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	-235.777237
Energy at 298.15K	-235.790691
Nuclear repulsion energy	248.254380

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	3009	75.37
2	A	3130	2999	36.53
3	A	3125	2995	43.49
4	A	3122	2992	3.31
5	A	3114	2985	12.42
6	A	3081	2953	15.64
7	A	3074	2946	65.79
8	A	3068	2941	23.93
9	A	3066	2938	66.44
10	A	3052	2925	28.19
11	A	3047	2921	17.43
12	A	3030	2904	22.70
13	A	1519	1456	2.31
14	A	1513	1450	3.96
15	A	1508	1445	6.05
16	A	1494	1432	0.83
17	A	1489	1427	1.46
18	A	1482	1420	1.62
19	A	1418	1359	4.61
20	A	1399	1340	0.23
21	A	1344	1288	5.55
22	A	1308	1254	1.02
23	A	1293	1239	1.53
24	A	1285	1232	0.41
25	A	1264	1211	0.07
26	A	1260	1208	0.01
27	A	1248	1196	0.11
28	A	1199	1149	0.92
29	A	1190	1140	0.11
30	A	1139	1091	1.23
31	A	1090	1045	0.07
32	A	1036	993	0.06
33	A	1010	968	0.39
34	A	998	957	3.60
35	A	971	931	0.57
36	A	948	908	1.70
37	A	934	895	0.89
38	A	865	829	1.02
39	A	818	784	0.54
40	A	773	740	0.45
41	A	758	726	1.77
42	A	673	645	3.69
43	A	418	401	0.14
44	A	361	346	0.16
45	A	246	236	0.06
46	A	210	202	0.03
47	A	132	126	0.01
48	A	108	104	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36874.9 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 35340.9 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
0.24121	0.07716	0.06837

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	2.415	0.266	-0.045
H2	2.760	0.112	0.984
H3	3.240	0.002	-0.715
H4	2.219	1.336	-0.169
C5	1.170	-0.568	-0.337
H6	1.407	-1.634	-0.218
H7	0.878	-0.440	-1.389
C8	-1.827	0.321	-0.515
H9	-2.864	0.621	-0.337
H10	-1.664	0.292	-1.597
C11	-0.723	1.115	0.222
H12	-1.103	1.620	1.116
H13	-0.153	1.844	-0.364
C14	-0.015	-0.227	0.562
H15	0.291	-0.333	1.611
C16	-1.329	-0.964	0.187
H17	-1.229	-1.866	-0.427
H18	-1.929	-1.213	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		1.0959	1.0948	1.0954	1.5267	2.1579	2.1603	4.2686	5.2991	4.3645	3.2620	3.9448	3.0318	2.5527	2.7590	3.9476	4.2386	4.7219
H2	1.0959		1.7686	1.7665	2.1761	2.5149	3.0785	4.8302	5.7991	5.1247	3.7035	4.1492	3.6476	2.8269	2.5858	4.3024	4.6701	4.8732
H3	1.0948	1.7686		1.7667	2.1801	2.5071	2.4959	5.0812	6.1471	4.9913	4.2217	4.9834	3.8773	3.5040	3.7707	4.7563	4.8520	5.6012
H4	1.0954	1.7665	1.7667		2.1804	3.0798	2.5375	4.1853	5.1353	4.2665	2.9757	3.5731	2.4337	2.8223	3.1095	4.2427	4.7119	5.0229
C5	1.5267	2.1761	2.1801	2.1804		1.0987	1.0993	3.1315	4.2056	3.2184	2.5941	3.4737	2.7517	1.5264	2.1502	2.5838	2.7287	3.4632
H6	2.1579	2.5149	2.5071	3.0798	1.0987		1.7548	3.7910	4.8312	3.8784	3.5055	4.3208	3.8153	2.1475	2.5069	2.8458	2.6538	3.5998
H7	2.1603	3.0785	2.4959	2.5375	1.0993	1.7548		2.9429	4.0293	2.6533	2.7524	3.8001	2.7074	2.1566	3.0589	2.7621	2.7201	3.8097
C8	4.2686	4.8302	5.0812	4.1853	3.1315	3.7910	2.9429		1.0939	1.0943	1.5467	2.2065	2.2677	2.1784	3.0715	1.5467	2.2694	2.2068
H9	5.2991	5.7991	6.1471	5.1353	4.2056	4.8312	4.0293	1.0939		1.7710	2.2671	2.4911	2.9738	3.1054	3.8282	2.2675	2.9778	2.4919
H10	4.3645	5.1247	4.9913	4.2665	3.2184	3.8784	2.6533	1.0943	1.7710		2.2071	3.0716	2.4921	2.7660	3.8081	2.2069	2.4930	3.0716
C11	3.2620	3.7035	4.2217	2.9757	2.5941	3.5055	2.7524	1.5467	2.2671	2.2071		1.0945	1.0954	1.5547	2.2478	2.1655	3.0922	2.7548
H12	3.9448	4.1492	4.9834	3.5731	3.4737	4.3208	3.8001	2.2065	2.4911	3.0716	1.0945		1.7728	2.2137	2.4498	2.7546	3.8136	2.9509
H13	3.0318	3.6476	3.8773	2.4337	2.7517	3.8153	2.7074	2.2677	2.9738	2.4921	1.0954	1.7728		2.2729	2.9728	3.0935	3.8632	3.8143
C14	2.5527	2.8269	3.5040	2.8223	1.5264	2.1475	2.1566	2.1784	3.1054	2.7660	1.5547	2.2137	2.2729		1.0974	1.5528	2.2667	2.2119
H15	2.7590	2.5858	3.7707	3.1095	2.1502	2.5069	3.0589	3.0715	3.8282	3.8081	2.2478	2.4498	2.9728	1.0974		2.2473	2.9684	2.4492
C16	3.9476	4.3024	4.7563	4.2427	2.5838	2.8458	2.7621	1.5467	2.2675	2.2069	2.1655	2.7546	3.0935	1.5528	2.2473		1.0956	1.0946
H17	4.2386	4.6701	4.8520	4.7119	2.7287	2.6538	2.7201	2.2694	2.9778	2.4930	3.0922	3.8136	3.8632	2.2667	2.9684	1.0956		1.7747
H18	4.7219	4.8732	5.6012	5.0229	3.4632	3.5998	3.8097	2.2068	2.4919	3.0716	2.7548	2.9509	3.8143	2.2119	2.4492	1.0946	1.7747

