CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-234.418119
Energy at 298.15K	-234.431692
Nuclear repulsion energy	248.803217

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3041	51.33
2	A	3160	3023	5.89
3	A	3152	3016	14.02
4	A	3138	3002	30.59
5	A	3137	3001	44.62
6	A	3117	2982	6.78
7	A	3109	2974	47.59
8	A	3099	2964	22.64
9	A	3096	2962	34.22
10	A	3084	2950	5.55
11	A	3062	2930	20.81
12	A	3049	2917	17.31
13	A	1563	1495	7.20
14	A	1561	1493	9.30
15	A	1544	1477	4.48
16	A	1534	1467	2.41
17	A	1521	1455	3.55
18	A	1511	1446	7.58
19	A	1452	1389	10.59
20	A	1393	1333	0.35
21	A	1363	1304	2.35
22	A	1334	1276	0.34
23	A	1293	1237	1.79
24	A	1287	1232	4.56
25	A	1284	1228	1.79
26	A	1268	1213	1.25
27	A	1261	1207	2.09
28	A	1195	1143	0.34
29	A	1188	1137	1.50
30	A	1153	1103	2.28
31	A	1081	1034	0.40
32	A	1050	1005	1.78
33	A	1019	975	4.06
34	A	1002	958	2.29
35	A	949	908	0.99
36	A	922	882	3.28
37	A	916	876	0.70
38	A	881	843	1.69
39	A	836	800	0.59
40	A	779	745	1.97
41	A	770	736	2.46
42	A	671	642	4.99
43	A	430	412	0.31
44	A	359	343	0.18
45	A	249	239	0.08
46	A	224	215	0.07
47	A	152	145	0.01
48	A	116	111	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37245.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35633.0 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 B1B95/3-21G

A	B	C
0.23287	0.07944	0.07061

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.376	0.258	-0.059
H2	2.745	0.060	0.952
H3	3.178	0.034	-0.768
H4	2.143	1.326	-0.133
C5	1.125	-0.585	-0.346
H6	1.372	-1.651	-0.263
H7	0.784	-0.409	-1.375
C8	-1.756	0.354	-0.571
H9	-2.789	0.685	-0.471
H10	-1.481	0.306	-1.626
C11	-0.679	1.122	0.266
H12	-1.121	1.591	1.148
H13	-0.053	1.840	-0.266
C14	-0.018	-0.256	0.612
H15	0.294	-0.397	1.651
C16	-1.352	-0.956	0.184
H17	-1.250	-1.866	-0.411
H18	-2.005	-1.136	1.041

