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	hartrees
Energy at 0K	-594.427012
Energy at 298.15K	-594.417628
HF Energy	-594.738723
Nuclear repulsion energy	285.036899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3122	15.98
2	A	3156	3046	2.55
3	A	3132	3022	18.41
4	A	3110	3001	22.45
5	A	3041	2934	24.44
6	A	3034	2928	25.04
7	A	3009	2903	25.08
8	A	1720	1660	21.41
9	A	1504	1451	1.30
10	A	1486	1434	3.19
11	A	1464	1412	8.21
12	A	1451	1400	6.30
13	A	1410	1360	0.97
14	A	1334	1287	5.26
15	A	1312	1266	8.60
16	A	1274	1229	48.24
17	A	1083	1046	3.38
18	A	1063	1025	1.54
19	A	993	958	3.86
20	A	937	904	2.65
21	A	750	724	2.93
22	A	686	662	1.52
23	A	498	481	0.35
24	A	330	319	0.55
25	A	237	229	0.18
26	A	120	116	0.29
27	A	3120	3011	25.19
28	A	3077	2969	7.21
29	A	3040	2934	14.86
30	A	1492	1439	5.87
31	A	1265	1221	0.01
32	A	1172	1131	1.50
33	A	1042	1005	0.04
34	A	1028	992	8.86
35	A	950	916	30.54
36	A	915	883	0.65
37	A	789	761	3.32
38	A	552	533	8.81
39	A	239	230	0.11
40	A	144	139	0.60
41	A	65	63	0.09
42	A	29	28	1.82

Atom	x (Å)	y (Å)	z (Å)
H1	-3.811	-1.234	0.000
H2	-2.696	0.236	0.000
C3	-2.799	-0.844	0.000
H4	-1.913	-2.736	0.000
C5	-1.750	-1.659	0.000
H6	0.194	-1.712	0.880
H7	0.194	-1.712	-0.880
C8	-0.298	-1.277	0.000
S9	0.000	0.526	0.000
H10	2.176	-0.039	0.886
H11	2.176	-0.039	-0.886
C12	1.830	0.504	0.000
H13	3.467	1.918	0.000
H14	2.040	2.481	-0.885
H15	2.040	2.481	0.885
C16	2.373	1.932	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8447	1.0846	2.4204	2.1045	4.1285	4.1285	3.5137	4.1981	6.1694	6.1694	5.9028	7.9318	6.9869	6.9869	6.9471
H2	1.8447		1.0849	3.0734	2.1178	3.5947	3.5947	2.8358	2.7120	4.9602	4.9602	4.5344	6.3892	5.3155	5.3155	5.3453
C3	1.0846	1.0849		2.0890	1.3281	3.2381	3.2381	2.5384	3.1166	5.1172	5.1172	4.8213	6.8482	5.9375	5.9375	5.8697
H4	2.4204	3.0734	2.0890		1.0896	2.5030	2.5030	2.1771	3.7823	4.9783	4.9783	4.9508	7.1146	6.6053	6.6053	6.3372
C5	2.1045	2.1178	1.3281	1.0896		2.1347	2.1347	1.5018	2.7997	4.3387	4.3387	4.1826	6.3260	5.6820	5.6820	5.4672
H6	4.1285	3.5947	3.2381	2.5030	2.1347		1.7598	1.0978	2.4128	2.5936	3.1375	2.8912	4.9666	4.9094	4.5810	4.3355
H7	4.1285	3.5947	3.2381	2.5030	2.1347	1.7598		1.0978	2.4128	3.1375	2.5936	2.8912	4.9666	4.5810	4.9094	4.3355
C8	3.5137	2.8358	2.5384	2.1771	1.5018	1.0978	1.0978		1.8277	2.9046	2.9046	2.7745	4.9382	4.5132	4.5132	4.1745
S9	4.1981	2.7120	3.1166	3.7823	2.7997	2.4128	2.4128	1.8277		2.4167	2.4167	1.8302	3.7362	2.9605	2.9605	2.7577
H10	6.1694	4.9602	5.1172	4.9783	4.3387	2.5936	3.1375	2.9046	2.4167		1.7712	1.0950	2.5067	3.0833	2.5239	2.1697
H11	6.1694	4.9602	5.1172	4.9783	4.3387	3.1375	2.5936	2.9046	2.4167	1.7712		1.0950	2.5067	2.5239	3.0833	2.1697
C12	5.9028	4.5344	4.8213	4.9508	4.1826	2.8912	2.8912	2.7745	1.8302	1.0950	1.0950		2.1638	2.1766	2.1766	1.5277
H13	7.9318	6.3892	6.8482	7.1146	6.3260	4.9666	4.9666	4.9382	3.7362	2.5067	2.5067	2.1638		1.7715	1.7715	1.0946
H14	6.9869	5.3155	5.9375	6.6053	5.6820	4.9094	4.5810	4.5132	2.9605	3.0833	2.5239	2.1766	1.7715		1.7709	1.0939
H15	6.9869	5.3155	5.9375	6.6053	5.6820	4.5810	4.9094	4.5132	2.9605	2.5239	3.0833	2.1766	1.7715	1.7709		1.0939
C16	6.9471	5.3453	5.8697	6.3372	5.4672	4.3355	4.3355	4.1745	2.7577	2.1697	2.1697	1.5277	1.0946	1.0939	1.0939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.394	H1	C3	C5	121.008
H2	C3	C5	122.597	C3	C5	H4	119.342
C3	C5	C8	127.502	H4	C5	C8	113.156
C5	C8	H6	109.221	C5	C8	H7	109.221
C5	C8	S9	113.893	H6	C8	H7	106.752
H6	C8	S9	108.755	H7	C8	S9	108.755
C8	S9	C12	98.807	S9	C12	H10	108.959
S9	C12	H11	108.959	S9	C12	C16	110.088
H10	C12	H11	107.972	H10	C12	C16	110.406
H11	C12	C16	110.406	C12	C16	H13	109.991
C12	C16	H14	111.169	C12	C16	H15	111.169
H13	C16	H14	108.134	H13	C16	H15	108.134
H14	C16	H15	108.135

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

using model chemistry: G4

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	0.110
2	H	0.135
3	C	-0.303
4	H	0.095
5	C	-0.004
6	H	0.129
7	H	0.129
8	C	-0.225
9	S	-0.137
10	H	0.120
11	H	0.120
12	C	-0.171
13	H	0.119
14	H	0.135
15	H	0.135
16	C	-0.387

	x	y	z	Total
	1.367	-1.175	0.000	1.803
CHELPG
AIM
ESP

<r²>	297.157
(<r²>)^1/2	17.238

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

using model chemistry: G4

States and conformations

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