CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-235.808625
Energy at 298.15K	-235.822120
Nuclear repulsion energy	248.647604

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3002	75.72
2	A	3142	2991	36.88
3	A	3138	2987	42.18
4	A	3136	2984	6.81
5	A	3128	2977	14.54
6	A	3095	2946	19.95
7	A	3088	2939	65.84
8	A	3081	2933	27.97
9	A	3078	2930	71.82
10	A	3065	2917	25.81
11	A	3060	2912	26.17
12	A	3043	2896	26.35
13	A	1521	1447	3.27
14	A	1512	1439	6.85
15	A	1507	1434	8.93
16	A	1494	1422	0.96
17	A	1489	1417	2.30
18	A	1482	1410	3.53
19	A	1419	1351	6.99
20	A	1402	1334	0.34
21	A	1346	1281	4.37
22	A	1310	1247	0.19
23	A	1296	1234	3.32
24	A	1288	1226	1.25
25	A	1267	1206	0.03
26	A	1263	1202	0.00
27	A	1250	1190	0.06
28	A	1201	1143	0.95
29	A	1193	1136	0.07
30	A	1141	1086	0.98
31	A	1096	1043	0.12
32	A	1041	991	0.05
33	A	1014	965	0.61
34	A	1002	953	3.55
35	A	977	930	0.76
36	A	952	906	2.15
37	A	938	893	1.26
38	A	869	827	0.77
39	A	823	783	0.39
40	A	777	739	0.31
41	A	761	724	1.89
42	A	676	643	3.65
43	A	421	401	0.11
44	A	363	346	0.12
45	A	247	235	0.05
46	A	211	201	0.02
47	A	134	128	0.01
48	A	111	106	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36999.5 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 35216.1 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 mPW1PW91/6-31+G**

A	B	C
0.24171	0.07746	0.06868

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.411	0.264	-0.044
H2	2.756	0.103	0.982
H3	3.233	0.003	-0.716
H4	2.215	1.334	-0.162
C5	1.166	-0.566	-0.339
H6	1.400	-1.632	-0.225
H7	0.872	-0.431	-1.389
C8	-1.821	0.320	-0.518
H9	-2.858	0.620	-0.343
H10	-1.653	0.289	-1.597
C11	-0.722	1.113	0.223
H12	-1.106	1.615	1.115
H13	-0.151	1.842	-0.360
C14	-0.015	-0.226	0.563
H15	0.294	-0.333	1.610
C16	-1.327	-0.962	0.188
H17	-1.225	-1.865	-0.422
H18	-1.928	-1.206	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		1.0947	1.0936	1.0943	1.5250	2.1555	2.1583	4.2589	5.2889	4.3509	3.2566	3.9420	3.0255	2.5478	2.7520	3.9403	4.2301	4.7147
H2	1.0947		1.7669	1.7654	2.1730	2.5103	3.0749	4.8213	5.7907	5.1116	3.6998	4.1494	3.6435	2.8212	2.5778	4.2930	4.6573	4.8645
H3	1.0936	1.7669		1.7649	2.1775	2.5049	2.4937	5.0687	6.1336	4.9740	4.2140	4.9783	3.8683	3.4984	3.7635	4.7482	4.8432	5.5940
H4	1.0943	1.7654	1.7649		2.1778	3.0763	2.5346	4.1770	5.1260	4.2566	2.9702	3.5694	2.4281	2.8164	3.0999	4.2355	4.7050	5.0137
C5	1.5250	2.1730	2.1775	2.1778		1.0974	1.0982	3.1209	4.1945	3.2033	2.5882	3.4692	2.7448	1.5241	2.1478	2.5784	2.7222	3.4591
H6	2.1555	2.5103	2.5049	3.0763	1.0974		1.7543	3.7785	4.8183	3.8601	3.4986	4.3153	3.8073	2.1444	2.5051	2.8386	2.6434	3.5964
H7	2.1583	3.0749	2.4937	2.5346	1.0982	1.7543		2.9286	4.0133	2.6341	2.7427	3.7907	2.6967	2.1534	3.0552	2.7575	2.7184	3.8053
C8	4.2589	4.8213	5.0687	4.1770	3.1209	3.7785	2.9286		1.0928	1.0931	1.5450	2.2035	2.2655	2.1749	3.0700	1.5450	2.2671	2.2038
H9	5.2889	5.7907	6.1336	5.1260	4.1945	4.8183	4.0133	1.0928		1.7700	2.2642	2.4872	2.9701	3.1015	3.8278	2.2645	2.9741	2.4881
H10	4.3509	5.1116	4.9740	4.2566	3.2033	3.8601	2.6341	1.0931	1.7700		2.2050	3.0687	2.4903	2.7599	3.8029	2.2046	2.4910	3.0687
C11	3.2566	3.6998	4.2140	2.9702	2.5882	3.4986	2.7427	1.5450	2.2642	2.2050		1.0934	1.0943	1.5523	2.2461	2.1619	3.0886	2.7480
H12	3.9420	4.1494	4.9783	3.5694	3.4692	4.3153	3.7907	2.2035	2.4872	3.0687	1.0934		1.7721	2.2109	2.4496	2.7478	3.8065	2.9397
H13	3.0255	3.6435	3.8683	2.4281	2.7448	3.8073	2.6967	2.2655	2.9701	2.4903	1.0943	1.7721		2.2693	2.9681	3.0899	3.8604	3.8073
C14	2.5478	2.8212	3.4984	2.8164	1.5241	2.1444	2.1534	2.1749	3.1015	2.7599	1.5523	2.2109	2.2693		1.0964	1.5501	2.2627	2.2088
H15	2.7520	2.5778	3.7635	3.0999	2.1478	2.5051	3.0552	3.0700	3.8278	3.8029	2.2461	2.4496	2.9681	1.0964		2.2451	2.9630	2.4482
C16	3.9403	4.2930	4.7482	4.2355	2.5784	2.8386	2.7575	1.5450	2.2645	2.2046	2.1619	2.7478	3.0899	1.5501	2.2451		1.0946	1.0935
H17	4.2301	4.6573	4.8432	4.7050	2.7222	2.6434	2.7184	2.2671	2.9741	2.4910	3.0886	3.8065	3.8604	2.2627	2.9630	1.0946		1.7742
H18	4.7147	4.8645	5.5940	5.0137	3.4591	3.5964	3.8053	2.2038	2.4881	3.0687	2.7480	2.9397	3.8073	2.2088	2.4482	1.0935	1.7742

