CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-235.761448
Energy at 298.15K	-235.774894
Nuclear repulsion energy	248.162151

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3004	80.10
2	A	3129	2994	39.56
3	A	3125	2990	43.85
4	A	3122	2987	4.51
5	A	3114	2979	13.61
6	A	3084	2951	18.72
7	A	3075	2942	63.82
8	A	3070	2937	61.46
9	A	3068	2936	30.15
10	A	3053	2921	36.71
11	A	3051	2919	9.31
12	A	3032	2900	23.25
13	A	1536	1469	2.42
14	A	1530	1464	4.15
15	A	1525	1459	6.45
16	A	1511	1446	0.73
17	A	1506	1441	1.55
18	A	1499	1434	1.71
19	A	1434	1372	4.81
20	A	1409	1348	0.18
21	A	1355	1297	5.97
22	A	1318	1261	0.96
23	A	1301	1245	1.57
24	A	1294	1238	0.45
25	A	1272	1216	0.07
26	A	1268	1213	0.00
27	A	1256	1202	0.10
28	A	1205	1153	0.94
29	A	1198	1146	0.11
30	A	1146	1096	1.25
31	A	1095	1047	0.07
32	A	1041	996	0.08
33	A	1015	971	0.35
34	A	1004	960	3.65
35	A	975	933	0.56
36	A	952	911	1.79
37	A	938	898	0.95
38	A	867	830	1.01
39	A	822	786	0.57
40	A	777	743	0.37
41	A	761	728	1.82
42	A	677	647	3.54
43	A	419	400	0.14
44	A	361	345	0.17
45	A	247	236	0.06
46	A	211	202	0.03
47	A	131	125	0.01
48	A	106	102	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37010.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35408.1 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 B3PW91/6-31G*

A	B	C
0.24124	0.07710	0.06830

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.416	0.266	-0.044
H2	2.760	0.111	0.986
H3	3.242	0.001	-0.714
H4	2.220	1.337	-0.169
C5	1.171	-0.568	-0.338
H6	1.408	-1.635	-0.218
H7	0.880	-0.439	-1.391
C8	-1.830	0.321	-0.513
H9	-2.867	0.620	-0.328
H10	-1.672	0.292	-1.596
C11	-0.723	1.115	0.220
H12	-1.101	1.624	1.114
H13	-0.154	1.842	-0.371
C14	-0.014	-0.226	0.561
H15	0.291	-0.331	1.611
C16	-1.328	-0.964	0.187
H17	-1.226	-1.865	-0.430
H18	-1.927	-1.218	1.068

