CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-234.241721
Energy at 298.15K	-234.255577
Nuclear repulsion energy	249.027546

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	2940	123.94
2	A	3216	2922	43.90
3	A	3210	2916	44.76
4	A	3207	2914	78.97
5	A	3204	2911	3.21
6	A	3191	2900	8.19
7	A	3177	2887	89.04
8	A	3172	2882	105.76
9	A	3165	2876	15.95
10	A	3151	2863	17.48
11	A	3150	2862	15.61
12	A	3134	2848	31.10
13	A	1637	1487	1.72
14	A	1623	1474	4.65
15	A	1615	1467	6.11
16	A	1609	1462	0.46
17	A	1604	1457	1.38
18	A	1599	1453	1.57
19	A	1537	1396	2.92
20	A	1519	1380	0.10
21	A	1459	1326	5.13
22	A	1417	1287	0.63
23	A	1410	1281	1.33
24	A	1396	1268	0.34
25	A	1379	1253	0.04
26	A	1365	1240	0.04
27	A	1344	1221	0.09
28	A	1298	1179	0.55
29	A	1287	1169	0.05
30	A	1226	1114	0.55
31	A	1147	1042	0.07
32	A	1100	1000	0.15
33	A	1072	974	0.32
34	A	1053	957	1.47
35	A	1015	922	0.20
36	A	993	903	1.61
37	A	986	896	1.05
38	A	926	842	0.37
39	A	869	789	0.33
40	A	821	746	0.14
41	A	806	732	1.16
42	A	725	659	1.71
43	A	446	405	0.05
44	A	386	351	0.05
45	A	262	238	0.03
46	A	225	205	0.02
47	A	140	127	0.01
48	A	115	105	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38809.7 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 35262.5 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 HF/6-311+G(3df,2p)

A	B	C
0.24451	0.07707	0.06828

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.421	0.264	-0.039
H2	2.754	0.102	0.981
H3	3.237	-0.006	-0.700
H4	2.237	1.326	-0.160
C5	1.172	-0.560	-0.342
H6	1.404	-1.615	-0.224
H7	0.893	-0.425	-1.384
C8	-1.839	0.312	-0.503
H9	-2.863	0.600	-0.301
H10	-1.702	0.284	-1.577
C11	-0.731	1.114	0.212
H12	-1.098	1.619	1.096
H13	-0.180	1.831	-0.385
C14	-0.013	-0.218	0.553
H15	0.289	-0.315	1.590
C16	-1.319	-0.966	0.190
H17	-1.216	-1.854	-0.423
H18	-1.902	-1.222	1.066

