CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-235.626456
Energy at 298.15K	-235.639761
Nuclear repulsion energy	242.889173

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3030	104.81
2	A	3035	3012	36.11
3	A	3033	3010	41.41
4	A	3030	3007	52.27
5	A	3028	3005	17.30
6	A	2992	2970	41.29
7	A	2982	2960	22.56
8	A	2977	2954	73.17
9	A	2969	2947	40.02
10	A	2961	2938	31.08
11	A	2947	2925	10.28
12	A	2932	2910	29.92
13	A	1515	1503	4.16
14	A	1509	1497	2.64
15	A	1507	1496	3.99
16	A	1497	1485	1.51
17	A	1493	1481	0.97
18	A	1484	1473	1.02
19	A	1419	1408	2.38
20	A	1362	1352	1.17
21	A	1338	1328	8.04
22	A	1294	1284	0.97
23	A	1269	1260	0.04
24	A	1259	1250	0.71
25	A	1257	1248	0.22
26	A	1239	1229	0.47
27	A	1224	1215	0.21
28	A	1186	1177	0.70
29	A	1181	1172	0.17
30	A	1120	1112	1.00
31	A	1073	1065	0.34
32	A	1005	998	2.00
33	A	986	979	0.01
34	A	966	958	1.86
35	A	915	908	0.78
36	A	908	901	1.08
37	A	899	892	2.84
38	A	863	856	0.73
39	A	797	791	2.36
40	A	784	778	1.20
41	A	735	730	0.66
42	A	615	610	1.64
43	A	399	396	0.25
44	A	392	389	0.01
45	A	242	240	0.01
46	A	199	198	0.04
47	A	119	118	0.03
48	A	100	100	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36043.3 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 35769.4 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 BLYP/6-31G

A	B	C
0.25791	0.07077	0.06088

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.503	0.338	0.076
H2	2.685	0.362	1.165
H3	3.439	0.017	-0.415
H4	2.289	1.371	-0.251
C5	1.330	-0.614	-0.272
H6	1.587	-1.646	0.040
H7	1.194	-0.647	-1.372
C8	-2.106	0.334	-0.048
H9	-2.652	0.540	0.888
H10	-2.800	0.468	-0.893
C11	-0.734	1.105	-0.116
H12	-0.633	2.012	0.501
H13	-0.451	1.353	-1.155
C14	-0.004	-0.206	0.384
H15	0.122	-0.170	1.483
C16	-1.307	-1.021	0.017
H17	-1.219	-1.497	-0.976
H18	-1.650	-1.780	0.739

