CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-235.642925
Energy at 298.15K	-235.656493
Nuclear repulsion energy	248.334413

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3019	76.93
2	A	3146	3001	17.50
3	A	3144	2999	31.87
4	A	3140	2995	53.76
5	A	3138	2992	6.19
6	A	3103	2959	6.49
7	A	3092	2949	72.30
8	A	3085	2942	78.23
9	A	3084	2941	11.27
10	A	3070	2928	10.99
11	A	3057	2915	27.96
12	A	3035	2895	26.98
13	A	1547	1475	8.43
14	A	1545	1473	6.10
15	A	1543	1471	5.15
16	A	1529	1459	0.99
17	A	1525	1454	2.31
18	A	1515	1445	5.48
19	A	1455	1388	7.82
20	A	1408	1343	0.32
21	A	1370	1307	3.38
22	A	1332	1270	0.11
23	A	1308	1248	0.91
24	A	1307	1246	3.55
25	A	1297	1236	0.57
26	A	1276	1217	0.03
27	A	1267	1209	0.29
28	A	1214	1158	0.25
29	A	1209	1153	1.06
30	A	1158	1105	1.72
31	A	1109	1058	0.17
32	A	1051	1002	0.25
33	A	1026	978	0.40
34	A	1024	976	5.70
35	A	983	937	0.74
36	A	955	911	2.57
37	A	944	900	1.89
38	A	879	838	1.51
39	A	836	797	0.77
40	A	794	758	0.18
41	A	776	740	2.70
42	A	690	659	4.32
43	A	425	405	0.18
44	A	361	344	0.17
45	A	243	231	0.06
46	A	218	208	0.04
47	A	139	132	0.00
48	A	116	111	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37315.1 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 35587.4 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 B1B95/6-31G

A	B	C
0.23923	0.07765	0.06880

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.406	0.264	-0.049
H2	2.757	0.098	0.976
H3	3.226	0.012	-0.728
H4	2.200	1.333	-0.159
C5	1.161	-0.572	-0.339
H6	1.399	-1.639	-0.232
H7	0.853	-0.429	-1.385
C8	-1.815	0.330	-0.524
H9	-2.849	0.636	-0.353
H10	-1.639	0.300	-1.602
C11	-0.711	1.118	0.231
H12	-1.097	1.625	1.119
H13	-0.127	1.836	-0.351
C14	-0.015	-0.234	0.574
H15	0.292	-0.347	1.619
C16	-1.334	-0.964	0.185
H17	-1.226	-1.861	-0.430
H18	-1.945	-1.211	1.057

