CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-234.565806
Energy at 298.15K	-234.579324
Nuclear repulsion energy	246.514061

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3044	59.89
2	A	3135	3025	4.18
3	A	3126	3017	13.83
4	A	3112	3003	48.33
5	A	3110	3001	36.39
6	A	3096	2987	5.75
7	A	3087	2979	51.53
8	A	3079	2971	44.63
9	A	3078	2970	20.15
10	A	3059	2952	3.14
11	A	3046	2939	21.16
12	A	3034	2927	20.33
13	A	1571	1516	5.64
14	A	1568	1513	7.45
15	A	1555	1500	2.82
16	A	1546	1492	0.97
17	A	1532	1478	2.25
18	A	1526	1472	4.88
19	A	1460	1409	6.99
20	A	1401	1352	0.48
21	A	1373	1325	3.41
22	A	1341	1294	0.06
23	A	1295	1250	0.71
24	A	1291	1245	3.04
25	A	1287	1242	0.91
26	A	1271	1226	0.56
27	A	1264	1219	1.48
28	A	1198	1156	1.08
29	A	1195	1153	0.40
30	A	1157	1116	1.94
31	A	1071	1033	0.26
32	A	1050	1013	2.08
33	A	1018	982	2.77
34	A	981	946	1.49
35	A	934	901	1.03
36	A	908	877	2.74
37	A	905	873	0.20
38	A	869	838	1.30
39	A	828	799	0.93
40	A	773	746	0.17
41	A	765	738	2.91
42	A	692	667	3.76
43	A	431	415	0.26
44	A	363	350	0.14
45	A	250	241	0.08
46	A	220	213	0.07
47	A	133	128	0.00
48	A	107	104	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37122.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35819.5 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 B3LYP/3-21G

A	B	C
0.23493	0.07671	0.06776

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.420	0.269	-0.049
H2	2.766	0.094	0.977
H3	3.238	0.018	-0.734
H4	2.200	1.337	-0.156
C5	1.165	-0.581	-0.346
H6	1.412	-1.646	-0.235
H7	0.854	-0.428	-1.388
C8	-1.841	0.341	-0.517
H9	-2.867	0.647	-0.302
H10	-1.682	0.317	-1.598
C11	-0.702	1.132	0.228
H12	-1.078	1.645	1.117
H13	-0.112	1.825	-0.377
C14	-0.009	-0.241	0.583
H15	0.290	-0.355	1.630
C16	-1.342	-0.981	0.179
H17	-1.223	-1.858	-0.462
H18	-1.950	-1.236	1.051