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.482	C1	C5	H7	109.658
C1	C5	C14	113.360	H2	C1	H3	107.690
H2	C1	H4	107.504	H2	C1	C5	111.021
H3	C1	H4	107.548	H3	C1	C5	111.451
H4	C1	C5	111.432	C5	C14	C11	114.555
C5	C14	H15	109.001	C5	C14	C16	114.006
H6	C5	H7	106.070	H6	C5	C14	108.675
H7	C5	C14	109.333	C8	C11	H12	112.130
C8	C11	H13	117.239	C8	C11	C14	89.205
C8	C16	C14	89.285	C8	C16	H17	117.364
C8	C16	H18	112.155	H9	C8	H10	108.135
H9	C8	C11	117.237	H9	C8	C16	117.266
H10	C8	C11	112.268	H10	C8	C16	112.239
C11	C8	C16	88.797	C11	C14	H15	114.904
C11	C14	C16	88.348	H12	C11	H13	108.190
H12	C11	C14	112.203	H13	C11	C14	117.001
C14	C16	H17	116.588	C14	C16	H18	112.185
H15	C14	C16	114.985	H17	C16	H18	108.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.603
2	H	0.163
3	H	0.166
4	H	0.161
5	C	-0.347
6	H	0.162
7	H	0.157
8	C	-0.330
9	H	0.159
10	H	0.164
11	C	-0.435
12	H	0.162
13	H	0.154
14	C	0.201
15	H	0.149
16	C	-0.400
17	H	0.156
18	H	0.162

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

	x	y	z	Total
	0.011	-0.039	0.047	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.599	-0.339	-0.587
y	-0.339	-40.635	-0.026
z	-0.587	-0.026	-39.522

Traceless
	x	y	z
x	-0.521	-0.339	-0.587
y	-0.339	-0.574	-0.026
z	-0.587	-0.026	1.095

Polar
3z²-r²	2.190
x²-y²	0.036
xy	-0.339
xz	-0.587
yz	-0.026

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>	193.450
(<r²>)^1/2	13.909

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)