CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.524680
Energy at 298.15K	-235.538238
HF Energy	-235.266035
Nuclear repulsion energy	248.307883

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3001	78.25
2	A	3151	2991	45.73
3	A	3148	2988	42.01
4	A	3142	2983	3.08
5	A	3135	2976	15.52
6	A	3106	2948	23.47
7	A	3097	2940	57.71
8	A	3092	2935	34.95
9	A	3089	2933	52.04
10	A	3076	2920	30.76
11	A	3074	2917	11.15
12	A	3055	2900	21.89
13	A	1561	1482	2.08
14	A	1556	1477	3.14
15	A	1550	1472	5.25
16	A	1538	1459	0.57
17	A	1534	1456	1.42
18	A	1525	1448	0.98
19	A	1458	1384	3.45
20	A	1429	1356	0.19
21	A	1376	1306	6.59
22	A	1336	1268	1.15
23	A	1318	1251	0.95
24	A	1311	1244	0.25
25	A	1288	1223	0.07
26	A	1284	1219	0.01
27	A	1272	1208	0.14
28	A	1217	1155	0.37
29	A	1216	1154	0.55
30	A	1159	1100	1.07
31	A	1101	1045	0.06
32	A	1048	995	0.17
33	A	1023	971	0.34
34	A	1015	963	2.62
35	A	972	923	0.29
36	A	952	903	1.47
37	A	941	893	0.81
38	A	883	838	0.79
39	A	834	792	0.39
40	A	786	746	0.25
41	A	772	733	1.53
42	A	684	650	2.90
43	A	425	403	0.11
44	A	368	349	0.16
45	A	251	238	0.06
46	A	217	206	0.03
47	A	143	136	0.01
48	A	117	111	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37392.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35493.1 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 B2PLYP/6-31G*

A	B	C
0.23975	0.07741	0.06870

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.331	0.308	-0.057
H2	2.685	0.213	0.971
H3	3.150	0.079	-0.738
H4	2.031	1.337	-0.226
C5	1.148	-0.654	-0.315
H6	1.492	-1.675	-0.126
H7	0.830	-0.557	-1.347
C8	-1.717	0.442	-0.538
H9	-2.701	0.872	-0.339
H10	-1.441	0.440	-1.590
C11	-0.596	1.067	0.292
H12	-0.987	1.531	1.194
H13	0.048	1.704	-0.302
C14	-0.056	-0.349	0.589
H15	0.175	-0.523	1.642
C16	-1.415	-0.913	0.113
H17	-1.367	-1.754	-0.586
H18	-2.090	-1.070	0.949