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0951	1.0939	1.0949	1.5279	2.1608	2.1633	4.2483	5.2771	4.3336	3.2446	3.9360	2.9967	2.5491	2.7612	3.9435	4.2258	4.7261
H2	1.0951		1.7692	1.7672	2.1740	2.5140	3.0783	4.8169	5.7862	5.1001	3.6911	4.1483	3.6187	2.8204	2.5860	4.2997	4.6564	4.8820
H3	1.0939	1.7692		1.7673	2.1808	2.5120	2.5013	5.0546	6.1180	4.9510	4.2004	4.9702	3.8352	3.5012	3.7743	4.7515	4.8392	5.6057
H4	1.0949	1.7672	1.7673		2.1777	3.0791	2.5347	4.1539	5.1001	4.2291	2.9448	3.5478	2.3878	2.8101	3.1020	4.2285	4.6920	5.0133
C5	1.5279	2.1740	2.1808	2.1777		1.0980	1.0992	3.1148	4.1877	3.1930	2.5858	3.4719	2.7309	1.5270	2.1547	2.5793	2.7145	3.4652
H6	2.1608	2.5140	2.5120	3.0791	1.0980		1.7579	3.7795	4.8194	3.8554	3.5019	4.3250	3.7966	2.1497	2.5139	2.8452	2.6417	3.6091
H7	2.1633	3.0783	2.5013	2.5347	1.0992	1.7579		2.9040	3.9875	2.6055	2.7295	3.7804	2.6760	2.1515	3.0573	2.7445	2.6989	3.7952
C8	4.2483	4.8169	5.0546	4.1539	3.1148	3.7795	2.9040		1.0918	1.0930	1.5517	2.2114	2.2689	2.1823	3.0808	1.5516	2.2703	2.2114
H9	5.2771	5.7862	6.1180	5.1001	4.1877	4.8194	3.9875	1.0918		1.7708	2.2677	2.4926	2.9749	3.1060	3.8372	2.2679	2.9785	2.4931
H10	4.3336	5.1001	4.9510	4.2291	3.1930	3.8554	2.6055	1.0930	1.7708		2.2110	3.0743	2.4922	2.7676	3.8116	2.2106	2.4931	3.0741
C11	3.2446	3.6911	4.2004	2.9448	2.5858	3.5019	2.7295	1.5517	2.2677	2.2110		1.0930	1.0934	1.5587	2.2541	2.1731	3.0944	2.7621
H12	3.9360	4.1483	4.9702	3.5478	3.4719	4.3250	3.7804	2.2114	2.4926	3.0743	1.0930		1.7735	2.2188	2.4638	2.7621	3.8169	2.9609
H13	2.9967	3.6187	3.8352	2.3878	2.7309	3.7966	2.6760	2.2689	2.9749	2.4922	1.0934	1.7735		2.2697	2.9701	3.0956	3.8579	3.8176
C14	2.5491	2.8204	3.5012	2.8101	1.5270	2.1497	2.1515	2.1823	3.1060	2.7676	1.5587	2.2188	2.2697		1.0954	1.5569	2.2638	2.2171
H15	2.7612	2.5860	3.7743	3.1020	2.1547	2.5139	3.0573	3.0808	3.8372	3.8116	2.2541	2.4638	2.9701	1.0954		2.2543	2.9666	2.4640
C16	3.9435	4.2997	4.7515	4.2285	2.5793	2.8452	2.7445	1.5516	2.2679	2.2106	2.1731	2.7621	3.0956	1.5569	2.2543		1.0934	1.0932
H17	4.2258	4.6564	4.8392	4.6920	2.7145	2.6417	2.6989	2.2703	2.9785	2.4931	3.0944	3.8169	3.8579	2.2638	2.9666	1.0934		1.7752
H18	4.7261	4.8820	5.6057	5.0133	3.4652	3.6091	3.7952	2.2114	2.4931	3.0741	2.7621	2.9609	3.8176	2.2171	2.4640	1.0932	1.7752

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.663	C1	C5	H7	109.782
C1	C5	C14	113.107	H2	C1	H3	107.841
H2	C1	H4	107.594	H2	C1	C5	110.871
H3	C1	H4	107.691	H3	C1	C5	111.486
H4	C1	C5	111.185	C5	C14	C11	113.857
C5	C14	H15	109.397	C5	C14	C16	113.512
H6	C5	H7	106.270	H6	C5	C14	108.857
H7	C5	C14	108.927	C8	C11	H12	112.307
C8	C11	H13	117.075	C8	C11	C14	89.116
C8	C16	C14	89.186	C8	C16	H17	117.209
C8	C16	H18	112.314	H9	C8	H10	108.294
H9	C8	C11	117.083	H9	C8	C16	117.116
H10	C8	C11	112.276	H10	C8	C16	112.255
C11	C8	C16	88.894	C11	C14	H15	115.157
C11	C14	C16	88.453	H12	C11	H13	108.414
H12	C11	C14	112.412	H13	C11	C14	116.603
C14	C16	H17	116.242	C14	C16	H18	112.392
H15	C14	C16	115.310	H17	C16	H18	108.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.456
2	H	0.150
3	H	0.150
4	H	0.152
5	C	-0.278
6	H	0.149
7	H	0.143
8	C	-0.307
9	H	0.150
10	H	0.156
11	C	-0.289
12	H	0.153
13	H	0.146
14	C	-0.167
15	H	0.140
16	C	-0.289
17	H	0.146
18	H	0.153

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

	x	y	z	Total
	0.006	-0.025	0.037	0.045
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.842	-0.249	-0.467
y	-0.249	-39.975	0.013
z	-0.467	0.013	-39.102

Traceless
	x	y	z
x	-0.303	-0.249	-0.467
y	-0.249	-0.503	0.013
z	-0.467	0.013	0.807

Polar
3z²-r²	1.613
x²-y²	0.133
xy	-0.249
xz	-0.467
yz	0.013

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

	x	y	z
x	9.930	-0.030	-0.046
y	-0.030	8.623	0.026
z	-0.046	0.026	8.271

<r²> (average value of r²) Å²

<r²>	192.956
(<r²>)^1/2	13.891

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)