CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-234.535126
Energy at 298.15K	-234.548504
Nuclear repulsion energy	250.666763

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3019	31.48
2	A	3074	3017	34.44
3	A	3059	3002	27.90
4	A	3057	3000	2.64
5	A	3051	2994	15.00
6	A	3011	2955	22.29
7	A	3004	2948	32.93
8	A	2997	2941	6.47
9	A	2994	2938	61.22
10	A	2981	2925	39.05
11	A	2979	2923	9.48
12	A	2953	2898	14.73
13	A	1451	1424	6.13
14	A	1448	1421	6.80
15	A	1441	1414	6.94
16	A	1425	1398	4.17
17	A	1420	1393	1.63
18	A	1409	1382	4.61
19	A	1359	1334	6.42
20	A	1348	1323	4.20
21	A	1288	1264	3.15
22	A	1255	1231	0.05
23	A	1242	1219	4.05
24	A	1233	1210	1.39
25	A	1215	1192	0.11
26	A	1203	1180	0.10
27	A	1201	1178	0.24
28	A	1152	1131	0.83
29	A	1148	1126	0.97
30	A	1099	1079	1.98
31	A	1082	1062	0.19
32	A	1036	1016	0.36
33	A	983	965	0.64
34	A	969	951	3.36
35	A	960	942	2.57
36	A	931	914	2.32
37	A	914	897	0.85
38	A	852	836	1.73
39	A	811	796	0.70
40	A	753	739	1.40
41	A	740	726	2.28
42	A	641	629	5.59
43	A	413	405	0.28
44	A	357	350	0.23
45	A	247	243	0.08
46	A	216	212	0.04
47	A	154	151	0.01
48	A	114	112	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35870.7 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 35199.9 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 LSDA/6-31G**

A	B	C
0.23857	0.08058	0.07169

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.353	0.259	-0.058
H2	2.721	0.096	0.970
H3	3.181	0.033	-0.750
H4	2.124	1.335	-0.154
C5	1.129	-0.581	-0.334
H6	1.371	-1.657	-0.237
H7	0.801	-0.439	-1.384
C8	-1.739	0.343	-0.562
H9	-2.787	0.676	-0.493
H10	-1.467	0.293	-1.629
C11	-0.686	1.101	0.259
H12	-1.126	1.574	1.152
H13	-0.065	1.854	-0.260
C14	-0.021	-0.249	0.588
H15	0.303	-0.385	1.637
C16	-1.338	-0.936	0.187
H17	-1.255	-1.874	-0.391
H18	-1.989	-1.119	1.058

