CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.252937
Energy at 298.15K	-234.266776
HF Energy	-234.252937
Nuclear repulsion energy	249.052079

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	2938	125.11
2	A	3222	2920	36.82
3	A	3215	2914	52.81
4	A	3212	2911	77.13
5	A	3209	2909	5.32
6	A	3197	2898	7.88
7	A	3183	2885	89.36
8	A	3178	2881	106.41
9	A	3171	2874	15.67
10	A	3157	2861	8.08
11	A	3156	2860	26.59
12	A	3140	2846	31.11
13	A	1637	1484	1.66
14	A	1623	1471	4.45
15	A	1614	1463	5.98
16	A	1609	1458	0.45
17	A	1604	1454	1.38
18	A	1599	1449	1.46
19	A	1537	1393	2.98
20	A	1521	1378	0.10
21	A	1461	1324	5.09
22	A	1418	1285	0.62
23	A	1411	1279	1.30
24	A	1397	1266	0.35
25	A	1380	1251	0.03
26	A	1366	1238	0.04
27	A	1345	1219	0.10
28	A	1300	1178	0.58
29	A	1289	1168	0.05
30	A	1228	1113	0.53
31	A	1147	1040	0.07
32	A	1101	998	0.15
33	A	1074	973	0.33
34	A	1053	954	1.44
35	A	1015	920	0.21
36	A	993	900	1.76
37	A	986	893	1.06
38	A	927	840	0.38
39	A	869	788	0.33
40	A	822	745	0.12
41	A	806	731	1.16
42	A	727	659	1.75
43	A	446	404	0.05
44	A	386	350	0.05
45	A	261	237	0.03
46	A	225	204	0.02
47	A	139	126	0.01
48	A	113	102	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38852.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35216.2 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/Def2TZVPP

A	B	C
0.24489	0.07703	0.06822

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.427	0.262	-0.039
H2	2.758	0.100	0.980
H3	3.243	-0.012	-0.697
H4	2.252	1.324	-0.162
C5	1.173	-0.553	-0.342
H6	1.403	-1.607	-0.225
H7	0.894	-0.421	-1.384
C8	-1.844	0.306	-0.502
H9	-2.869	0.589	-0.306
H10	-1.702	0.278	-1.573
C11	-0.738	1.113	0.210
H12	-1.113	1.612	1.093
H13	-0.196	1.838	-0.382
C14	-0.013	-0.214	0.555
H15	0.293	-0.313	1.590
C16	-1.315	-0.967	0.189
H17	-1.210	-1.858	-0.418
H18	-1.898	-1.219	1.064

