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	hartrees
Energy at 0K	-591.538786
Energy at 298.15K	-591.548480
Nuclear repulsion energy	278.051133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3144	21.40
2	A	3085	3068	2.74
3	A	3051	3035	16.43
4	A	3038	3022	23.48
5	A	3001	2985	14.90
6	A	2980	2963	22.14
7	A	2972	2956	19.10
8	A	1664	1655	16.35
9	A	1536	1527	3.57
10	A	1502	1494	3.40
11	A	1486	1478	9.88
12	A	1461	1453	8.19
13	A	1424	1417	5.68
14	A	1335	1328	4.32
15	A	1288	1281	12.28
16	A	1243	1236	48.24
17	A	1084	1078	4.53
18	A	1055	1049	1.83
19	A	951	946	7.99
20	A	895	890	3.75
21	A	687	684	5.58
22	A	595	592	5.38
23	A	472	469	0.80
24	A	315	314	1.21
25	A	231	230	0.27
26	A	115	114	0.40
27	A	3068	3051	35.06
28	A	3041	3024	0.27
29	A	3010	2994	15.56
30	A	1524	1516	7.99
31	A	1269	1262	0.24
32	A	1177	1171	0.57
33	A	1025	1019	0.00
34	A	995	989	16.00
35	A	925	920	46.51
36	A	878	874	0.65
37	A	788	784	6.32
38	A	540	537	14.60
39	A	238	237	0.04
40	A	122	121	0.77
41	A	53	53	0.05
42	A	10	9	2.04

Atom	x (Å)	y (Å)	z (Å)
H1	-3.909	-1.059	0.000
H2	-2.676	0.333	0.000
C3	-2.864	-0.742	0.000
H4	-2.093	-2.708	0.000
C5	-1.864	-1.635	0.000
H6	0.103	-1.763	0.896
H7	0.103	-1.763	-0.896
C8	-0.378	-1.334	0.000
S9	0.000	0.561	0.000
H10	2.229	-0.120	0.900
H11	2.229	-0.120	-0.900
C12	1.930	0.437	0.000
H13	3.616	1.821	0.000
H14	2.186	2.420	-0.895
H15	2.186	2.420	0.895
C16	2.513	1.867	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8596	1.0920	2.4530	2.1241	4.1704	4.1704	3.5416	4.2313	6.2742	6.2742	6.0275	8.0569	7.0747	7.0747	7.0571
H2	1.8596		1.0920	3.0971	2.1292	3.5942	3.5942	2.8391	2.6856	5.0075	5.0075	4.6073	6.4652	5.3661	5.3661	5.4110
C3	1.0920	1.0920		2.1116	1.3400	3.2626	3.2626	2.5552	3.1465	5.2090	5.2090	4.9368	6.9682	6.0251	6.0251	5.9766
H4	2.4530	3.0971	2.1116		1.0975	2.5535	2.5535	2.1983	3.8826	5.1181	5.1181	5.1070	7.2878	6.7392	6.7392	6.4928
C5	2.1241	2.1292	1.3400	1.0975		2.1654	2.1654	1.5168	2.8811	4.4568	4.4568	4.3234	6.4791	5.8010	5.8010	5.6062
H6	4.1704	3.5942	3.2626	2.5535	2.1654		1.7912	1.1033	2.4930	2.6868	3.2318	2.9964	5.0977	5.0041	4.6728	4.4483
H7	4.1704	3.5942	3.2626	2.5535	2.1654	1.7912		1.1033	2.4930	3.2318	2.6868	2.9964	5.0977	4.6728	5.0041	4.4483
C8	3.5416	2.8391	2.5552	2.1983	1.5168	1.1033	1.1033		1.9326	3.0134	3.0134	2.9089	5.0895	4.6331	4.6331	4.3133
S9	4.2313	2.6856	3.1465	3.8826	2.8811	2.4930	2.4930	1.9326		2.4988	2.4988	1.9343	3.8290	3.0057	3.0057	2.8321
H10	6.2742	5.0075	5.2090	5.1181	4.4568	2.6868	3.2318	3.0134	2.4988		1.8009	1.1000	2.5499	3.1107	2.5403	2.2001
H11	6.2742	5.0075	5.2090	5.1181	4.4568	3.2318	2.6868	3.0134	2.4988	1.8009		1.1000	2.5499	2.5403	3.1107	2.2001
C12	6.0275	4.6073	4.9368	5.1070	4.3234	2.9964	2.9964	2.9089	1.9343	1.1000	1.1000		2.1813	2.1909	2.1909	1.5448
H13	8.0569	6.4652	6.9682	7.2878	6.4791	5.0977	5.0977	5.0895	3.8290	2.5499	2.5499	2.1813		1.7897	1.7897	1.1036
H14	7.0747	5.3661	6.0251	6.7392	5.8010	5.0041	4.6728	4.6331	3.0057	3.1107	2.5403	2.1909	1.7897		1.7897	1.1015
H15	7.0747	5.3661	6.0251	6.7392	5.8010	4.6728	5.0041	4.6331	3.0057	2.5403	3.1107	2.1909	1.7897	1.7897		1.1015
C16	7.0571	5.4110	5.9766	6.4928	5.6062	4.4483	4.4483	4.3133	2.8321	2.2001	2.2001	1.5448	1.1036	1.1015	1.1015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.745	H1	C3	C5	121.377
H2	C3	C5	121.878	C3	C5	H4	119.735
C3	C5	C8	126.761	H4	C5	C8	113.504
C5	C8	H6	110.481	C5	C8	H7	110.481
C5	C8	S9	112.734	H6	C8	H7	108.527
H6	C8	S9	107.224	H7	C8	S9	107.224
C8	S9	C12	97.574	S9	C12	H10	107.683
S9	C12	H11	107.683	S9	C12	C16	108.468
H10	C12	H11	109.896	H10	C12	C16	111.475
H11	C12	C16	111.475	C12	C16	H13	109.783
C12	C16	H14	110.657	C12	C16	H15	110.657
H13	C16	H14	108.509	H13	C16	H15	108.509
H14	C16	H15	108.667

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

using model chemistry: BLYP/3-21G

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	0.170
2	H	0.197
3	C	-0.353
4	H	0.176
5	C	-0.124
6	H	0.217
7	H	0.217
8	C	-0.620
9	S	0.216
10	H	0.207
11	H	0.207
12	C	-0.565
13	H	0.187
14	H	0.197
15	H	0.197
16	C	-0.527

	x	y	z	Total
	1.387	-1.326	0.000	1.919
CHELPG
AIM
ESP

<r²>	310.076
(<r²>)^1/2	17.609

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

using model chemistry: BLYP/3-21G

States and conformations

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