CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-235.923301
Energy at 298.15K	-235.936721
HF Energy	-235.923301
Nuclear repulsion energy	247.670668

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	3002	85.19
2	A	3092	2985	14.83
3	A	3089	2982	33.91
4	A	3086	2980	53.70
5	A	3082	2976	7.99
6	A	3059	2954	21.15
7	A	3049	2944	48.29
8	A	3045	2939	94.45
9	A	3040	2935	25.05
10	A	3026	2921	32.70
11	A	3025	2920	4.03
12	A	3005	2901	21.96
13	A	1515	1462	3.00
14	A	1509	1457	5.14
15	A	1503	1451	7.05
16	A	1492	1441	0.62
17	A	1488	1436	1.31
18	A	1482	1430	3.11
19	A	1416	1367	4.63
20	A	1392	1344	0.22
21	A	1348	1301	4.87
22	A	1310	1264	0.29
23	A	1285	1241	2.66
24	A	1279	1235	0.99
25	A	1269	1225	0.03
26	A	1257	1213	0.00
27	A	1246	1203	0.06
28	A	1196	1154	0.88
29	A	1188	1147	0.01
30	A	1137	1098	0.73
31	A	1075	1037	0.12
32	A	1026	991	0.20
33	A	1002	967	0.34
34	A	991	957	2.67
35	A	950	917	0.34
36	A	928	896	1.71
37	A	918	887	0.99
38	A	856	827	0.49
39	A	813	785	0.50
40	A	770	743	0.09
41	A	754	728	1.54
42	A	685	661	2.43
43	A	419	404	0.08
44	A	363	351	0.07
45	A	245	236	0.04
46	A	209	202	0.02
47	A	125	121	0.01
48	A	86	83	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36616.5 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 35349.5 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/TZVP

A	B	C
0.24273	0.07635	0.06740

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.331	0.308	-0.057
H2	2.685	0.214	0.971
H3	3.150	0.080	-0.738
H4	2.028	1.336	-0.226
C5	1.149	-0.655	-0.315
H6	1.492	-1.675	-0.125
H7	0.832	-0.558	-1.347
C8	-1.718	0.443	-0.537
H9	-2.701	0.872	-0.338
H10	-1.443	0.440	-1.589
C11	-0.596	1.067	0.292
H12	-0.986	1.531	1.193
H13	0.049	1.703	-0.302
C14	-0.055	-0.349	0.588
H15	0.175	-0.523	1.641
C16	-1.415	-0.914	0.113
H17	-1.368	-1.754	-0.586
H18	-2.089	-1.070	0.949

