CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-234.542228
Energy at 298.15K	-234.555582
Nuclear repulsion energy	250.320210

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3020	66.82
2	A	3065	3019	6.37
3	A	3049	3003	30.18
4	A	3048	3003	2.64
5	A	3041	2996	18.29
6	A	3005	2960	28.91
7	A	2996	2951	37.21
8	A	2988	2944	3.66
9	A	2986	2941	81.15
10	A	2971	2927	49.21
11	A	2970	2925	10.88
12	A	2946	2902	18.72
13	A	1443	1421	6.95
14	A	1437	1415	10.19
15	A	1431	1409	11.01
16	A	1415	1394	3.57
17	A	1411	1390	3.43
18	A	1399	1378	7.38
19	A	1350	1329	8.66
20	A	1339	1319	5.11
21	A	1280	1261	2.62
22	A	1248	1229	0.20
23	A	1233	1215	6.55
24	A	1225	1207	3.33
25	A	1207	1189	0.06
26	A	1198	1180	0.04
27	A	1194	1176	0.23
28	A	1146	1129	0.49
29	A	1141	1124	1.02
30	A	1093	1076	1.49
31	A	1078	1062	0.24
32	A	1030	1015	0.74
33	A	979	964	0.88
34	A	966	951	2.89
35	A	957	943	3.18
36	A	927	913	2.72
37	A	910	897	1.23
38	A	848	835	1.33
39	A	807	795	0.51
40	A	751	740	0.95
41	A	737	726	2.42
42	A	642	633	5.46
43	A	413	407	0.19
44	A	356	351	0.15
45	A	244	240	0.08
46	A	213	210	0.02
47	A	150	148	0.02
48	A	113	112	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35721.3 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 35185.5 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 LSDA/6-31+G**

A	B	C
0.23903	0.08013	0.07127

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.361	0.259	-0.055
H2	2.728	0.090	0.973
H3	3.189	0.031	-0.748
H4	2.137	1.337	-0.149
C5	1.133	-0.577	-0.336
H6	1.373	-1.654	-0.239
H7	0.809	-0.433	-1.387
C8	-1.752	0.339	-0.555
H9	-2.800	0.668	-0.468
H10	-1.497	0.292	-1.628
C11	-0.691	1.102	0.253
H12	-1.123	1.581	1.149
H13	-0.075	1.853	-0.276
C14	-0.020	-0.246	0.583
H15	0.305	-0.378	1.634
C16	-1.335	-0.940	0.188
H17	-1.247	-1.875	-0.395
H18	-1.980	-1.133	1.063

