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	hartrees
Energy at 0K	-591.691184
Energy at 298.15K	-591.701100
Nuclear repulsion energy	280.725048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3131	17.96
2	A	3167	3056	2.22
3	A	3140	3030	13.60
4	A	3120	3011	20.68
5	A	3082	2974	13.55
6	A	3058	2950	18.52
7	A	3055	2948	17.66
8	A	1725	1664	15.19
9	A	1570	1515	4.39
10	A	1539	1485	3.98
11	A	1524	1470	12.62
12	A	1501	1448	7.69
13	A	1465	1413	7.93
14	A	1372	1324	4.09
15	A	1334	1287	10.02
16	A	1289	1244	40.46
17	A	1118	1079	5.17
18	A	1089	1051	2.08
19	A	986	951	7.64
20	A	928	895	3.91
21	A	720	694	4.99
22	A	631	609	4.41
23	A	495	477	0.61
24	A	329	317	1.24
25	A	242	234	0.29
26	A	119	115	0.39
27	A	3149	3039	28.41
28	A	3122	3012	0.74
29	A	3097	2989	12.27
30	A	1561	1506	9.35
31	A	1306	1260	0.19
32	A	1220	1177	0.41
33	A	1061	1023	0.01
34	A	1034	998	13.24
35	A	978	944	55.88
36	A	912	880	0.63
37	A	810	782	6.78
38	A	562	542	15.91
39	A	244	236	0.06
40	A	126	121	0.83
41	A	56	54	0.06
42	A	13	13	2.17

Atom	x (Å)	y (Å)	z (Å)
H1	-3.870	-1.065	0.000
H2	-2.653	0.323	0.000
C3	-2.834	-0.746	0.000
H4	-2.063	-2.695	0.000
C5	-1.839	-1.629	0.000
H6	0.114	-1.748	0.889
H7	0.114	-1.748	-0.889
C8	-0.364	-1.321	0.000
S9	0.000	0.551	0.000
H10	2.210	-0.108	0.894
H11	2.210	-0.108	-0.894
C12	1.906	0.442	0.000
H13	3.571	1.830	0.000
H14	2.147	2.414	-0.889
H15	2.147	2.414	0.889
C16	2.476	1.867	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8468	1.0847	2.4338	2.1081	4.1389	4.1389	3.5161	4.1941	6.2195	6.2195	5.9694	7.9850	7.0073	7.0073	6.9907
H2	1.8468		1.0848	3.0755	2.1148	3.5685	3.5685	2.8185	2.6623	4.9626	4.9626	4.5598	6.4036	5.3101	5.3101	5.3557
C3	1.0847	1.0848		2.0956	1.3296	3.2375	3.2375	2.5360	3.1163	5.1615	5.1615	4.8860	6.9036	5.9652	5.9652	5.9176
H4	2.4338	3.0755	2.0956		1.0896	2.5349	2.5349	2.1853	3.8458	5.0741	5.0741	5.0588	7.2263	6.6795	6.6795	6.4350
C5	2.1081	2.1148	1.3296	1.0896		2.1490	2.1490	1.5071	2.8516	4.4162	4.4162	4.2791	6.4213	5.7464	5.7464	5.5530
H6	4.1389	3.5685	3.2375	2.5349	2.1490		1.7783	1.0958	2.4672	2.6612	3.2032	2.9661	5.0543	4.9614	4.6320	4.4085
H7	4.1389	3.5685	3.2375	2.5349	2.1490	1.7783		1.0958	2.4672	3.2032	2.6612	2.9661	5.0543	4.6320	4.9614	4.4085
C8	3.5161	2.8185	2.5360	2.1853	1.5071	1.0958	1.0958		1.9067	2.9820	2.9820	2.8738	5.0411	4.5873	4.5873	4.2690
S9	4.1941	2.6623	3.1163	3.8458	2.8516	2.4672	2.4672	1.9067		2.4730	2.4730	1.9087	3.7935	2.9785	2.9785	2.8039
H10	6.2195	4.9626	5.1615	5.0741	4.4162	2.6612	3.2032	2.9820	2.4730		1.7873	1.0927	2.5315	3.0889	2.5228	2.1837
H11	6.2195	4.9626	5.1615	5.0741	4.4162	3.2032	2.6612	2.9820	2.4730	1.7873		1.0927	2.5315	2.5228	3.0889	2.1837
C12	5.9694	4.5598	4.8860	5.0588	4.2791	2.9661	2.9661	2.8738	1.9087	1.0927	1.0927		2.1680	2.1762	2.1762	1.5342
H13	7.9850	6.4036	6.9036	7.2263	6.4213	5.0543	5.0543	5.0411	3.7935	2.5315	2.5315	2.1680		1.7775	1.7775	1.0960
H14	7.0073	5.3101	5.9652	6.6795	5.7464	4.9614	4.6320	4.5873	2.9785	3.0889	2.5228	2.1762	1.7775		1.7773	1.0943
H15	7.0073	5.3101	5.9652	6.6795	5.7464	4.6320	4.9614	4.5873	2.9785	2.5228	3.0889	2.1762	1.7775	1.7773		1.0943
C16	6.9907	5.3557	5.9176	6.4350	5.5530	4.4085	4.4085	4.2690	2.8039	2.1837	2.1837	1.5342	1.0960	1.0943	1.0943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.702	H1	C3	C5	121.322
H2	C3	C5	121.975	C3	C5	H4	119.722
C3	C5	C8	126.643	H4	C5	C8	113.635
C5	C8	H6	110.306	C5	C8	H7	110.306
C5	C8	S9	112.769	H6	C8	H7	108.475
H6	C8	S9	107.414	H7	C8	S9	107.414
C8	S9	C12	97.737	S9	C12	H10	107.847
S9	C12	H11	107.847	S9	C12	C16	108.566
H10	C12	H11	109.739	H10	C12	C16	111.353
H11	C12	C16	111.353	C12	C16	H13	109.907
C12	C16	H14	110.650	C12	C16	H15	110.650
H13	C16	H14	108.487	H13	C16	H15	108.487
H14	C16	H15	108.596

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

using model chemistry: B3LYP/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	ESP
1	H	0.187	0.177
2	H	0.212	0.215
3	C	-0.381	-0.449
4	H	0.195	0.094
5	C	-0.146	0.013
6	H	0.232	0.127
7	H	0.232	0.127
8	C	-0.668	-0.187
9	S	0.250	-0.290
10	H	0.221	0.075
11	H	0.221	0.075
12	C	-0.613	0.001
13	H	0.200	0.063
14	H	0.210	0.105
15	H	0.210	0.105
16	C	-0.563	-0.251

	x	y	z	Total
	1.399	-1.354	0.000	1.947
CHELPG
AIM
ESP	1.378	-1.319	0.000	1.908

	x	y	z
x	13.101	1.327	0.000
y	1.327	10.408	0.000
z	0.000	0.000	5.820

<r²>	304.612
(<r²>)^1/2	17.453

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

using model chemistry: B3LYP/3-21G

States and conformations

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