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0914	1.0890	1.0848	1.5466	2.1543	2.1587	4.0792	5.0708	4.0755	3.0439	3.7498	2.6862	2.5583	2.8681	3.9440	4.2674	4.7381
H2	1.0914		1.7757	1.7673	2.1837	2.4883	3.0658	4.6593	5.5813	4.8628	3.4575	3.9066	3.2848	2.8239	2.7009	4.3379	4.7662	4.9437
H3	1.0890	1.7757		1.7603	2.1736	2.4907	2.4804	4.8854	5.9176	4.6856	4.0085	4.7897	3.5278	3.4955	3.8570	4.7489	4.8781	5.6229
H4	1.0848	1.7673	1.7603		2.1785	3.0601	2.5050	3.8635	4.7530	3.8359	2.6885	3.3372	2.0149	2.8012	3.2216	4.1272	4.6053	4.9116
C5	1.5466	2.1837	2.1736	2.1785		1.0930	1.0832	3.0772	4.1408	3.0885	2.5252	3.4073	2.6021	1.5359	2.1894	2.6120	2.7590	3.5004
H6	2.1543	2.4883	2.4907	3.0601	1.0930		1.7817	3.8673	4.9100	3.9027	3.4716	4.2612	3.6779	2.1589	2.4867	3.0144	2.8976	3.7873
H7	2.1587	3.0658	2.4804	2.5050	1.0832	1.7817		2.8558	3.9419	2.4962	2.7135	3.7573	2.6110	2.1386	3.0593	2.7027	2.6165	3.7501
C8	4.0792	4.6593	4.8854	3.8635	3.0772	3.8673	2.8558		1.0908	1.0868	1.5280	2.1710	2.1825	2.1579	3.0427	1.5346	2.2245	2.1533
H9	5.0708	5.5813	5.9176	4.7530	4.1408	4.9100	3.9419	1.0908		1.8253	2.2054	2.3914	2.8724	3.0570	3.7587	2.2459	2.9545	2.4088
H10	4.0755	4.8628	4.6856	3.8359	3.0885	3.9027	2.4962	1.0868	1.8253		2.1561	3.0230	2.3406	2.6998	3.7387	2.1748	2.4131	3.0231
C11	3.0439	3.4575	4.0085	2.6885	2.5252	3.4716	2.7135	1.5280	2.2054	2.1561		1.0860	1.0831	1.5448	2.2231	2.1510	3.0530	2.6887
H12	3.7498	3.9066	4.7897	3.3372	3.4073	4.2612	3.7573	2.1710	2.3914	3.0230	1.0860		1.8260	2.1838	2.4016	2.7073	3.7548	2.8363
H13	2.6862	3.2848	3.5278	2.0149	2.6021	3.6779	2.6110	2.1825	2.8724	2.3406	1.0831	1.8260		2.2399	2.9577	3.0272	3.7465	3.7186
C14	2.5583	2.8239	3.4955	2.8012	1.5359	2.1589	2.1386	2.1579	3.0570	2.6998	1.5448	2.1838	2.2399		1.0917	1.5468	2.2519	2.1874
H15	2.8681	2.7009	3.8570	3.2216	2.1894	2.4867	3.0593	3.0427	3.7587	3.7387	2.2231	2.4016	2.9577	1.0917		2.2394	2.9751	2.4294
C16	3.9440	4.3379	4.7489	4.1272	2.6120	3.0144	2.7027	1.5346	2.2459	2.1748	2.1510	2.7073	3.0272	1.5468	2.2394		1.0933	1.0853
H17	4.2674	4.7662	4.8781	4.6053	2.7590	2.8976	2.6165	2.2245	2.9545	2.4131	3.0530	3.7548	3.7465	2.2519	2.9751	1.0933		1.8282
H18	4.7381	4.9437	5.6229	4.9116	3.5004	3.7873	3.7501	2.1533	2.4088	3.0231	2.6887	2.8363	3.7186	2.1874	2.4294	1.0853	1.8282

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.176	C1	C5	H7	109.066
C1	C5	C14	112.184	H2	C1	H3	109.049
H2	C1	H4	108.598	H2	C1	C5	110.557
H3	C1	H4	108.145	H3	C1	C5	109.902
H4	C1	C5	110.533	C5	C14	C11	110.107
C5	C14	H15	111.748	C5	C14	C16	115.838
H6	C5	H7	109.915	H6	C5	C14	109.255
H7	C5	C14	108.233	C8	C11	H12	111.180
C8	C11	H13	112.291	C8	C11	C14	89.216
C8	C16	C14	88.904	C8	C16	H17	114.631
C8	C16	H18	109.356	H9	C8	H10	113.898
H9	C8	C11	113.688	H9	C8	C16	116.607
H10	C8	C11	109.939	H10	C8	C16	110.966
C11	C8	C16	89.229	C11	C14	H15	113.851
C11	C14	C16	88.174	H12	C11	H13	114.670
H12	C11	C14	111.012	H13	C11	C14	115.824
C14	C16	H17	116.010	C14	C16	H18	111.204
H15	C14	C16	115.060	H17	C16	H18	114.107

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.353
2	H	0.108
3	H	0.122
4	H	0.109
5	C	-0.234
6	H	0.114
7	H	0.099
8	C	-0.247
9	H	0.128
10	H	0.113
11	C	-0.296
12	H	0.118
13	H	0.127
14	C	0.006
15	H	0.134
16	C	-0.290
17	H	0.126
18	H	0.117

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

	x	y	z	Total
	0.027	-0.048	0.048	0.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.149	-0.354	-0.576
y	-0.354	-41.098	-0.034
z	-0.576	-0.034	-39.939

Traceless
	x	y	z
x	-0.630	-0.354	-0.576
y	-0.354	-0.555	-0.034
z	-0.576	-0.034	1.185

Polar
3z²-r²	2.369
x²-y²	-0.050
xy	-0.354
xz	-0.576
yz	-0.034

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

	x	y	z
x	11.624	0.047	0.101
y	0.047	10.090	0.017
z	0.101	0.017	9.393

<r²> (average value of r²) Å²

<r²>	195.970
(<r²>)^1/2	13.999

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B3LYP/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)