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0970	1.0960	1.0965	1.5270	2.1585	2.1609	4.2720	5.3022	4.3733	3.2630	3.9441	3.0331	2.5527	2.7589	3.9480	4.2373	4.7227
H2	1.0970		1.7705	1.7685	2.1771	2.5156	3.0802	4.8330	5.8005	5.1331	3.7053	4.1489	3.6512	2.8271	2.5852	4.3024	4.6692	4.8731
H3	1.0960	1.7705		1.7688	2.1808	2.5074	2.4963	5.0859	6.1521	5.0015	4.2236	4.9837	3.8786	3.5049	3.7717	4.7573	4.8506	5.6023
H4	1.0965	1.7685	1.7688		2.1814	3.0815	2.5383	4.1892	5.1391	4.2754	2.9767	3.5712	2.4354	2.8226	3.1094	4.2439	4.7114	5.0254
C5	1.5270	2.1771	2.1808	2.1814		1.0996	1.1002	3.1343	4.2085	3.2260	2.5946	3.4744	2.7507	1.5265	2.1512	2.5841	2.7270	3.4637
H6	2.1585	2.5156	2.5074	3.0815	1.0996		1.7565	3.7940	4.8340	3.8859	3.5068	4.3229	3.8152	2.1486	2.5089	2.8461	2.6524	3.5990
H7	2.1609	3.0802	2.4963	2.5383	1.1002	1.7565		2.9478	4.0356	2.6626	2.7532	3.8014	2.7043	2.1579	3.0610	2.7643	2.7191	3.8124
C8	4.2720	4.8330	5.0859	4.1892	3.1343	3.7940	2.9478		1.0949	1.0951	1.5470	2.2079	2.2679	2.1791	3.0714	1.5469	2.2694	2.2083
H9	5.3022	5.8005	6.1521	5.1391	4.2085	4.8340	4.0356	1.0949		1.7726	2.2672	2.4907	2.9756	3.1050	3.8255	2.2675	2.9795	2.4917
H10	4.3733	5.1331	5.0015	4.2754	3.2260	3.8859	2.6626	1.0951	1.7726		2.2087	3.0732	2.4922	2.7700	3.8118	2.2083	2.4927	3.0731
C11	3.2630	3.7053	4.2236	2.9767	2.5946	3.5068	2.7532	1.5470	2.2672	2.2087		1.0953	1.0963	1.5549	2.2482	2.1662	3.0918	2.7591
H12	3.9441	4.1489	4.9837	3.5712	3.4744	4.3229	3.8014	2.2079	2.4907	3.0732	1.0953		1.7744	2.2151	2.4505	2.7584	3.8172	2.9595
H13	3.0331	3.6512	3.8786	2.4354	2.7507	3.8152	2.7043	2.2679	2.9756	2.4922	1.0963	1.7744		2.2731	2.9747	3.0932	3.8600	3.8184
C14	2.5527	2.8271	3.5049	2.8226	1.5265	2.1486	2.1579	2.1791	3.1050	2.7700	1.5549	2.2151	2.2731		1.0981	1.5530	2.2667	2.2136
H15	2.7589	2.5852	3.7717	3.1094	2.1512	2.5089	3.0610	3.0714	3.8255	3.8118	2.2482	2.4505	2.9747	1.0981		2.2476	2.9700	2.4501
C16	3.9480	4.3024	4.7573	4.2439	2.5841	2.8461	2.7643	1.5469	2.2675	2.2083	2.1662	2.7584	3.0932	1.5530	2.2476		1.0965	1.0954
H17	4.2373	4.6692	4.8506	4.7114	2.7270	2.6524	2.7191	2.2694	2.9795	2.4927	3.0918	3.8172	3.8600	2.2667	2.9700	1.0965		1.7763
H18	4.7227	4.8731	5.6023	5.0254	3.4637	3.5990	3.8124	2.2083	2.4917	3.0731	2.7591	2.9595	3.8184	2.2136	2.4501	1.0954	1.7763

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.449	C1	C5	H7	109.603
C1	C5	C14	113.433	H2	C1	H3	107.678
H2	C1	H4	107.463	H2	C1	C5	111.071
H3	C1	H4	107.558	H3	C1	C5	111.432
H4	C1	C5	111.441	C5	C14	C11	114.702
C5	C14	H15	109.001	C5	C14	C16	114.090
H6	C5	H7	105.966	H6	C5	C14	108.714
H7	C5	C14	109.402	C8	C11	H12	112.225
C8	C11	H13	117.162	C8	C11	C14	89.259
C8	C16	C14	89.331	C8	C16	H17	117.284
C8	C16	H18	112.259	H9	C8	H10	108.081
H9	C8	C11	117.198	H9	C8	C16	117.233
H10	C8	C11	112.304	H10	C8	C16	112.274
C11	C8	C16	88.878	C11	C14	H15	114.771
C11	C14	C16	88.374	H12	C11	H13	108.119
H12	C11	C14	112.241	H13	C11	C14	116.991
C14	C16	H17	116.586	C14	C16	H18	112.247
H15	C14	C16	114.866	H17	C16	H18	108.266

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.510	-0.327
2	H	0.164	0.083
3	H	0.166	0.085
4	H	0.167	0.077
5	C	-0.310	0.019
6	H	0.159	0.005
7	H	0.154	0.049
8	C	-0.328	0.032
9	H	0.161	0.026
10	H	0.164	0.028
11	C	-0.324	-0.312
12	H	0.162	0.098
13	H	0.158	0.087
14	C	-0.124	0.190
15	H	0.147	-0.007
16	C	-0.326	-0.289
17	H	0.157	0.059
18	H	0.161	0.097

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

	x	y	z	Total
	0.001	-0.029	0.036	0.047
CHELPG
AIM
ESP	0.005	0.004	0.025	0.026

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.802	-0.285	-0.505
y	-0.285	-39.788	0.004
z	-0.505	0.004	-38.790

Traceless
	x	y	z
x	-0.513	-0.285	-0.505
y	-0.285	-0.492	0.004
z	-0.505	0.004	1.005

Polar
3z²-r²	2.010
x²-y²	-0.014
xy	-0.285
xz	-0.505
yz	0.004

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	193.753
(<r²>)^1/2	13.920

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)