CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-235.832611
Energy at 298.15K	-235.846204
HF Energy	-235.832611
Nuclear repulsion energy	248.700557

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3005	82.33
2	A	3124	2988	39.92
3	A	3122	2986	16.49
4	A	3118	2982	44.49
5	A	3113	2977	16.64
6	A	3084	2950	11.14
7	A	3077	2944	74.15
8	A	3070	2936	43.04
9	A	3065	2931	42.90
10	A	3058	2925	23.19
11	A	3046	2913	26.34
12	A	3033	2901	25.96
13	A	1522	1455	3.83
14	A	1513	1447	6.27
15	A	1505	1439	8.17
16	A	1497	1432	0.75
17	A	1490	1425	2.22
18	A	1480	1416	4.12
19	A	1420	1358	6.16
20	A	1400	1339	0.18
21	A	1351	1293	2.99
22	A	1308	1251	0.20
23	A	1293	1237	3.57
24	A	1284	1228	1.15
25	A	1264	1209	0.01
26	A	1260	1205	0.02
27	A	1249	1195	0.07
28	A	1197	1145	0.91
29	A	1191	1139	0.12
30	A	1143	1094	1.03
31	A	1093	1046	0.11
32	A	1040	995	0.01
33	A	1016	971	0.52
34	A	1000	957	3.43
35	A	971	929	0.47
36	A	949	908	2.28
37	A	936	895	1.24
38	A	873	835	0.86
39	A	823	788	0.54
40	A	778	744	0.75
41	A	766	733	1.18
42	A	686	656	3.16
43	A	429	410	0.10
44	A	370	354	0.07
45	A	244	233	0.04
46	A	225	215	0.02
47	A	146	140	0.01
48	A	120	115	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36940.4 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 35333.5 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 wB97X-D/6-311G**

A	B	C
0.24114	0.07768	0.06882

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.412	0.265	-0.041
H2	2.748	0.104	0.988
H3	3.238	0.001	-0.708
H4	2.215	1.334	-0.163
C5	1.167	-0.566	-0.343
H6	1.400	-1.631	-0.227
H7	0.875	-0.428	-1.392
C8	-1.834	0.322	-0.503
H9	-2.866	0.619	-0.303
H10	-1.689	0.294	-1.584
C11	-0.717	1.115	0.214
H12	-1.087	1.627	1.105
H13	-0.149	1.833	-0.384
C14	-0.013	-0.226	0.561
H15	0.295	-0.332	1.607
C16	-1.323	-0.966	0.184
H17	-1.217	-1.860	-0.437
H18	-1.917	-1.224	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		1.0942	1.0929	1.0937	1.5268	2.1567	2.1603	4.2720	5.2963	4.3819	3.2523	3.9260	3.0231	2.5463	2.7484	3.9389	4.2241	4.7094
H2	1.0942		1.7676	1.7662	2.1720	2.5103	3.0745	4.8233	5.7829	5.1318	3.6906	4.1275	3.6420	2.8126	2.5668	4.2848	4.6484	4.8507
H3	1.0929	1.7676		1.7651	2.1777	2.5044	2.4970	5.0863	6.1478	5.0125	4.2101	4.9627	3.8640	3.4965	3.7583	4.7463	4.8357	5.5864
H4	1.0937	1.7662	1.7651		2.1770	3.0750	2.5318	4.1880	5.1329	4.2828	2.9642	3.5496	2.4270	2.8143	3.0974	4.2340	4.6965	5.0121
C5	1.5268	2.1720	2.1777	2.1770		1.0961	1.0976	3.1340	4.2034	3.2308	2.5852	3.4617	2.7367	1.5244	2.1482	2.5761	2.7144	3.4527
H6	2.1567	2.5103	2.5044	3.0750	1.0961		1.7545	3.7881	4.8232	3.8846	3.4948	4.3092	3.7977	2.1424	2.5038	2.8325	2.6354	3.5823
H7	2.1603	3.0745	2.4970	2.5318	1.0976	1.7545		2.9486	4.0342	2.6708	2.7377	3.7824	2.6792	2.1547	3.0555	2.7573	2.7091	3.8021
C8	4.2720	4.8233	5.0863	4.1880	3.1340	3.7881	2.9486		1.0916	1.0918	1.5469	2.2014	2.2664	2.1795	3.0678	1.5469	2.2688	2.2019
H9	5.2963	5.7829	6.1478	5.1329	4.2034	4.8232	4.0342	1.0916		1.7695	2.2656	2.4826	2.9763	3.0986	3.8136	2.2653	2.9804	2.4827
H10	4.3819	5.1318	5.0125	4.2828	3.2308	3.8846	2.6708	1.0918	1.7695		2.2033	3.0611	2.4855	2.7719	3.8094	2.2025	2.4864	3.0606
C11	3.2523	3.6906	4.2101	2.9642	2.5852	3.4948	2.7377	1.5469	2.2656	2.2033		1.0919	1.0934	1.5536	2.2484	2.1679	3.0866	2.7625
H12	3.9260	4.1275	4.9627	3.5496	3.4617	4.3092	3.7824	2.2014	2.4826	3.0611	1.0919		1.7719	2.2095	2.4491	2.7617	3.8149	2.9691
H13	3.0231	3.6420	3.8640	2.4270	2.7367	3.7977	2.6792	2.2664	2.9763	2.4855	1.0934	1.7719		2.2696	2.9746	3.0879	3.8448	3.8162
C14	2.5463	2.8126	3.4965	2.8143	1.5244	2.1424	2.1547	2.1795	3.0986	2.7719	1.5536	2.2095	2.2696		1.0951	1.5512	2.2622	2.2079
H15	2.7484	2.5668	3.7583	3.0974	2.1482	2.5038	3.0555	3.0678	3.8136	3.8094	2.2484	2.4491	2.9746	1.0951		2.2456	2.9661	2.4462
C16	3.9389	4.2848	4.7463	4.2340	2.5761	2.8325	2.7573	1.5469	2.2653	2.2025	2.1679	2.7617	3.0879	1.5512	2.2456		1.0936	1.0921
H17	4.2241	4.6484	4.8357	4.6965	2.7144	2.6354	2.7091	2.2688	2.9804	2.4864	3.0866	3.8149	3.8448	2.2622	2.9661	1.0936		1.7736
H18	4.7094	4.8507	5.5864	5.0121	3.4527	3.5823	3.8021	2.2019	2.4827	3.0606	2.7625	2.9691	3.8162	2.2079	2.4462	1.0921	1.7736