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0948	1.0940	1.0947	1.5352	2.1667	2.1696	4.1639	5.1990	4.1634	3.1905	3.9321	2.9054	2.5386	2.7725	3.9277	4.2166	4.7267
H2	1.0948		1.7743	1.7721	2.1733	2.5077	3.0784	4.7600	5.7483	4.9567	3.6491	4.1626	3.5322	2.8012	2.5891	4.2899	4.6393	4.8985
H3	1.0940	1.7743		1.7729	2.1852	2.5213	2.5086	4.9480	6.0103	4.7456	4.1385	4.9578	3.7353	3.4934	3.7888	4.7334	4.8314	5.6127
H4	1.0947	1.7721	1.7729		2.1753	3.0776	2.5293	4.0418	4.9855	4.0503	2.8572	3.5167	2.2591	2.7798	3.0931	4.1858	4.6664	4.9642
C5	1.5352	2.1733	2.1852	2.1753		1.0972	1.0980	3.0385	4.1175	3.0380	2.5576	3.4660	2.6975	1.5274	2.1708	2.5600	2.6992	3.4674
H6	2.1667	2.5077	2.5213	3.0776	1.0972		1.7673	3.7277	4.7766	3.7192	3.4887	4.3261	3.7708	2.1545	2.5290	2.8459	2.6345	3.6557
H7	2.1696	3.0784	2.5086	2.5293	1.0980	1.7673		2.7715	3.8453	2.3895	2.6789	3.7410	2.6440	2.1483	3.0647	2.7002	2.6812	3.7606
C8	4.1639	4.7600	4.9480	4.0418	3.0385	3.7277	2.7715		1.0901	1.0917	1.5652	2.2103	2.2811	2.1891	3.1140	1.5649	2.2824	2.2091
H9	5.1990	5.7483	6.0103	4.9855	4.1175	4.7766	3.8453	1.0901		1.7857	2.2782	2.4948	2.9779	3.1213	3.8959	2.2781	2.9802	2.4939
H10	4.1634	4.9567	4.7456	4.0503	3.0380	3.7192	2.3895	1.0917	1.7857		2.2115	3.0781	2.4990	2.7333	3.7926	2.2110	2.5002	3.0774
C11	3.1905	3.6491	4.1385	2.8572	2.5576	3.4887	2.6789	1.5652	2.2782	2.2115		1.0924	1.0918	1.5668	2.2730	2.1856	3.1161	2.7307
H12	3.9321	4.1626	4.9578	3.5167	3.4660	4.3261	3.7410	2.2103	2.4948	3.0781	1.0924		1.7895	2.2174	2.4913	2.7332	3.7943	2.8689
H13	2.9054	3.5322	3.7353	2.2591	2.6975	3.7708	2.6440	2.2811	2.9779	2.4990	1.0918	1.7895		2.2735	2.9659	3.1163	3.8977	3.7920
C14	2.5386	2.8012	3.4934	2.7798	1.5274	2.1545	2.1483	2.1891	3.1213	2.7333	1.5668	2.2174	2.2735		1.0929	1.5661	2.2707	2.2149
H15	2.7725	2.5891	3.7888	3.0931	2.1708	2.5290	3.0647	3.1140	3.8959	3.7926	2.2730	2.4913	2.9659	1.0929		2.2741	2.9649	2.4903
C16	3.9277	4.2899	4.7334	4.1858	2.5600	2.8459	2.7002	1.5649	2.2781	2.2110	2.1856	2.7332	3.1163	1.5661	2.2741		1.0917	1.0923
H17	4.2166	4.6393	4.8314	4.6664	2.6992	2.6345	2.6812	2.2824	2.9802	2.5002	3.1161	3.7943	3.8977	2.2707	2.9649	1.0917		1.7915
H18	4.7267	4.8985	5.6127	4.9642	3.4674	3.6557	3.7606	2.2091	2.4939	3.0774	2.7307	2.8689	3.7920	2.2149	2.4903	1.0923	1.7915

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.673	C1	C5	H7	109.858
C1	C5	C14	111.973	H2	C1	H3	108.314
H2	C1	H4	108.070	H2	C1	C5	110.334
H3	C1	H4	108.195	H3	C1	C5	111.331
H4	C1	C5	110.496	C5	C14	C11	111.491
C5	C14	H15	110.789	C5	C14	C16	111.688
H6	C5	H7	107.238	H6	C5	C14	109.250
H7	C5	C14	108.727	C8	C11	H12	111.308
C8	C11	H13	117.188	C8	C11	C14	88.687
C8	C16	C14	88.721	C8	C16	H17	117.325
C8	C16	H18	111.229	H9	C8	H10	109.860
H9	C8	C11	117.054	H9	C8	C16	117.069
H10	C8	C11	111.434	H10	C8	C16	111.415
C11	C8	C16	88.572	C11	C14	H15	116.297
C11	C14	C16	88.471	H12	C11	H13	110.040
H12	C11	C14	111.757	H13	C11	C14	116.411
C14	C16	H17	116.232	C14	C16	H18	111.604
H15	C14	C16	116.441	H17	C16	H18	110.226

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.600
2	H	0.202
3	H	0.203
4	H	0.205
5	C	-0.394
6	H	0.208
7	H	0.203
8	C	-0.422
9	H	0.204
10	H	0.214
11	C	-0.387
12	H	0.213
13	H	0.201
14	C	-0.274
15	H	0.198
16	C	-0.386
17	H	0.200
18	H	0.213

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

	x	y	z	Total
	0.009	-0.022	0.030	0.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.857	-0.251	-0.488
y	-0.251	-40.005	0.029
z	-0.488	0.029	-39.160

Traceless
	x	y	z
x	-0.275	-0.251	-0.488
y	-0.251	-0.497	0.029
z	-0.488	0.029	0.771

Polar
3z²-r²	1.543
x²-y²	0.148
xy	-0.251
xz	-0.488
yz	0.029

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

	x	y	z
x	9.629	-0.037	-0.044
y	-0.037	8.264	0.025
z	-0.044	0.025	7.894

<r²> (average value of r²) Å²

<r²>	190.061
(<r²>)^1/2	13.786

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)