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1049	1.1027	1.1053	1.5118	2.1610	2.1596	4.1438	5.1942	4.1668	3.1817	3.9165	2.9199	2.5163	2.7362	3.8940	4.2059	4.6944
H2	1.1049		1.7826	1.7788	2.1682	2.5190	3.0869	4.7392	5.7419	4.9656	3.6374	4.1331	3.5391	2.7952	2.5542	4.2646	4.6403	4.8650
H3	1.1027	1.7826		1.7805	2.1828	2.5292	2.5081	4.9537	6.0295	4.7753	4.1476	4.9590	3.7675	3.4847	3.7624	4.7211	4.8411	5.5994
H4	1.1053	1.7788	1.7805		2.1694	3.0887	2.5359	4.0350	4.9927	4.0603	2.8660	3.5173	2.2750	2.7737	3.0783	4.1663	4.6723	4.9520
C5	1.5118	2.1682	2.1828	2.1694		1.1079	1.1098	3.0347	4.1281	3.0569	2.5488	3.4576	2.7144	1.5115	2.1463	2.5498	2.7120	3.4584
H6	2.1610	2.5190	2.5292	3.0887	1.1079		1.7694	3.7198	4.7815	3.7362	3.4788	4.3157	3.7945	2.1446	2.5053	2.8335	2.6343	3.6346
H7	2.1596	3.0869	2.5081	2.5359	1.1098	1.7694		2.8006	3.8835	2.4292	2.7015	3.7710	2.6906	2.1459	3.0636	2.7087	2.7001	3.7778
C8	4.1438	4.7392	4.9537	4.0350	3.0347	3.7198	2.8006		1.1026	1.1035	1.5365	2.2003	2.2758	2.1532	3.0878	1.5367	2.2762	2.1991
H9	5.1942	5.7419	6.0295	4.9927	4.1281	4.7815	3.8835	1.1026		1.7844	2.2713	2.5024	2.9779	3.1098	3.8928	2.2719	2.9803	2.5016
H10	4.1668	4.9656	4.7753	4.0603	3.0569	3.7362	2.4292	1.1035	1.7844		2.2011	3.0839	2.5066	2.7131	3.7863	2.2006	2.5057	3.0828
C11	3.1817	3.6374	4.1476	2.8660	2.5488	3.4788	2.7015	1.5365	2.2713	2.2011		1.1036	1.1057	1.5418	2.2560	2.1429	3.0975	2.7047
H12	3.9165	4.1331	4.9590	3.5173	3.4576	4.3157	3.7710	2.2003	2.5024	3.0839	1.1036		1.7895	2.2081	2.4725	2.7068	3.7875	2.8481
H13	2.9199	3.5391	3.7675	2.2750	2.7144	3.7945	2.6906	2.2758	2.9779	2.5066	1.1057	1.7895		2.2684	2.9613	3.0991	3.9093	3.7866
C14	2.5163	2.7952	3.4847	2.7737	1.5115	2.1446	2.1459	2.1532	3.1098	2.7131	1.5418	2.2081	2.2684		1.1077	1.5393	2.2623	2.2048
H15	2.7362	2.5542	3.7624	3.0783	2.1463	2.5053	3.0636	3.0878	3.8928	3.7863	2.2560	2.4725	2.9613	1.1077		2.2579	2.9612	2.4739
C16	3.8940	4.2646	4.7211	4.1663	2.5498	2.8335	2.7087	1.5367	2.2719	2.2006	2.1429	2.7068	3.0991	1.5393	2.2579		1.1053	1.1036
H17	4.2059	4.6403	4.8411	4.6723	2.7120	2.6343	2.7001	2.2762	2.9803	2.5057	3.0975	3.7875	3.9093	2.2623	2.9612	1.1053		1.7925
H18	4.6944	4.8650	5.5994	4.9520	3.4584	3.6346	3.7778	2.1991	2.5016	3.0828	2.7047	2.8481	3.7866	2.2048	2.4739	1.1036	1.7925

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.211	C1	C5	H7	109.980
C1	C5	C14	112.677	H2	C1	H3	107.699
H2	C1	H4	107.180	H2	C1	C5	110.957
H3	C1	H4	107.485	H3	C1	C5	112.264
H4	C1	C5	111.029	C5	C14	C11	113.181
C5	C14	H15	109.092	C5	C14	C16	113.398
H6	C5	H7	105.853	H6	C5	C14	108.946
H7	C5	C14	108.934	C8	C11	H12	111.856
C8	C11	H13	118.006	C8	C11	C14	88.766
C8	C16	C14	88.854	C8	C16	H17	118.059
C8	C16	H18	111.748	H9	C8	H10	107.965
H9	C8	C11	117.835	H9	C8	C16	117.872
H10	C8	C11	111.922	H10	C8	C16	111.875
C11	C8	C16	88.422	C11	C14	H15	115.773
C11	C14	C16	88.137	H12	C11	H13	108.193
H12	C11	C14	112.107	H13	C11	C14	116.963
C14	C16	H17	116.659	C14	C16	H18	112.018
H15	C14	C16	116.131	H17	C16	H18	108.483

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.618
2	H	0.184
3	H	0.183
4	H	0.176
5	C	-0.350
6	H	0.182
7	H	0.176
8	C	-0.326
9	H	0.176
10	H	0.183
11	C	-0.419
12	H	0.179
13	H	0.168
14	C	-0.012
15	H	0.164
16	C	-0.397
17	H	0.174
18	H	0.178

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

	x	y	z	Total
	-0.002	-0.039	0.048	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.888	-0.376	-0.634
y	-0.376	-41.222	-0.012
z	-0.634	-0.012	-40.171

Traceless
	x	y	z
x	-0.192	-0.376	-0.634
y	-0.376	-0.692	-0.012
z	-0.634	-0.012	0.884

Polar
3z²-r²	1.769
x²-y²	0.333
xy	-0.376
xz	-0.634
yz	-0.012

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

	x	y	z
x	11.898	0.059	0.084
y	0.059	10.383	0.072
z	0.084	0.072	9.690

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: LSDA/6-31+G**

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: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)