CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-41.050874
Energy at 298.15K	-41.064298
Nuclear repulsion energy	136.599054

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3008	146.84
2	A	3065	2987	81.45
3	A	3064	2985	15.94
4	A	3062	2984	80.24
5	A	3058	2980	13.99
6	A	3016	2940	48.31
7	A	3007	2930	37.17
8	A	3000	2924	44.66
9	A	2997	2921	95.16
10	A	2980	2904	31.11
11	A	2977	2901	23.20
12	A	2961	2886	43.90
13	A	1528	1489	7.07
14	A	1523	1484	1.26
15	A	1522	1483	8.40
16	A	1511	1473	1.11
17	A	1502	1464	2.03
18	A	1496	1458	2.92
19	A	1428	1392	6.21
20	A	1383	1348	0.95
21	A	1345	1311	5.66
22	A	1305	1272	1.87
23	A	1283	1250	0.28
24	A	1275	1243	0.88
25	A	1268	1236	0.04
26	A	1254	1222	0.56
27	A	1237	1205	0.25
28	A	1203	1173	0.41
29	A	1194	1164	0.05
30	A	1138	1109	1.03
31	A	1103	1075	0.32
32	A	1018	992	0.67
33	A	994	969	0.80
34	A	986	960	3.08
35	A	947	923	0.32
36	A	932	908	1.50
37	A	923	900	5.04
38	A	875	853	1.15
39	A	799	779	1.86
40	A	790	770	1.21
41	A	746	727	0.97
42	A	625	609	1.66
43	A	401	391	0.20
44	A	394	384	0.01
45	A	238	232	0.01
46	A	198	193	0.03
47	A	117	114	0.02
48	A	100	98	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36427.5 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 35498.6 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/CEP-121G

A	B	C
0.25830	0.07089	0.06098

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.485	0.326	0.075
H2	2.668	0.350	1.160
H3	3.414	0.004	-0.415
H4	2.272	1.354	-0.251
C5	1.308	-0.626	-0.269
H6	1.561	-1.652	0.046
H7	1.172	-0.661	-1.363
C8	-2.121	0.340	-0.051
H9	-2.670	0.554	0.875
H10	-2.805	0.471	-0.898
C11	-0.745	1.103	-0.118
H12	-0.642	2.007	0.496
H13	-0.459	1.348	-1.151
C14	-0.024	-0.209	0.390
H15	0.106	-0.169	1.483
C16	-1.329	-1.019	0.027
H17	-1.243	-1.505	-0.955
H18	-1.676	-1.763	0.755