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1041	1.1019	1.1046	1.5102	2.1605	2.1579	4.1240	5.1754	4.1313	3.1698	3.9115	2.9041	2.5130	2.7377	3.8879	4.2049	4.6906
H2	1.1041		1.7815	1.7768	2.1665	2.5202	3.0848	4.7224	5.7286	4.9336	3.6232	4.1255	3.5170	2.7907	2.5548	4.2611	4.6415	4.8653
H3	1.1019	1.7815		1.7797	2.1815	2.5285	2.5077	4.9328	6.0074	4.7374	4.1363	4.9538	3.7537	3.4816	3.7626	4.7154	4.8414	5.5965
H4	1.1046	1.7768	1.7797		2.1668	3.0867	2.5326	4.0094	4.9667	4.0202	2.8501	3.5110	2.2525	2.7686	3.0801	4.1551	4.6664	4.9409
C5	1.5102	2.1665	2.1815	2.1668		1.1071	1.1092	3.0216	4.1157	3.0303	2.5445	3.4551	2.7128	1.5108	2.1465	2.5463	2.7127	3.4568
H6	2.1605	2.5202	2.5285	3.0867	1.1071		1.7674	3.7116	4.7745	3.7145	3.4761	4.3131	3.7931	2.1447	2.5044	2.8351	2.6396	3.6409
H7	2.1579	3.0848	2.5077	2.5326	1.1092	1.7674		2.7816	3.8612	2.3959	2.6983	3.7680	2.6964	2.1444	3.0625	2.6996	2.6963	3.7692
C8	4.1240	4.7224	4.9328	4.0094	3.0216	3.7116	2.7816		1.1018	1.1029	1.5350	2.1977	2.2749	2.1496	3.0874	1.5352	2.2752	2.1960
H9	5.1754	5.7286	6.0074	4.9667	4.1157	4.7745	3.8612	1.1018		1.7833	2.2712	2.5043	2.9746	3.1098	3.8996	2.2716	2.9763	2.5026
H10	4.1313	4.9336	4.7374	4.0202	3.0303	3.7145	2.3959	1.1029	1.7833		2.1972	3.0816	2.5052	2.7018	3.7767	2.1970	2.5049	3.0804
C11	3.1698	3.6232	4.1363	2.8501	2.5445	3.4761	2.6983	1.5350	2.2712	2.1972		1.1028	1.1050	1.5406	2.2553	2.1404	3.0977	2.6955
H12	3.9115	4.1255	4.9538	3.5110	3.4551	4.3131	3.7680	2.1977	2.5043	3.0816	1.1028		1.7885	2.2053	2.4724	2.6980	3.7797	2.8296
H13	2.9041	3.5170	3.7537	2.2525	2.7128	3.7931	2.6964	2.2749	2.9746	2.5052	1.1050	1.7885		2.2679	2.9576	3.0991	3.9151	3.7784
C14	2.5130	2.7907	3.4816	2.7686	1.5108	2.1447	2.1444	2.1496	3.1098	2.7018	1.5406	2.2053	2.2679		1.1069	1.5382	2.2624	2.2021
H15	2.7377	2.5548	3.7626	3.0801	2.1465	2.5044	3.0625	3.0874	3.8996	3.7767	2.2553	2.4724	2.9576	1.1069		2.2582	2.9592	2.4751
C16	3.8879	4.2611	4.7154	4.1551	2.5463	2.8351	2.6996	1.5352	2.2716	2.1970	2.1404	2.6980	3.0991	1.5382	2.2582		1.1043	1.1028
H17	4.2049	4.6415	4.8414	4.6664	2.7127	2.6396	2.6963	2.2752	2.9763	2.5049	3.0977	3.7797	3.9151	2.2624	2.9592	1.1043		1.7910
H18	4.6906	4.8653	5.5965	4.9409	3.4568	3.6409	3.7692	2.1960	2.5026	3.0804	2.6955	2.8296	3.7784	2.2021	2.4751	1.1028	1.7910

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.320	C1	C5	H7	109.995
C1	C5	C14	112.573	H2	C1	H3	107.718
H2	C1	H4	107.108	H2	C1	C5	110.977
H3	C1	H4	107.518	H3	C1	C5	112.319
H4	C1	C5	110.971	C5	C14	C11	112.994
C5	C14	H15	109.189	C5	C14	C16	113.253
H6	C5	H7	105.772	H6	C5	C14	109.042
H7	C5	C14	108.900	C8	C11	H12	111.803
C8	C11	H13	118.101	C8	C11	C14	88.682
C8	C16	C14	88.762	C8	C16	H17	118.156
C8	C16	H18	111.655	H9	C8	H10	107.967
H9	C8	C11	117.998	H9	C8	C16	118.024
H10	C8	C11	111.754	H10	C8	C16	111.726
C11	C8	C16	88.397	C11	C14	H15	115.859
C11	C14	C16	88.085	H12	C11	H13	108.210
H12	C11	C14	112.014	H13	C11	C14	117.058
C14	C16	H17	116.820	C14	C16	H18	111.928
H15	C14	C16	116.287	H17	C16	H18	108.479

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.423
2	H	0.137
3	H	0.137
4	H	0.135
5	C	-0.240
6	H	0.127
7	H	0.119
8	C	-0.262
9	H	0.126
10	H	0.133
11	C	-0.249
12	H	0.129
13	H	0.119
14	C	-0.088
15	H	0.106
16	C	-0.254
17	H	0.120
18	H	0.128

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

	x	y	z	Total
	-0.011	-0.022	0.036	0.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.720	-0.297	-0.506
y	-0.297	-40.011	0.040
z	-0.506	0.040	-39.150

Traceless
	x	y	z
x	-0.139	-0.297	-0.506
y	-0.297	-0.576	0.040
z	-0.506	0.040	0.715

Polar
3z²-r²	1.431
x²-y²	0.291
xy	-0.297
xz	-0.506
yz	0.040

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

	x	y	z
x	10.605	-0.038	-0.071
y	-0.038	9.027	0.043
z	-0.071	0.043	8.666

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: LSDA/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: LSDA/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)