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0844	1.0834	1.0829	1.5255	2.1396	2.1500	4.2955	5.3124	4.4044	3.2865	3.9540	3.0788	2.5557	2.7454	3.9448	4.2269	4.7033
H2	1.0844		1.7498	1.7489	2.1647	2.4907	3.0551	4.8385	5.7924	5.1420	3.7202	4.1570	3.6879	2.8206	2.5719	4.2836	4.6405	4.8402
H3	1.0834	1.7498		1.7475	2.1682	2.4800	2.4806	5.1000	6.1536	5.0301	4.2349	4.9815	3.9176	3.4938	3.7442	4.7399	4.8284	5.5669
H4	1.0829	1.7489	1.7475		2.1720	3.0524	2.5257	4.2336	5.1752	4.3265	3.0202	3.6028	2.5108	2.8298	3.0961	4.2535	4.7092	5.0196
C5	1.5255	2.1647	2.1682	2.1720		1.0861	1.0866	3.1407	4.2003	3.2359	2.5945	3.4601	2.7554	1.5250	2.1364	2.5774	2.7185	3.4434
H6	2.1396	2.4907	2.4800	3.0524	1.0861		1.7353	3.7792	4.8045	3.8749	3.4894	4.2937	3.8021	2.1344	2.4902	2.8230	2.6327	3.5658
H7	2.1500	3.0551	2.4806	2.5257	1.0866	1.7353		2.9670	4.0427	2.6953	2.7489	3.7812	2.7009	2.1505	3.0361	2.7664	2.7256	3.7989
C8	4.2955	4.8385	5.1000	4.2336	3.1407	3.7792	2.9670		1.0815	1.0810	1.5425	2.1869	2.2531	2.1769	3.0540	1.5423	2.2566	2.1870
H9	5.3124	5.7924	6.1536	5.1752	4.2003	4.8045	4.0427	1.0815		1.7506	2.2542	2.4673	2.9517	3.0891	3.7960	2.2543	2.9581	2.4675
H10	4.4044	5.1420	5.0301	4.3265	3.2359	3.8749	2.6953	1.0810	1.7506		2.1921	3.0391	2.4744	2.7610	3.7865	2.1920	2.4774	3.0389
C11	3.2865	3.7202	4.2349	3.0202	2.5945	3.4894	2.7489	1.5425	2.2542	2.1921		1.0817	1.0819	1.5511	2.2370	2.1587	3.0730	2.7417
H12	3.9540	4.1570	4.9815	3.6028	3.4601	4.2937	3.7812	2.1869	2.4673	3.0391	1.0817		1.7517	2.1988	2.4358	2.7405	3.7861	2.9386
H13	3.0788	3.6879	3.9176	2.5108	2.7554	3.8021	2.7009	2.2531	2.9517	2.4744	1.0819	1.7517		2.2635	2.9596	3.0739	3.8332	3.7869
C14	2.5557	2.8206	3.4938	2.8298	1.5250	2.1344	2.1505	2.1769	3.0891	2.7610	1.5511	2.1988	2.2635		1.0842	1.5478	2.2544	2.1968
H15	2.7454	2.5719	3.7442	3.0961	2.1364	2.4902	3.0361	3.0540	3.7960	3.7865	2.2370	2.4358	2.9596	1.0842		2.2307	2.9459	2.4294
C16	3.9448	4.2836	4.7399	4.2535	2.5774	2.8230	2.7664	1.5423	2.2543	2.1920	2.1587	2.7405	3.0739	1.5478	2.2307		1.0830	1.0818
H17	4.2269	4.6405	4.8284	4.7092	2.7185	2.6327	2.7256	2.2566	2.9581	2.4774	3.0730	3.7861	3.8332	2.2544	2.9459	1.0830		1.7543
H18	4.7033	4.8402	5.5669	5.0196	3.4434	3.5658	3.7989	2.1870	2.4675	3.0389	2.7417	2.9386	3.7869	2.1968	2.4294	1.0818	1.7543

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.861	C1	C5	H7	109.642
C1	C5	C14	113.811	H2	C1	H3	107.643
H2	C1	H4	107.600	H2	C1	C5	110.948
H3	C1	H4	107.546	H3	C1	C5	111.287
H4	C1	C5	111.626	C5	C14	C11	115.004
C5	C14	H15	108.752	C5	C14	C16	114.021
H6	C5	H7	106.010	H6	C5	C14	108.491
H7	C5	C14	109.721	C8	C11	H12	111.689
C8	C11	H13	117.227	C8	C11	C14	89.445
C8	C16	C14	89.571	C8	C16	H17	117.465
C8	C16	H18	111.704	H9	C8	H10	108.099
H9	C8	C11	117.347	H9	C8	C16	117.365
H10	C8	C11	112.156	H10	C8	C16	112.158
C11	C8	C16	88.818	C11	C14	H15	115.026
C11	C14	C16	88.310	H12	C11	H13	108.124
H12	C11	C14	112.034	H13	C11	C14	117.453
C14	C16	H17	116.847	C14	C16	H18	112.102
H15	C14	C16	114.749	H17	C16	H18	108.272

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.178
2	H	0.047
3	H	0.060
4	H	0.046
5	C	-0.103
6	H	0.035
7	H	0.035
8	C	-0.099
9	H	0.045
10	H	0.045
11	C	-0.133
12	H	0.051
13	H	0.040
14	C	0.116
15	H	0.027
16	C	-0.126
17	H	0.040
18	H	0.051

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

	x	y	z	Total
	0.019	-0.049	0.046	0.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.061	-0.366	-0.556
y	-0.366	-40.853	-0.045
z	-0.556	-0.045	-39.707

Traceless
	x	y	z
x	-0.781	-0.366	-0.556
y	-0.366	-0.469	-0.045
z	-0.556	-0.045	1.250

Polar
3z²-r²	2.500
x²-y²	-0.208
xy	-0.366
xz	-0.556
yz	-0.045

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

	x	y	z
x	11.008	0.055	0.111
y	0.055	9.618	0.015
z	0.111	0.015	8.954

<r²> (average value of r²) Å²

<r²>	194.047
(<r²>)^1/2	13.930

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)