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1050	1.1038	1.1045	1.5505	2.1851	2.1863	4.6111	5.2232	5.3923	3.3331	3.5807	3.3580	2.5841	2.8125	4.0461	4.2811	4.7089
H2	1.1050		1.7845	1.7835	2.2034	2.5499	3.1110	4.9422	5.3473	5.8590	3.7265	3.7646	4.0251	2.8570	2.6366	4.3782	4.8250	4.8537
H3	1.1038	1.7845		1.7836	2.2064	2.5303	2.5295	5.5662	6.2509	6.2731	4.3232	4.6258	4.1795	3.5414	3.8261	4.8776	4.9300	5.5189
H4	1.1045	1.7835	1.7836		2.2044	3.1107	2.5549	4.5202	5.1386	5.2077	3.0380	3.0846	2.8856	2.8545	3.1747	4.3274	4.5887	5.1401
C5	1.5505	2.2034	2.2064	2.2044		1.1085	1.1084	3.5710	4.3048	4.3136	2.6907	3.3682	2.7965	1.5410	2.1763	2.6836	2.7876	3.3555
H6	2.1851	2.5499	2.5303	3.1107	1.1085		1.7734	4.1912	4.8442	4.9581	3.6030	4.3036	3.8181	2.1727	2.5308	2.9608	2.9879	3.3143
H7	2.1863	3.1110	2.5295	2.5549	1.1084	1.7734		3.6884	4.6158	4.1737	2.8923	3.7304	2.5993	2.1706	3.0866	2.8848	2.5885	3.7182
C8	4.6111	4.9422	5.5662	4.5202	3.5710	4.1912	3.6884		1.1028	1.1015	1.5751	2.2995	2.2364	2.2132	2.7504	1.5749	2.2365	2.3013
H9	5.2232	5.3473	6.2509	5.1386	4.3048	4.8442	4.6158	1.1028		1.7883	2.2376	2.5292	3.1109	2.7973	2.9252	2.2373	3.1106	2.5309
H10	5.3923	5.8590	6.2731	5.2077	4.3136	4.9581	4.1737	1.1015	1.7883		2.2966	3.0037	2.5230	3.1469	3.8200	2.2967	2.5236	3.0066
C11	3.3331	3.7265	4.3232	3.0380	2.6907	3.6030	2.8923	1.5751	2.2376	2.2966		1.1017	1.1044	1.5827	2.2182	2.2066	2.7833	3.1454
H12	3.5807	3.7646	4.6258	3.0846	3.3682	4.3036	3.7304	2.2995	2.5292	3.0037	1.1017		1.7911	2.3091	2.5099	3.1453	3.8524	3.9332
H13	3.3580	4.0251	4.1795	2.8856	2.7965	3.8181	2.5993	2.2364	3.1109	2.5230	1.1044	1.7911		2.2363	3.1000	2.7828	2.9576	3.8521
C14	2.5841	2.8570	3.5414	2.8545	1.5410	2.1727	2.1706	2.2132	2.7973	3.1469	1.5827	2.3091	2.2363		1.1070	1.5805	2.2343	2.3045
H15	2.8125	2.6366	3.8261	3.1747	2.1763	2.5308	3.0866	2.7504	2.9252	3.8200	2.2182	2.5099	3.1000	1.1070		2.2178	3.0994	2.5067
C16	4.0461	4.3782	4.8776	4.3274	2.6836	2.9608	2.8848	1.5749	2.2373	2.2967	2.2066	3.1453	2.7828	1.5805	2.2178		1.1041	1.1020
H17	4.2811	4.8250	4.9300	4.5887	2.7876	2.9879	2.5885	2.2365	3.1106	2.5236	2.7833	3.8524	2.9576	2.2343	3.0994	1.1041		1.7908
H18	4.7089	4.8537	5.5189	5.1401	3.3555	3.3143	3.7182	2.3013	2.5309	3.0066	3.1454	3.9332	3.8521	2.3045	2.5067	1.1020	1.7908

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.407	C1	C5	H7	109.499
C1	C5	C14	113.412	H2	C1	H3	107.777
H2	C1	H4	107.642	H2	C1	C5	111.036
H3	C1	H4	107.732	H3	C1	C5	111.341
H4	C1	C5	111.142	C5	C14	C11	118.935
C5	C14	H15	109.449	C5	C14	C16	118.567
H6	C5	H7	106.253	H6	C5	C14	109.090
H7	C5	C14	108.929	C8	C11	H12	117.322
C8	C11	H13	111.958	C8	C11	C14	88.992
C8	C16	C14	89.080	C8	C16	H17	111.996
C8	C16	H18	117.470	H9	C8	H10	108.445
H9	C8	C11	112.151	H9	C8	C16	112.140
H10	C8	C11	117.087	H10	C8	C16	117.112
C11	C8	C16	88.939	C11	C14	H15	109.852
C11	C14	C16	88.469	H12	C11	H13	108.558
H12	C11	C14	117.551	H13	C11	C14	111.419
C14	C16	H17	111.430	C14	C16	H18	117.313
H15	C14	C16	109.971	H17	C16	H18	108.529

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.368
2	H	0.116
3	H	0.114
4	H	0.122
5	C	-0.206
6	H	0.106
7	H	0.101
8	C	-0.225
9	H	0.113
10	H	0.106
11	C	-0.222
12	H	0.106
13	H	0.109
14	C	-0.054
15	H	0.093
16	C	-0.226
17	H	0.109
18	H	0.105

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

	x	y	z	Total
	0.055	-0.021	0.047	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.655	-0.142	-0.153
y	-0.142	-40.465	-0.012
z	-0.153	-0.012	-39.374

Traceless
	x	y	z
x	-0.736	-0.142	-0.153
y	-0.142	-0.451	-0.012
z	-0.153	-0.012	1.186

Polar
3z²-r²	2.373
x²-y²	-0.190
xy	-0.142
xz	-0.153
yz	-0.012

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>	207.547
(<r²>)^1/2	14.406

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)