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.527	C1	C5	H7	109.719
C1	C5	C14	113.127	H2	C1	H3	107.841
H2	C1	H4	107.659	H2	C1	C5	110.849
H3	C1	H4	107.659	H3	C1	C5	111.388
H4	C1	C5	111.274	C5	C14	C11	114.258
C5	C14	H15	109.082	C5	C14	C16	113.764
H6	C5	H7	106.215	H6	C5	C14	108.572
H7	C5	C14	109.441	C8	C11	H12	111.917
C8	C11	H13	117.234	C8	C11	C14	89.332
C8	C16	C14	89.418	C8	C16	H17	117.428
C8	C16	H18	111.946	H9	C8	H10	108.280
H9	C8	C11	117.290	H9	C8	C16	117.269
H10	C8	C11	112.081	H10	C8	C16	112.015
C11	C8	C16	88.970	C11	C14	H15	115.090
C11	C14	C16	88.572	H12	C11	H13	108.355
H12	C11	C14	112.095	H13	C11	C14	116.995
C14	C16	H17	116.525	C14	C16	H18	112.120
H15	C14	C16	115.030	H17	C16	H18	108.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.312
2	H	0.112
3	H	0.118
4	H	0.111
5	C	-0.224
6	H	0.121
7	H	0.111
8	C	-0.230
9	H	0.120
10	H	0.124
11	C	-0.217
12	H	0.123
13	H	0.117
14	C	-0.215
15	H	0.117
16	C	-0.214
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	-0.040	0.041	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.495	-0.337	-0.586
y	-0.337	-40.534	-0.014
z	-0.586	-0.014	-39.459

Traceless
	x	y	z
x	-0.498	-0.337	-0.586
y	-0.337	-0.557	-0.014
z	-0.586	-0.014	1.055

Polar
3z²-r²	2.111
x²-y²	0.039
xy	-0.337
xz	-0.586
yz	-0.014

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

	x	y	z
x	10.965	0.036	0.047
y	0.036	9.533	0.024
z	0.047	0.024	8.976

<r²> (average value of r²) Å²

<r²>	193.064
(<r²>)^1/2	13.895

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: wB97X-D/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: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)