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.478	C1	C5	H7	109.627
C1	C5	C14	113.460	H2	C1	H3	107.668
H2	C1	H4	107.441	H2	C1	C5	111.080
H3	C1	H4	107.534	H3	C1	C5	111.468
H4	C1	C5	111.448	C5	C14	C11	114.691
C5	C14	H15	108.975	C5	C14	C16	114.097
H6	C5	H7	105.946	H6	C5	C14	108.692
H7	C5	C14	109.360	C8	C11	H12	112.184
C8	C11	H13	117.227	C8	C11	C14	89.237
C8	C16	C14	89.309	C8	C16	H17	117.361
C8	C16	H18	112.201	H9	C8	H10	108.060
H9	C8	C11	117.272	H9	C8	C16	117.306
H10	C8	C11	112.245	H10	C8	C16	112.225
C11	C8	C16	88.857	C11	C14	H15	114.794
C11	C14	C16	88.351	H12	C11	H13	108.104
H12	C11	C14	112.189	H13	C11	C14	117.052
C14	C16	H17	116.664	C14	C16	H18	112.176
H15	C14	C16	114.901	H17	C16	H18	108.255

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.388
2	H	0.126
3	H	0.126
4	H	0.128
5	C	-0.228
6	H	0.121
7	H	0.115
8	C	-0.249
9	H	0.120
10	H	0.127
11	C	-0.238
12	H	0.124
13	H	0.117
14	C	-0.108
15	H	0.108
16	C	-0.241
17	H	0.116
18	H	0.123

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

	x	y	z	Total
	0.005	-0.026	0.033	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.741	-0.258	-0.477
y	-0.258	-39.761	0.009
z	-0.477	0.009	-38.833

Traceless
	x	y	z
x	-0.444	-0.258	-0.477
y	-0.258	-0.474	0.009
z	-0.477	0.009	0.918

Polar
3z²-r²	1.836
x²-y²	0.020
xy	-0.258
xz	-0.477
yz	0.009

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>	193.600
(<r²>)^1/2	13.914

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)