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0998	1.0987	1.0992	1.5520	2.1829	2.1833	4.6081	5.2222	5.3809	3.3281	3.5753	3.3489	2.5844	2.8088	4.0444	4.2797	4.7053
H2	1.0998		1.7764	1.7755	2.2004	2.5445	3.1022	4.9399	5.3499	5.8483	3.7212	3.7605	4.0137	2.8549	2.6344	4.3742	4.8182	4.8479
H3	1.0987	1.7764		1.7756	2.2030	2.5274	2.5239	5.5577	6.2443	6.2555	4.3125	4.6147	4.1653	3.5374	3.8185	4.8723	4.9258	5.5137
H4	1.0992	1.7755	1.7756		2.2016	3.1026	2.5507	4.5134	5.1321	5.1939	3.0307	3.0786	2.8755	2.8501	3.1654	4.3214	4.5856	5.1298
C5	1.5520	2.2004	2.2030	2.2016		1.1027	1.1029	3.5695	4.3047	4.3031	2.6886	3.3643	2.7921	1.5435	2.1739	2.6827	2.7849	3.3536
H6	2.1829	2.5445	2.5274	3.1026	1.1027		1.7655	4.1877	4.8436	4.9457	3.5967	4.2946	3.8095	2.1711	2.5270	2.9587	2.9817	3.3157
H7	2.1833	3.1022	2.5239	2.5507	1.1029	1.7655		3.6832	4.6093	4.1605	2.8874	3.7231	2.5962	2.1692	3.0789	2.8830	2.5905	3.7156
C8	4.6081	4.9399	5.5577	4.5134	3.5695	4.1877	3.6832		1.0978	1.0967	1.5751	2.2947	2.2338	2.2123	2.7517	1.5750	2.2343	2.2959
H9	5.2222	5.3499	6.2443	5.1321	4.3047	4.8436	4.6093	1.0978		1.7806	2.2348	2.5237	3.1027	2.7967	2.9323	2.2346	3.1026	2.5246
H10	5.3809	5.8483	6.2555	5.1939	4.3031	4.9457	4.1605	1.0967	1.7806		2.2918	2.9968	2.5175	3.1394	3.8149	2.2922	2.5189	2.9998
C11	3.3281	3.7212	4.3125	3.0307	2.6886	3.5967	2.8874	1.5751	2.2348	2.2918		1.0970	1.0997	1.5807	2.2147	2.2058	2.7844	3.1377
H12	3.5753	3.7605	4.6147	3.0786	3.3643	4.2946	3.7231	2.2947	2.5237	2.9968	1.0970		1.7828	2.3025	2.5035	3.1381	3.8471	3.9180
H13	3.3489	4.0137	4.1653	2.8755	2.7921	3.8095	2.5962	2.2338	3.1027	2.5175	1.0997	1.7828		2.2329	3.0916	2.7834	2.9654	3.8462
C14	2.5844	2.8549	3.5374	2.8501	1.5435	2.1711	2.1692	2.2123	2.7967	3.1394	1.5807	2.3025	2.2329		1.1020	1.5786	2.2312	2.2978
H15	2.8088	2.6344	3.8185	3.1654	2.1739	2.5270	3.0789	2.7517	2.9323	3.8149	2.2147	2.5035	3.0916	1.1020		2.2142	3.0910	2.4997
C16	4.0444	4.3742	4.8723	4.3214	2.6827	2.9587	2.8830	1.5750	2.2346	2.2922	2.2058	3.1381	2.7834	1.5786	2.2142		1.0993	1.0973
H17	4.2797	4.8182	4.9258	4.5856	2.7849	2.9817	2.5905	2.2343	3.1026	2.5189	2.7844	3.8471	2.9654	2.2312	3.0910	1.0993		1.7827
H18	4.7053	4.8479	5.5137	5.1298	3.3536	3.3157	3.7156	2.2959	2.5246	2.9998	3.1377	3.9180	3.8462	2.2978	2.4997	1.0973	1.7827

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.465	C1	C5	H7	109.485
C1	C5	C14	113.213	H2	C1	H3	107.802
H2	C1	H4	107.692	H2	C1	C5	111.006
H3	C1	H4	107.772	H3	C1	C5	111.273
H4	C1	C5	111.132	C5	C14	C11	118.756
C5	C14	H15	109.385	C5	C14	C16	118.467
H6	C5	H7	106.346	H6	C5	C14	109.131
H7	C5	C14	108.969	C8	C11	H12	117.230
C8	C11	H13	112.035	C8	C11	C14	89.020
C8	C16	C14	89.100	C8	C16	H17	112.106
C8	C16	H18	117.327	H9	C8	H10	108.470
H9	C8	C11	112.231	H9	C8	C16	112.220
H10	C8	C11	117.008	H10	C8	C16	117.049
C11	C8	C16	88.894	C11	C14	H15	110.010
C11	C14	C16	88.567	H12	C11	H13	108.510
H12	C11	C14	117.466	H13	C11	C14	111.568
C14	C16	H17	111.601	C14	C16	H18	117.212
H15	C14	C16	110.114	H17	C16	H18	108.499

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.478
2	H	0.138
3	H	0.144
4	H	0.146
5	C	-0.289
6	H	0.128
7	H	0.124
8	C	-0.215
9	H	0.125
10	H	0.127
11	C	-0.358
12	H	0.131
13	H	0.126
14	C	0.133
15	H	0.114
16	C	-0.350
17	H	0.127
18	H	0.128

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

	x	y	z	Total
	0.065	-0.035	0.064	0.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.345	-0.216	-0.172
y	-0.216	-41.068	-0.054
z	-0.172	-0.054	-39.588

Traceless
	x	y	z
x	-1.017	-0.216	-0.172
y	-0.216	-0.602	-0.054
z	-0.172	-0.054	1.619

Polar
3z²-r²	3.238
x²-y²	-0.277
xy	-0.216
xz	-0.172
yz	-0.054

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

	x	y	z
x	11.462	0.020	0.012
y	0.020	9.948	0.006
z	0.012	0.006	9.244

<r²> (average value of r²) Å²

<r²>	171.770
(<r²>)^1/2	13.106

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)