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0920	1.0897	1.0849	1.5466	2.1542	2.1596	4.0782	5.0708	4.0739	3.0441	3.7508	2.6875	2.5587	2.8688	3.9437	4.2671	4.7388
H2	1.0920		1.7770	1.7677	2.1834	2.4873	3.0668	4.6584	5.5814	4.8617	3.4577	3.9075	3.2865	2.8236	2.7003	4.3371	4.7654	4.9438
H3	1.0897	1.7770		1.7605	2.1736	2.4900	2.4812	4.8844	5.9176	4.6837	4.0093	4.7913	3.5296	3.4962	3.8581	4.7486	4.8774	5.6238
H4	1.0849	1.7677	1.7605		2.1800	3.0614	2.5073	3.8652	4.7554	3.8370	2.6911	3.3402	2.0182	2.8037	3.2240	4.1293	4.6076	4.9145
C5	1.5466	2.1834	2.1736	2.1800		1.0937	1.0840	3.0756	4.1402	3.0867	2.5248	3.4077	2.6028	1.5361	2.1904	2.6115	2.7586	3.5011
H6	2.1542	2.4873	2.4900	3.0614	1.0937		1.7834	3.8666	4.9103	3.9017	3.4719	4.2623	3.6793	2.1595	2.4878	3.0147	2.8975	3.7887
H7	2.1596	3.0668	2.4812	2.5073	1.0840	1.7834		2.8533	3.9401	2.4926	2.7129	3.7576	2.6111	2.1390	3.0609	2.7018	2.6156	3.7503
C8	4.0782	4.6584	4.8844	3.8652	3.0756	3.8666	2.8533		1.0916	1.0877	1.5277	2.1718	2.1818	2.1573	3.0433	1.5339	2.2245	2.1534
H9	5.0708	5.5814	5.9176	4.7554	4.1402	4.9103	3.9401	1.0916		1.8266	2.2056	2.3922	2.8718	3.0572	3.7601	2.2458	2.9549	2.4086
H10	4.0739	4.8617	4.6837	3.8370	3.0867	3.9017	2.4926	1.0877	1.8266		2.1564	3.0245	2.3398	2.6998	3.7399	2.1752	2.4136	3.0243
C11	3.0441	3.4577	4.0093	2.6911	2.5248	3.4719	2.7129	1.5277	2.2056	2.1564		1.0868	1.0836	1.5447	2.2238	2.1503	3.0532	2.6884
H12	3.7508	3.9075	4.7913	3.3402	3.4077	4.2623	3.7576	2.1718	2.3922	3.0245	1.0868		1.8269	2.1842	2.4022	2.7072	3.7557	2.8359
H13	2.6875	3.2865	3.5296	2.0182	2.6028	3.6793	2.6111	2.1818	2.8718	2.3398	1.0836	1.8269		2.2410	2.9595	3.0271	3.7471	3.7189
C14	2.5587	2.8236	3.4962	2.8037	1.5361	2.1595	2.1390	2.1573	3.0572	2.6998	1.5447	2.1842	2.2410		1.0926	1.5463	2.2520	2.1878
H15	2.8688	2.7003	3.8581	3.2240	2.1904	2.4878	3.0609	3.0433	3.7601	3.7399	2.2238	2.4022	2.9595	1.0926		2.2402	2.9763	2.4306
C16	3.9437	4.3371	4.7486	4.1293	2.6115	3.0147	2.7018	1.5339	2.2458	2.1752	2.1503	2.7072	3.0271	1.5463	2.2402		1.0941	1.0861
H17	4.2671	4.7654	4.8774	4.6076	2.7586	2.8975	2.6156	2.2245	2.9549	2.4136	3.0532	3.7557	3.7471	2.2520	2.9763	1.0941		1.8296
H18	4.7388	4.9438	5.6238	4.9145	3.5011	3.7887	3.7503	2.1534	2.4086	3.0243	2.6884	2.8359	3.7189	2.1878	2.4306	1.0861	1.8296

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.130	C1	C5	H7	109.091
C1	C5	C14	112.199	H2	C1	H3	109.074
H2	C1	H4	108.588	H2	C1	C5	110.501
H3	C1	H4	108.106	H3	C1	C5	109.863
H4	C1	C5	110.653	C5	C14	C11	110.076
C5	C14	H15	111.761	C5	C14	C16	115.818
H6	C5	H7	109.952	H6	C5	C14	109.249
H7	C5	C14	108.209	C8	C11	H12	111.219
C8	C11	H13	112.222	C8	C11	C14	89.199
C8	C16	C14	88.911	C8	C16	H17	114.621
C8	C16	H18	109.359	H9	C8	H10	113.892
H9	C8	C11	113.673	H9	C8	C16	116.593
H10	C8	C11	109.943	H10	C8	C16	110.998
C11	C8	C16	89.232	C11	C14	H15	113.854
C11	C14	C16	88.160	H12	C11	H13	114.652
H12	C11	C14	111.007	H13	C11	C14	115.894
C14	C16	H17	115.999	C14	C16	H18	111.215
H15	C14	C16	115.099	H17	C16	H18	114.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.463
2	H	0.148
3	H	0.151
4	H	0.152
5	C	-0.276
6	H	0.143
7	H	0.139
8	C	-0.299
9	H	0.147
10	H	0.150
11	C	-0.299
12	H	0.148
13	H	0.145
14	C	-0.114
15	H	0.135
16	C	-0.298
17	H	0.144
18	H	0.147

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.979	-0.028	-0.043
y	-0.028	8.629	0.025
z	-0.043	0.025	8.252

<r²> (average value of r²) Å²

<r²>	193.504
(<r²>)^1/2	13.911

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)