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0964	1.0957	1.0959	1.5440	2.1716	2.1757	4.2877	5.3063	4.3856	3.2513	3.9363	2.9909	2.5609	2.7826	3.9708	4.2386	4.7512
H2	1.0964		1.7764	1.7747	2.1834	2.5158	3.0861	4.8498	5.8025	5.1448	3.6970	4.1481	3.6217	2.8225	2.5995	4.3207	4.6684	4.9009
H3	1.0957	1.7764		1.7749	2.1914	2.5197	2.5120	5.0936	6.1516	5.0040	4.2057	4.9702	3.8232	3.5129	3.7964	4.7752	4.8464	5.6276
H4	1.0959	1.7747	1.7749		2.1866	3.0855	2.5382	4.1774	5.1151	4.2646	2.9342	3.5304	2.3734	2.8128	3.1140	4.2457	4.6917	5.0298
C5	1.5440	2.1834	2.1914	2.1866		1.0988	1.0986	3.1492	4.2148	3.2377	2.5981	3.4826	2.7244	1.5354	2.1727	2.5928	2.7110	3.4767
H6	2.1716	2.5158	2.5197	3.0855	1.0988		1.7677	3.8218	4.8542	3.9094	3.5213	4.3425	3.7936	2.1590	2.5302	2.8631	2.6531	3.6226
H7	2.1757	3.0861	2.5120	2.5382	1.0986	1.7677		2.9342	4.0216	2.6512	2.7322	3.7822	2.6518	2.1599	3.0711	2.7536	2.6860	3.8030
C8	4.2877	4.8498	5.0936	4.1774	3.1492	3.8218	2.9342		1.0916	1.0927	1.5747	2.2259	2.2832	2.2152	3.1044	1.5746	2.2843	2.2267
H9	5.3063	5.8025	6.1516	5.1151	4.2148	4.8542	4.0216	1.0916		1.7865	2.2807	2.4915	2.9968	3.1206	3.8341	2.2810	2.9998	2.4932
H10	4.3856	5.1448	5.0040	4.2646	3.2377	3.9094	2.6512	1.0927	1.7865		2.2270	3.0822	2.4962	2.8055	3.8422	2.2266	2.4963	3.0826
C11	3.2513	3.6970	4.2057	2.9342	2.5981	3.5213	2.7322	1.5747	2.2807	2.2270		1.0933	1.0927	1.5786	2.2719	2.2082	3.1126	2.8010
H12	3.9363	4.1481	4.9702	3.5304	3.4826	4.3425	3.7822	2.2259	2.4915	3.0822	1.0933		1.7883	2.2327	2.4770	2.8005	3.8450	3.0111
H13	2.9909	3.6217	3.8232	2.3734	2.7244	3.7936	2.6518	2.2832	2.9968	2.4962	1.0927	1.7883		2.2807	2.9904	3.1136	3.8480	3.8459
C14	2.5609	2.8225	3.5129	2.8128	1.5354	2.1590	2.1599	2.2152	3.1206	2.8055	1.5786	2.2327	2.2807		1.0945	1.5776	2.2765	2.2314
H15	2.7826	2.5995	3.7964	3.1140	2.1727	2.5302	3.0711	3.1044	3.8341	3.8422	2.2719	2.4770	2.9904	1.0945		2.2719	2.9877	2.4764
C16	3.9708	4.3207	4.7752	4.2457	2.5928	2.8631	2.7536	1.5746	2.2810	2.2266	2.2082	2.8005	3.1136	1.5776	2.2719		1.0931	1.0933
H17	4.2386	4.6684	4.8464	4.6917	2.7110	2.6531	2.6860	2.2843	2.9998	2.4963	3.1126	3.8450	3.8480	2.2765	2.9877	1.0931		1.7899
H18	4.7512	4.9009	5.6276	5.0298	3.4767	3.6226	3.8030	2.2267	2.4932	3.0826	2.8010	3.0111	3.8459	2.2314	2.4764	1.0933	1.7899

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.352	C1	C5	H7	109.686
C1	C5	C14	112.536	H2	C1	H3	108.257
H2	C1	H4	108.104	H2	C1	C5	110.420
H3	C1	H4	108.164	H3	C1	C5	111.094
H4	C1	C5	110.700	C5	C14	C11	113.087
C5	C14	H15	110.289	C5	C14	C16	112.793
H6	C5	H7	107.111	H6	C5	C14	108.961
H7	C5	C14	109.043	C8	C11	H12	111.818
C8	C11	H13	116.574	C8	C11	C14	89.257
C8	C16	C14	89.297	C8	C16	H17	116.647
C8	C16	H18	111.887	H9	C8	H10	109.749
H9	C8	C11	116.434	H9	C8	C16	116.467
H10	C8	C11	111.944	H10	C8	C16	111.919
C11	C8	C16	89.041	C11	C14	H15	115.208
C11	C14	C16	88.794	H12	C11	H13	109.787
H12	C11	C14	112.084	H13	C11	C14	116.056
C14	C16	H17	115.764	C14	C16	H18	112.052
H15	C14	C16	115.288	H17	C16	H18	109.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.554	-0.337
2	H	0.184	0.091
3	H	0.185	0.093
4	H	0.189	0.084
5	C	-0.357	-0.039
6	H	0.186	0.025
7	H	0.183	0.069
8	C	-0.379	-0.003
9	H	0.183	0.043
10	H	0.192	0.040
11	C	-0.353	-0.329
12	H	0.190	0.106
13	H	0.182	0.105
14	C	-0.223	0.158
15	H	0.174	0.014
16	C	-0.353	-0.303
17	H	0.180	0.075
18	H	0.190	0.105

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

	x	y	z	Total
	0.017	-0.019	0.026	0.036
CHELPG
AIM
ESP	0.014	0.014	0.013	0.024

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.256	-0.218	-0.460
y	-0.218	-40.272	0.012
z	-0.460	0.012	-39.360

Traceless
	x	y	z
x	-0.440	-0.218	-0.460
y	-0.218	-0.464	0.012
z	-0.460	0.012	0.904

Polar
3z²-r²	1.808
x²-y²	0.016
xy	-0.218
xz	-0.460
yz	0.012

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

	x	y	z
x	9.644	-0.029	-0.043
y	-0.029	8.281	0.023
z	-0.043	0.023	7.899

<r²> (average value of r²) Å²

<r²>	195.359
(<r²>)^1/2	13.977

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)