CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-235.934510
Energy at 298.15K	-235.947906
HF Energy	-235.934510
Nuclear repulsion energy	247.904336

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	2992	82.73
2	A	3091	2975	12.38
3	A	3088	2973	32.89
4	A	3085	2969	52.43
5	A	3081	2965	7.71
6	A	3059	2945	21.46
7	A	3048	2934	42.47
8	A	3044	2930	91.74
9	A	3038	2924	30.79
10	A	3025	2912	28.48
11	A	3022	2909	8.10
12	A	3003	2891	21.13
13	A	1512	1455	2.75
14	A	1507	1450	4.54
15	A	1501	1445	6.38
16	A	1490	1434	0.57
17	A	1486	1431	1.34
18	A	1480	1424	2.79
19	A	1414	1361	3.92
20	A	1390	1338	0.27
21	A	1346	1296	5.00
22	A	1308	1259	0.44
23	A	1284	1236	1.92
24	A	1278	1230	0.57
25	A	1269	1222	0.05
26	A	1256	1209	0.00
27	A	1244	1198	0.06
28	A	1195	1150	0.78
29	A	1188	1143	0.02
30	A	1137	1094	0.67
31	A	1076	1036	0.08
32	A	1024	986	0.10
33	A	1000	963	0.18
34	A	991	954	2.69
35	A	951	916	0.28
36	A	929	894	1.33
37	A	919	884	1.00
38	A	855	823	0.46
39	A	811	781	0.56
40	A	768	740	0.09
41	A	753	725	1.41
42	A	683	658	2.35
43	A	418	402	0.08
44	A	362	348	0.07
45	A	244	235	0.03
46	A	209	201	0.02
47	A	125	120	0.01
48	A	85	82	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36588.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 35220.2 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/Def2TZVPP

A	B	C
0.24332	0.07647	0.06750

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.428	0.266	-0.040
H2	2.763	0.107	0.987
H3	3.253	-0.001	-0.702
H4	2.239	1.333	-0.164
C5	1.178	-0.561	-0.341
H6	1.411	-1.624	-0.223
H7	0.893	-0.431	-1.391
C8	-1.854	0.317	-0.494
H9	-2.882	0.608	-0.279
H10	-1.729	0.294	-1.575
C11	-0.727	1.117	0.208
H12	-1.089	1.632	1.098
H13	-0.173	1.836	-0.396
C14	-0.011	-0.222	0.555
H15	0.296	-0.324	1.599
C16	-1.322	-0.972	0.183
H17	-1.218	-1.861	-0.440
H18	-1.907	-1.239	1.063

