7922	4.1483	4.9430	3.7233	3.5402	3.8933	4.7790	4.8634	5.6573
H4	1.0848	1.7671	1.7585		2.1965	3.0598	2.5356	4.0336	4.9524	3.9913	2.8770	3.5424	2.2450	2.8815	3.2885	4.2277	4.6669	5.0270
C5	1.5530	2.1867	2.1826	2.1965		1.0950	1.0894	3.1271	4.1921	3.1484	2.5848	3.4643	2.6879	1.5470	2.1909	2.6191	2.7486	3.5065
H6	2.1407	2.4679	2.4728	3.0598	1.0950		1.7876	3.8968	4.9344	3.9492	3.5182	4.3032	3.7591	2.1619	2.4778	2.9980	2.8616	3.7617
H7	2.1723	3.0774	2.4940	2.5356	1.0894	1.7876		2.8969	3.9848	2.5516	2.7657	3.8086	2.6935	2.1456	3.0621	2.6999	2.5967	3.7492
C8	4.1919	4.7696	4.9906	4.0336	3.1271	3.8968	2.8969		1.0917	1.0896	1.5439	2.1895	2.1940	2.1885	3.0744	1.5460	2.2403	2.1627
H9	5.2003	5.7110	6.0393	4.9524	4.1921	4.9344	3.9848	1.0917		1.8234	2.2261	2.4186	2.8862	3.0897	3.7951	2.2566	2.9667	2.4177
H10	4.1839	4.9660	4.7922	3.9913	3.1484	3.9492	2.5516	1.0896	1.8234		2.1766	3.0441	2.3614	2.7338	3.7731	2.1893	2.4362	3.0355
C11	3.1833	3.5937	4.1483	2.8770	2.5848	3.5182	2.7657	1.5439	2.2261	2.1766		1.0892	1.0827	1.5662	2.2465	2.1625	3.0688	2.6989
H12	3.9007	4.0643	4.9430	3.5424	3.4643	4.3032	3.8086	2.1895	2.4186	3.0441	1.0892		1.8223	2.2067	2.4301	2.7234	3.7729	2.8509
H13	2.8651	3.4491	3.7233	2.2450	2.6879	3.7591	2.6935	2.1940	2.8862	2.3614	1.0827	1.8223		2.2644	2.9843	3.0411	3.7685	3.7296
C14	2.6103	2.8758	3.5402	2.8815	1.5470	2.1619	2.1456	2.1885	3.0897	2.7338	1.5662	2.2067	2.2644		1.0933	1.5589	2.2585	2.1998
H15	2.9107	2.7493	3.8933	3.2885	2.1909	2.4778	3.0621	3.0744	3.7951	3.7731	2.2465	2.4301	2.9843	1.0933		2.2530	2.9794	2.4445
C16	3.9932	4.3874	4.7790	4.2277	2.6191	2.9980	2.6999	1.5460	2.2566	2.1893	2.1625	2.7234	3.0411	1.5589	2.2530		1.0934	1.0885
H17	4.2784	4.7757	4.8634	4.6669	2.7486	2.8616	2.5967	2.2403	2.9667	2.4362	3.0688	3.7729	3.7685	2.2585	2.9794	1.0934		1.8279
H18	4.7944	5.0014	5.6573	5.0270	3.5065	3.7617	3.7492	2.1627	2.4177	3.0355	2.6989	2.8509	3.7296	2.1998	2.4445	1.0885	1.8279

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	106.605	C1	C5	H7	109.340
C1	C5	C14	114.706	H2	C1	H3	108.904
H2	C1	H4	108.416	H2	C1	C5	110.214
H3	C1	H4	107.742	H3	C1	C5	109.966
H4	C1	C5	111.521	C5	C14	C11	112.250
C5	C14	H15	110.984	C5	C14	C16	114.970
H6	C5	H7	109.845	H6	C5	C14	108.619
H7	C5	C14	107.678	C8	C11	H12	111.338
C8	C11	H13	112.099	C8	C11	C14	89.440
C8	C16	C14	89.635	C8	C16	H17	115.080
C8	C16	H18	109.121	H9	C8	H10	113.417
H9	C8	C11	114.167	H9	C8	C16	116.572
H10	C8	C11	110.286	H10	C8	C16	111.152
C11	C8	C16	88.832	C11	C14	H15	114.093
C11	C14	C16	87.574	H12	C11	H13	114.084
H12	C11	C14	111.135	H13	C11	C14	116.293
C14	C16	H17	115.645	C14	C16	H18	111.145
H15	C14	C16	115.186	H17	C16	H18	113.805

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.622
2	H	0.209
3	H	0.210
4	H	0.212
5	C	-0.409
6	H	0.213
7	H	0.210
8	C	-0.434
9	H	0.211
10	H	0.220
11	C	-0.400
12	H	0.219
13	H	0.207
14	C	-0.272
15	H	0.204
16	C	-0.400
17	H	0.206
18	H	0.218

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

	x	y	z	Total
	0.014	-0.019	0.027	0.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.014	-0.235	-0.501
y	-0.235	-40.105	0.027
z	-0.501	0.027	-39.182

Traceless
	x	y	z
x	-0.370	-0.235	-0.501
y	-0.235	-0.507	0.027
z	-0.501	0.027	0.877

Polar
3z²-r²	1.754
x²-y²	0.091
xy	-0.235
xz	-0.501
yz	0.027

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

	x	y	z
x	9.578	-0.033	-0.043
y	-0.033	8.245	0.024
z	-0.043	0.024	7.873

<r²> (average value of r²) Å²

<r²>	191.953
(<r²>)^1/2	13.855

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)