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0851	1.0842	1.0842	1.5261	2.1448	2.1496	4.2856	5.3004	4.4004	3.2734	3.9375	3.0563	2.5506	2.7444	3.9435	4.2262	4.7028
H2	1.0851		1.7519	1.7512	2.1660	2.4951	3.0560	4.8321	5.7827	5.1415	3.7094	4.1415	3.6697	2.8184	2.5732	4.2848	4.6435	4.8419
H3	1.0842	1.7519		1.7502	2.1671	2.4851	2.4777	5.0897	6.1421	5.0244	4.2217	4.9651	3.8922	3.4892	3.7452	4.7401	4.8292	5.5682
H4	1.0842	1.7512	1.7502		2.1730	3.0574	2.5243	4.2147	5.1530	4.3139	2.9983	3.5755	2.4799	2.8204	3.0903	4.2451	4.7014	5.0128
C5	1.5261	2.1660	2.1671	2.1730		1.0870	1.0875	3.1394	4.1983	3.2402	2.5939	3.4598	2.7474	1.5241	2.1385	2.5798	2.7178	3.4458
H6	2.1448	2.4951	2.4851	3.0574	1.0870		1.7389	3.7829	4.8078	3.8839	3.4920	4.2970	3.7965	2.1363	2.4949	2.8299	2.6386	3.5705
H7	2.1496	3.0560	2.4777	2.5243	1.0875	1.7389		2.9636	4.0405	2.6968	2.7478	3.7808	2.6911	2.1486	3.0371	2.7681	2.7227	3.8013
C8	4.2856	4.8321	5.0897	4.2147	3.1394	3.7829	2.9636		1.0820	1.0825	1.5441	2.1953	2.2527	2.1754	3.0508	1.5440	2.2547	2.1955
H9	5.3004	5.7827	6.1421	5.1530	4.1983	4.8078	4.0405	1.0820		1.7532	2.2523	2.4714	2.9525	3.0851	3.7879	2.2526	2.9569	2.4720
H10	4.4004	5.1415	5.0244	4.3139	3.2402	3.8839	2.6968	1.0825	1.7532		2.1980	3.0486	2.4760	2.7643	3.7888	2.1978	2.4774	3.0485
C11	3.2734	3.7094	4.2217	2.9983	2.5939	3.4920	2.7478	1.5441	2.2523	2.1980		1.0830	1.0828	1.5510	2.2322	2.1616	3.0732	2.7496
H12	3.9375	4.1415	4.9651	3.5755	3.4598	4.2970	3.7808	2.1953	2.4714	3.0486	1.0830		1.7547	2.2018	2.4311	2.7486	3.7926	2.9536
H13	3.0563	3.6697	3.8922	2.4799	2.7474	3.7965	2.6911	2.2527	2.9525	2.4760	1.0828	1.7547		2.2597	2.9542	3.0741	3.8278	3.7937
C14	2.5506	2.8184	3.4892	2.8204	1.5241	2.1363	2.1486	2.1754	3.0851	2.7643	1.5510	2.2018	2.2597		1.0847	1.5482	2.2528	2.2001
H15	2.7444	2.5732	3.7452	3.0903	2.1385	2.4949	3.0371	3.0508	3.7879	3.7888	2.2322	2.4311	2.9542	1.0847		2.2296	2.9471	2.4290
C16	3.9435	4.2848	4.7401	4.2451	2.5798	2.8299	2.7681	1.5440	2.2526	2.1978	2.1616	2.7486	3.0741	1.5482	2.2296		1.0835	1.0830
H17	4.2262	4.6435	4.8292	4.7014	2.7178	2.6386	2.7227	2.2547	2.9569	2.4774	3.0732	3.7926	3.8278	2.2528	2.9471	1.0835		1.7564
H18	4.7028	4.8419	5.5682	5.0128	3.4458	3.5705	3.8013	2.1955	2.4720	3.0485	2.7496	2.9536	3.7937	2.2001	2.4290	1.0830	1.7564

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.164	C1	C5	H7	109.516
C1	C5	C14	113.480	H2	C1	H3	107.730
H2	C1	H4	107.653	H2	C1	C5	110.963
H3	C1	H4	107.630	H3	C1	C5	111.110
H4	C1	C5	111.577	C5	C14	C11	115.029
C5	C14	H15	108.950	C5	C14	C16	114.210
H6	C5	H7	106.195	H6	C5	C14	108.644
H7	C5	C14	109.579	C8	C11	H12	112.172
C8	C11	H13	116.997	C8	C11	C14	89.313
C8	C16	C14	89.418	C8	C16	H17	117.130
C8	C16	H18	112.195	H9	C8	H10	108.189
H9	C8	C11	117.016	H9	C8	C16	117.055
H10	C8	C11	112.423	H10	C8	C16	112.420
C11	C8	C16	88.852	C11	C14	H15	114.602
C11	C14	C16	88.448	H12	C11	H13	108.224
H12	C11	C14	112.205	H13	C11	C14	117.063
C14	C16	H17	116.638	C14	C16	H18	112.262
H15	C14	C16	114.586	H17	C16	H18	108.325

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.451
2	H	0.130
3	H	0.115
4	H	0.122
5	C	-0.180
6	H	0.108
7	H	0.121
8	C	-0.284
9	H	0.118
10	H	0.124
11	C	-0.252
12	H	0.120
13	H	0.109
14	C	-0.016
15	H	0.079
16	C	-0.186
17	H	0.106
18	H	0.116

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

	x	y	z	Total
	0.020	-0.045	0.044	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.023	-0.350	-0.532
y	-0.350	-40.815	-0.040
z	-0.532	-0.040	-39.710

Traceless
	x	y	z
x	-0.761	-0.350	-0.532
y	-0.350	-0.448	-0.040
z	-0.532	-0.040	1.209

Polar
3z²-r²	2.418
x²-y²	-0.208
xy	-0.350
xz	-0.532
yz	-0.040

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

	x	y	z
x	11.133	0.075	0.127
y	0.075	9.706	0.023
z	0.127	0.023	8.984

<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: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)