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0921	1.0911	1.0912	1.5290	2.1535	2.1595	4.3062	5.3266	4.4314	3.2776	3.9412	3.0589	2.5577	2.7533	3.9553	4.2396	4.7194
H2	1.0921		1.7625	1.7612	2.1737	2.5079	3.0723	4.8532	5.8071	5.1748	3.7161	4.1444	3.6770	2.8269	2.5781	4.3012	4.6647	4.8609
H3	1.0911	1.7625		1.7603	2.1798	2.5010	2.4953	5.1213	6.1799	5.0665	4.2336	4.9763	3.8995	3.5051	3.7611	4.7602	4.8493	5.5925
H4	1.0912	1.7612	1.7603		2.1790	3.0715	2.5352	4.2304	5.1738	4.3380	2.9976	3.5722	2.4747	2.8285	3.1032	4.2564	4.7150	5.0311
C5	1.5290	2.1737	2.1798	2.1790		1.0944	1.0951	3.1601	4.2253	3.2716	2.5977	3.4669	2.7524	1.5272	2.1447	2.5870	2.7271	3.4564
H6	2.1535	2.5079	2.5010	3.0715	1.0944		1.7481	3.8084	4.8393	3.9203	3.5034	4.3125	3.8097	2.1436	2.5013	2.8396	2.6486	3.5799
H7	2.1595	3.0723	2.4953	2.5352	1.0951	1.7481		2.9852	4.0703	2.7268	2.7527	3.7916	2.6953	2.1559	3.0509	2.7709	2.7214	3.8100
C8	4.3062	4.8532	5.1213	4.2304	3.1601	3.8084	2.9852		1.0897	1.0892	1.5496	2.2011	2.2682	2.1878	3.0681	1.5495	2.2701	2.2013
H9	5.3266	5.8071	6.1799	5.1738	4.2253	4.8393	4.0703	1.0897		1.7629	2.2672	2.4817	2.9774	3.1029	3.8076	2.2674	2.9822	2.4823
H10	4.4314	5.1748	5.0665	4.3380	3.2716	3.9203	2.7268	1.0892	1.7629		2.2046	3.0568	2.4883	2.7850	3.8158	2.2042	2.4891	3.0564
C11	3.2776	3.7161	4.2336	2.9976	2.5977	3.5034	2.7527	1.5496	2.2672	2.2046		1.0898	1.0909	1.5578	2.2492	2.1718	3.0873	2.7698
H12	3.9412	4.1444	4.9763	3.5722	3.4669	4.3125	3.7916	2.2011	2.4817	3.0568	1.0898		1.7648	2.2120	2.4481	2.7690	3.8187	2.9845
H13	3.0589	3.6770	3.8995	2.4747	2.7524	3.8097	2.6953	2.2682	2.9774	2.4883	1.0909	1.7648		2.2734	2.9777	3.0889	3.8428	3.8201
C14	2.5577	2.8269	3.5051	2.8285	1.5272	2.1436	2.1559	2.1878	3.1029	2.7850	1.5578	2.2120	2.2734		1.0931	1.5554	2.2658	2.2104
H15	2.7533	2.5781	3.7611	3.1032	2.1447	2.5013	3.0509	3.0681	3.8076	3.8158	2.2492	2.4481	2.9777	1.0931		2.2461	2.9692	2.4452
C16	3.9553	4.3012	4.7602	4.2564	2.5870	2.8396	2.7709	1.5495	2.2674	2.2042	2.1718	2.7690	3.0889	1.5554	2.2461		1.0914	1.0899
H17	4.2396	4.6647	4.8493	4.7150	2.7271	2.6486	2.7214	2.2701	2.9822	2.4891	3.0873	3.8187	3.8428	2.2658	2.9692	1.0914		1.7673
H18	4.7194	4.8609	5.5925	5.0311	3.4564	3.5799	3.8100	2.2013	2.4823	3.0564	2.7698	2.9845	3.8201	2.2104	2.4452	1.0899	1.7673

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.226	C1	C5	H7	109.658
C1	C5	C14	113.633	H2	C1	H3	107.667
H2	C1	H4	107.540	H2	C1	C5	110.963
H3	C1	H4	107.532	H3	C1	C5	111.510
H4	C1	C5	111.434	C5	C14	C11	114.711
C5	C14	H15	108.738	C5	C14	C16	114.120
H6	C5	H7	105.952	H6	C5	C14	108.579
H7	C5	C14	109.502	C8	C11	H12	111.830
C8	C11	H13	117.354	C8	C11	C14	89.507
C8	C16	C14	89.600	C8	C16	H17	117.493
C8	C16	H18	111.846	H9	C8	H10	108.010
H9	C8	C11	117.343	H9	C8	C16	117.375
H10	C8	C11	112.148	H10	C8	C16	112.123
C11	C8	C16	88.980	C11	C14	H15	114.960
C11	C14	C16	88.473	H12	C11	H13	108.046
H12	C11	C14	112.116	H13	C11	C14	117.159
C14	C16	H17	116.659	C14	C16	H18	112.154
H15	C14	C16	114.885	H17	C16	H18	108.232

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.255
2	H	0.072
3	H	0.081
4	H	0.074
5	C	-0.125
6	H	0.054
7	H	0.055
8	C	-0.139
9	H	0.066
10	H	0.062
11	C	-0.153
12	H	0.064
13	H	0.064
14	C	0.058
15	H	0.047
16	C	-0.154
17	H	0.064
18	H	0.064

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

	x	y	z	Total
	0.023	-0.049	0.046	0.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.170	-0.359	-0.560
y	-0.359	-41.073	-0.034
z	-0.560	-0.034	-39.889

Traceless
	x	y	z
x	-0.689	-0.359	-0.560
y	-0.359	-0.544	-0.034
z	-0.560	-0.034	1.233

Polar
3z²-r²	2.465
x²-y²	-0.096
xy	-0.359
xz	-0.560
yz	-0.034

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

	x	y	z
x	11.904	0.073	0.108
y	0.073	10.264	0.026
z	0.108	0.026	9.500

<r²> (average value of r²) Å²

<r²>	195.672
(<r²>)^1/2	13.988

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)