CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-235.559641
Energy at 298.15K	-235.572930
Nuclear repulsion energy	247.185681

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3049	3021	81.32
2	A	3037	3009	34.68
3	A	3031	3003	34.96
4	A	3029	3002	17.51
5	A	3021	2994	15.26
6	A	2993	2966	24.65
7	A	2983	2956	51.35
8	A	2978	2951	87.42
9	A	2977	2950	16.06
10	A	2963	2936	36.64
11	A	2960	2933	10.72
12	A	2941	2914	20.87
13	A	1459	1445	4.54
14	A	1456	1442	4.72
15	A	1451	1437	6.97
16	A	1435	1422	1.06
17	A	1432	1419	2.07
18	A	1423	1410	3.79
19	A	1359	1347	5.81
20	A	1339	1327	0.19
21	A	1293	1281	4.38
22	A	1262	1250	0.51
23	A	1233	1222	2.63
24	A	1229	1218	1.59
25	A	1215	1204	0.09
26	A	1208	1197	0.01
27	A	1202	1191	0.11
28	A	1146	1135	1.04
29	A	1144	1134	0.07
30	A	1097	1087	1.03
31	A	1056	1047	0.10
32	A	1002	993	0.07
33	A	977	968	0.57
34	A	965	956	3.56
35	A	938	930	0.67
36	A	914	905	1.69
37	A	899	891	0.95
38	A	836	828	0.82
39	A	792	785	0.52
40	A	746	739	0.41
41	A	734	727	1.77
42	A	653	647	3.45
43	A	408	404	0.12
44	A	351	348	0.10
45	A	239	237	0.04
46	A	205	203	0.03
47	A	128	127	0.01
48	A	105	104	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35645.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35320.7 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/6-311G**

A	B	C
0.23876	0.07665	0.06789

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.422	0.267	-0.046
H2	2.771	0.108	0.987
H3	3.251	0.007	-0.722
H4	2.221	1.343	-0.166
C5	1.173	-0.571	-0.339
H6	1.411	-1.644	-0.220
H7	0.876	-0.441	-1.396
C8	-1.834	0.325	-0.517
H9	-2.875	0.629	-0.335
H10	-1.670	0.297	-1.605
C11	-0.722	1.120	0.224
H12	-1.103	1.629	1.122
H13	-0.145	1.850	-0.366
C14	-0.014	-0.230	0.566
H15	0.294	-0.338	1.620
C16	-1.335	-0.968	0.186
H17	-1.232	-1.873	-0.433
H18	-1.939	-1.220	1.071

