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	hartrees
Energy at 0K	-594.716131
Energy at 298.15K	-594.726093
Nuclear repulsion energy	284.179856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3111	20.92
2	A	3171	3037	3.35
3	A	3142	3010	22.29
4	A	3133	3002	30.50
5	A	3122	2991	26.12
6	A	3091	2961	9.35
7	A	3056	2927	26.43
8	A	3053	2925	19.52
9	A	3048	2920	28.87
10	A	3021	2894	28.91
11	A	1737	1664	20.48
12	A	1535	1471	1.64
13	A	1524	1460	7.02
14	A	1519	1455	3.58
15	A	1498	1435	10.15
16	A	1473	1411	5.07
17	A	1441	1380	1.89
18	A	1347	1291	3.97
19	A	1336	1280	9.71
20	A	1301	1247	49.91
21	A	1283	1229	0.02
22	A	1194	1144	1.34
23	A	1098	1051	4.38
24	A	1078	1033	1.10
25	A	1063	1018	0.10
26	A	1024	981	11.59
27	A	1001	959	4.20
28	A	943	903	32.21
29	A	942	902	2.46
30	A	929	890	5.24
31	A	802	768	4.34
32	A	751	720	3.21
33	A	687	658	1.73
34	A	550	527	10.46
35	A	501	480	0.34
36	A	333	319	0.74
37	A	248	238	0.09
38	A	241	231	0.19
39	A	139	133	0.73
40	A	124	119	0.27
41	A	65	62	0.15
42	A	19	18	1.77

Atom	x (Å)	y (Å)	z (Å)
H1	3.890	-1.008	0.000
H2	2.159	-1.655	-0.000
C3	2.825	-0.796	0.000
H4	3.094	1.279	0.000
C5	2.375	0.458	0.000
H6	0.764	1.550	0.881
H7	0.764	1.550	-0.881
C8	0.942	0.918	-0.000
S9	-0.286	-0.448	-0.000
H10	-1.822	1.207	0.886
H11	-1.822	1.207	-0.887
C12	-1.821	0.563	-0.000
H13	-3.963	0.254	0.000
H14	-3.065	-0.991	-0.886
H15	-3.065	-0.991	0.887
C16	-3.048	-0.348	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8480	1.0864	2.4210	2.1083	4.1343	4.1343	3.5211	4.2134	6.1905	6.1908	5.9229	7.9543	7.0116	7.0114	6.9695
H2	1.8480		1.0866	3.0786	2.1237	3.6045	3.6044	2.8455	2.7264	4.9826	4.9827	4.5557	6.4131	5.3402	5.3401	5.3685
C3	1.0864	1.0866		2.0918	1.3322	3.2444	3.2444	2.5456	3.1300	5.1372	5.1375	4.8400	6.8688	5.9594	5.9591	5.8898
H4	2.4210	3.0786	2.0918		1.0911	2.5061	2.5061	2.1822	3.7957	4.9961	4.9966	4.9669	7.1316	6.6238	6.6235	6.3541
C5	2.1083	2.1237	1.3322	1.0911		2.1363	2.1363	1.5047	2.8110	4.3545	4.3549	4.1970	6.3416	5.6991	5.6988	5.4826
H6	4.1343	3.6045	3.2444	2.5061	2.1363		1.7622	1.0991	2.4231	2.6085	3.1515	2.9037	4.9801	4.9234	4.5949	4.3485
H7	4.1343	3.6044	3.2444	2.5061	2.1363	1.7622		1.0991	2.4231	3.1511	2.6091	2.9039	4.9804	4.5955	4.9235	4.3488
C8	3.5211	2.8455	2.5456	2.1822	1.5047	1.0991	1.0991		1.8367	2.9173	2.9176	2.7856	4.9501	4.5261	4.5259	4.1861
S9	4.2134	2.7264	3.1300	3.7957	2.8110	2.4231	2.4231	1.8367		2.4262	2.4263	1.8377	3.7439	2.9671	2.9671	2.7639
H10	6.1905	4.9826	5.1372	4.9961	4.3545	2.6085	3.1511	2.9173	2.4262		1.7733	1.0962	2.5057	3.0854	2.5250	2.1698
H11	6.1908	4.9827	5.1375	4.9966	4.3549	3.1515	2.6091	2.9176	2.4263	1.7733		1.0963	2.5057	2.5249	3.0855	2.1699
C12	5.9229	4.5557	4.8400	4.9669	4.1970	2.9037	2.9039	2.7856	1.8377	1.0962	1.0963		2.1647	2.1787	2.1787	1.5283
H13	7.9543	6.4131	6.8688	7.1316	6.3416	4.9801	4.9804	4.9501	3.7439	2.5057	2.5057	2.1647		1.7729	1.7730	1.0959
H14	7.0116	5.3402	5.9594	6.6238	5.6991	4.9234	4.5955	4.5261	2.9671	3.0854	2.5249	2.1787	1.7729		1.7732	1.0950
H15	7.0114	5.3401	5.9591	6.6235	5.6988	4.5949	4.9235	4.5259	2.9671	2.5250	3.0855	2.1787	1.7730	1.7732		1.0950
C16	6.9695	5.3685	5.8898	6.3541	5.4826	4.3485	4.3488	4.1861	2.7639	2.1698	2.1699	1.5283	1.0959	1.0950	1.0950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.527	H1	C3	C5	120.987
H2	C3	C5	122.486	C3	C5	H4	119.022
C3	C5	C8	127.513	H4	C5	C8	113.465
C5	C8	H6	109.272	C5	C8	H7	109.272
C5	C8	S9	114.181	H6	C8	H7	106.578
H6	C8	S9	108.631	H7	C8	S9	108.631
C8	S9	C12	98.595	S9	C12	H10	108.939
S9	C12	H11	108.941	S9	C12	C16	110.055
H10	C12	H11	107.956	H10	C12	C16	110.448
H11	C12	C16	110.451	C12	C16	H13	110.061
C12	C16	H14	111.224	C12	C16	H15	111.230
H13	C16	H14	108.038	H13	C16	H15	108.042
H14	C16	H15	108.127

All results from a given calculation for C₅H₁₀S (3-Ethylthio-1-propene)

using model chemistry: B3LYPultrafine/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.140
2	H	0.167
3	C	-0.330
4	H	0.134
5	C	-0.063
6	H	0.174
7	H	0.174
8	C	-0.449
9	S	0.092
10	H	0.165
11	H	0.165
12	C	-0.395
13	H	0.153
14	H	0.165
15	H	0.165
16	C	-0.455

	x	y	z	Total
	-0.500	1.756	0.000	1.826
CHELPG
AIM
ESP

	x	y	z
x	13.729	-0.603	0.000
y	-0.603	10.372	0.000
z	0.000	0.000	6.724

<r²>	298.989
(<r²>)^1/2	17.291

All results from a given calculation for C5H10S (3-Ethylthio-1-propene)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (3-Ethylthio-1-propene)