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	hartrees
Energy at 0K	-594.730633
Energy at 298.15K	-594.740708
Nuclear repulsion energy	286.500744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3104	21.10
2	A	3170	3025	4.40
3	A	3154	3010	21.10
4	A	3136	2993	28.37
5	A	3064	2924	27.92
6	A	3060	2921	33.07
7	A	3040	2901	30.77
8	A	1740	1660	23.09
9	A	1525	1456	3.87
10	A	1506	1437	2.07
11	A	1482	1415	12.16
12	A	1463	1396	6.38
13	A	1428	1363	5.64
14	A	1349	1288	6.48
15	A	1337	1276	5.81
16	A	1302	1243	37.00
17	A	1102	1052	3.86
18	A	1081	1032	2.32
19	A	1014	968	4.70
20	A	954	911	3.16
21	A	770	735	3.76
22	A	708	675	1.26
23	A	508	485	0.26
24	A	337	321	0.76
25	A	241	230	0.19
26	A	122	117	0.25
27	A	3146	3002	33.46
28	A	3105	2963	7.73
29	A	3075	2935	18.55
30	A	1514	1445	11.29
31	A	1286	1227	0.28
32	A	1200	1145	2.84
33	A	1066	1018	0.94
34	A	1026	979	16.06
35	A	947	904	44.71
36	A	928	886	5.93
37	A	802	765	7.08
38	A	554	528	16.65
39	A	251	240	0.07
40	A	145	139	0.80
41	A	65	62	0.15
42	A	34	32	1.88

Atom	x (Å)	y (Å)	z (Å)
H1	-3.796	-1.221	0.000
H2	-2.678	0.247	0.000
C3	-2.784	-0.832	0.000
H4	-1.911	-2.724	0.000
C5	-1.740	-1.649	0.000
H6	0.194	-1.705	0.879
H7	0.194	-1.705	-0.879
C8	-0.294	-1.269	0.000
S9	0.000	0.524	0.000
H10	2.166	-0.044	0.884
H11	2.166	-0.044	-0.884
C12	1.818	0.497	0.000
H13	3.451	1.904	0.000
H14	2.030	2.466	-0.883
H15	2.030	2.466	0.883
C16	2.359	1.915	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8454	1.0837	2.4106	2.1001	4.1134	4.1134	3.5019	4.1777	6.1404	6.1404	5.8712	7.8919	6.9505	6.9505	6.9076
H2	1.8454		1.0846	3.0685	2.1154	3.5813	3.5813	2.8248	2.6921	4.9320	4.9320	4.5032	6.3488	5.2786	5.2786	5.3056
C3	1.0837	1.0846		2.0837	1.3259	3.2249	3.2249	2.5280	3.0970	5.0895	5.0895	4.7907	6.8092	5.9018	5.9018	5.8308
H4	2.4106	3.0685	2.0837		1.0887	2.4980	2.4980	2.1754	3.7685	4.9580	4.9580	4.9276	7.0830	6.5760	6.5760	6.3050
C5	2.1001	2.1154	1.3259	1.0887		2.1242	2.1242	1.4947	2.7835	4.3137	4.3137	4.1550	6.2902	5.6497	5.6497	5.4314
H6	4.1134	3.5813	3.2249	2.4980	2.1242		1.7574	1.0954	2.4034	2.5781	3.1232	2.8737	4.9402	4.8855	4.5568	4.3086
H7	4.1134	3.5813	3.2249	2.4980	2.1242	1.7574		1.0954	2.4034	3.1232	2.5781	2.8737	4.9402	4.5568	4.8855	4.3086
C8	3.5019	2.8248	2.5280	2.1754	1.4947	1.0954	1.0954		1.8166	2.8864	2.8864	2.7530	4.9083	4.4862	4.4862	4.1442
S9	4.1777	2.6921	3.0970	3.7685	2.7835	2.4034	2.4034	1.8166		2.4071	2.4071	1.8187	3.7167	2.9445	2.9445	2.7385
H10	6.1404	4.9320	5.0895	4.9580	4.3137	2.5781	3.1232	2.8864	2.4071		1.7683	1.0929	2.4958	3.0727	2.5136	2.1582
H11	6.1404	4.9320	5.0895	4.9580	4.3137	3.1232	2.5781	2.8864	2.4071	1.7683		1.0929	2.4958	2.5136	3.0727	2.1582
C12	5.8712	4.5032	4.7907	4.9276	4.1550	2.8737	2.8737	2.7530	1.8187	1.0929	1.0929		2.1554	2.1685	2.1685	1.5180
H13	7.8919	6.3488	6.8092	7.0830	6.2902	4.9402	4.9402	4.9083	3.7167	2.4958	2.4958	2.1554		1.7651	1.7651	1.0923
H14	6.9505	5.2786	5.9018	6.5760	5.6497	4.8855	4.5568	4.4862	2.9445	3.0727	2.5136	2.1685	1.7651		1.7663	1.0916
H15	6.9505	5.2786	5.9018	6.5760	5.6497	4.5568	4.8855	4.4862	2.9445	2.5136	3.0727	2.1685	1.7651	1.7663		1.0916
C16	6.9076	5.3056	5.8308	6.3050	5.4314	4.3086	4.3086	4.1442	2.7385	2.1582	2.1582	1.5180	1.0923	1.0916	1.0916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.663	H1	C3	C5	120.946
H2	C3	C5	122.391	C3	C5	H4	118.971
C3	C5	C8	127.238	H4	C5	C8	113.792
C5	C8	H6	109.220	C5	C8	H7	109.220
C5	C8	S9	114.060	H6	C8	H7	106.665
H6	C8	S9	108.708	H7	C8	S9	108.708
C8	S9	C12	98.455	S9	C12	H10	108.965
S9	C12	H11	108.965	S9	C12	C16	109.986
H10	C12	H11	107.989	H10	C12	C16	110.443
H11	C12	C16	110.443	C12	C16	H13	110.265
C12	C16	H14	111.353	C12	C16	H15	111.353
H13	C16	H14	107.856	H13	C16	H15	107.856
H14	C16	H15	108.014

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

using model chemistry: mPW1PW91/6-311G*

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	0.220
2	H	0.240
3	C	-0.459
4	H	0.208
5	C	-0.164
6	H	0.255
7	H	0.255
8	C	-0.639
9	S	0.162
10	H	0.243
11	H	0.243
12	C	-0.595
13	H	0.231
14	H	0.238
15	H	0.238
16	C	-0.677

	x	y	z	Total
	1.404	-1.223	0.000	1.862
CHELPG
AIM
ESP

<r²>	294.360
(<r²>)^1/2	17.157

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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