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1022	1.1009	1.1019	1.5321	2.1687	2.1708	4.2819	5.3170	4.3791	3.2690	3.9558	3.0331	2.5602	2.7695	3.9617	4.2521	4.7411
H2	1.1022		1.7788	1.7769	2.1850	2.5260	3.0941	4.8490	5.8221	5.1459	3.7159	4.1642	3.6562	2.8371	2.5955	4.3200	4.6871	4.8948
H3	1.1009	1.7788		1.7766	2.1906	2.5229	2.5088	5.0986	6.1694	5.0081	4.2331	4.9993	3.8803	3.5178	3.7882	4.7760	4.8701	5.6269
H4	1.1019	1.7769	1.7766		2.1894	3.0958	2.5505	4.1949	5.1483	4.2786	2.9769	3.5763	2.4278	2.8293	3.1191	4.2558	4.7265	5.0404
C5	1.5321	2.1850	2.1906	2.1894		1.1051	1.1060	3.1428	4.2222	3.2314	2.6020	3.4870	2.7572	1.5310	2.1597	2.5934	2.7366	3.4781
H6	2.1687	2.5260	2.5229	3.0958	1.1051		1.7654	3.8071	4.8525	3.8959	3.5197	4.3402	3.8278	2.1558	2.5179	2.8573	2.6614	3.6156
H7	2.1708	3.0941	2.5088	2.5505	1.1060	1.7654		2.9501	4.0422	2.6594	2.7598	3.8139	2.7117	2.1647	3.0735	2.7700	2.7249	3.8240
C8	4.2819	4.8490	5.0986	4.1949	3.1428	3.8071	2.9501		1.0997	1.1003	1.5544	2.2181	2.2799	2.1891	3.0875	1.5544	2.2812	2.2185
H9	5.3170	5.8221	6.1694	5.1483	4.2222	4.8525	4.0422	1.0997		1.7812	2.2780	2.5029	2.9907	3.1200	3.8468	2.2785	2.9946	2.5041
H10	4.3791	5.1459	5.0081	4.2786	3.2314	3.8959	2.6594	1.1003	1.7812		2.2185	3.0877	2.5048	2.7807	3.8288	2.2182	2.5051	3.0878
C11	3.2690	3.7159	4.2331	2.9769	2.6020	3.5197	2.7598	1.5544	2.2780	2.2185		1.1005	1.1015	1.5625	2.2598	2.1766	3.1068	2.7703
H12	3.9558	4.1642	4.9993	3.5763	3.4870	4.3402	3.8139	2.2181	2.5029	3.0877	1.1005		1.7836	2.2255	2.4635	2.7702	3.8341	2.9692
H13	3.0331	3.6562	3.8803	2.4278	2.7572	3.8278	2.7117	2.2799	2.9907	2.5048	1.1015	1.7836		2.2829	2.9872	3.1084	3.8793	3.8350
C14	2.5602	2.8371	3.5178	2.8293	1.5310	2.1558	2.1647	2.1891	3.1200	2.7807	1.5625	2.2255	2.2829		1.1035	1.5602	2.2761	2.2231
H15	2.7695	2.5955	3.7882	3.1191	2.1597	2.5179	3.0735	3.0875	3.8468	3.8288	2.2598	2.4635	2.9872	1.1035		2.2595	2.9829	2.4627
C16	3.9617	4.3200	4.7760	4.2558	2.5934	2.8573	2.7700	1.5544	2.2785	2.2182	2.1766	2.7702	3.1084	1.5602	2.2595		1.1016	1.1007
H17	4.2521	4.6871	4.8701	4.7265	2.7366	2.6614	2.7249	2.2812	2.9946	2.5051	3.1068	3.8341	3.8793	2.2761	2.9829	1.1016		1.7859
H18	4.7411	4.8948	5.6269	5.0404	3.4781	3.6156	3.8240	2.2185	2.5041	3.0878	2.7703	2.9692	3.8350	2.2231	2.4627	1.1007	1.7859

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.581	C1	C5	H7	109.693
C1	C5	C14	113.402	H2	C1	H3	107.683
H2	C1	H4	107.445	H2	C1	C5	111.035
H3	C1	H4	107.513	H3	C1	C5	111.561
H4	C1	C5	111.402	C5	C14	C11	114.512
C5	C14	H15	109.046	C5	C14	C16	114.056
H6	C5	H7	105.956	H6	C5	C14	108.650
H7	C5	C14	109.284	C8	C11	H12	112.200
C8	C11	H13	117.257	C8	C11	C14	89.227
C8	C16	C14	89.311	C8	C16	H17	117.365
C8	C16	H18	112.226	H9	C8	H10	108.123
H9	C8	C11	117.221	H9	C8	C16	117.268
H10	C8	C11	112.245	H10	C8	C16	112.217
C11	C8	C16	88.878	C11	C14	H15	114.826
C11	C14	C16	88.379	H12	C11	H13	108.185
H12	C11	C14	112.212	H13	C11	C14	116.894
C14	C16	H17	116.483	C14	C16	H18	112.176
H15	C14	C16	114.972	H17	C16	H18	108.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.328
2	H	0.117
3	H	0.121
4	H	0.117
5	C	-0.232
6	H	0.125
7	H	0.116
8	C	-0.235
9	H	0.121
10	H	0.125
11	C	-0.214
12	H	0.123
13	H	0.119
14	C	-0.217
15	H	0.118
16	C	-0.212
17	H	0.116
18	H	0.122

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

	x	y	z	Total
	0.017	-0.037	0.039	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.866	-0.329	-0.577
y	-0.329	-40.939	-0.003
z	-0.577	-0.003	-39.868

Traceless
	x	y	z
x	-0.462	-0.329	-0.577
y	-0.329	-0.572	-0.003
z	-0.577	-0.003	1.034

Polar
3z²-r²	2.068
x²-y²	0.073
xy	-0.329
xz	-0.577
yz	-0.003

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

	x	y	z
x	11.594	0.043	0.029
y	0.043	9.914	0.039
z	0.029	0.039	9.300

<r²> (average value of r²) Å²

<r²>	195.551
(<r²>)^1/2	13.984

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: PBEPBE/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)