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	hartrees
Energy at 0K	-594.694795
Energy at 298.15K	-594.704827
Nuclear repulsion energy	286.938273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3118	13.33
2	A	3182	3037	2.73
3	A	3165	3021	15.09
4	A	3149	3006	18.52
5	A	3067	2928	22.54
6	A	3061	2922	23.33
7	A	3037	2900	23.69
8	A	1741	1662	21.42
9	A	1505	1437	2.07
10	A	1487	1419	3.02
11	A	1463	1396	10.43
12	A	1451	1385	6.13
13	A	1409	1345	2.25
14	A	1333	1273	4.27
15	A	1316	1256	6.57
16	A	1279	1221	39.51
17	A	1091	1042	2.99
18	A	1067	1019	3.13
19	A	1008	962	3.89
20	A	951	908	2.87
21	A	772	737	3.25
22	A	714	682	0.64
23	A	505	482	0.22
24	A	333	318	0.62
25	A	238	227	0.17
26	A	120	115	0.29
27	A	3157	3014	19.99
28	A	3111	2970	6.05
29	A	3077	2937	11.89
30	A	1493	1425	7.41
31	A	1268	1210	0.02
32	A	1176	1122	1.35
33	A	1046	999	0.02
34	A	1032	986	9.45
35	A	954	911	34.37
36	A	918	877	0.84
37	A	790	754	4.03
38	A	553	528	10.27
39	A	241	230	0.12
40	A	148	141	0.61
41	A	66	63	0.11
42	A	31	29	1.94

Atom	x (Å)	y (Å)	z (Å)
H1	-3.786	-1.215	0.000
H2	-2.657	0.246	0.000
C3	-2.772	-0.833	0.000
H4	-1.901	-2.729	0.000
C5	-1.731	-1.654	0.000
H6	0.206	-1.709	0.879
H7	0.206	-1.709	-0.879
C8	-0.284	-1.274	0.000
S9	0.000	0.514	0.000
H10	2.166	-0.033	0.885
H11	2.166	-0.033	-0.885
C12	1.814	0.505	0.000
H13	3.430	1.935	0.000
H14	1.996	2.477	-0.884
H15	1.996	2.477	0.884
C16	2.337	1.933	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8458	1.0836	2.4172	2.1011	4.1176	4.1176	3.5022	4.1620	6.1322	6.1322	5.8578	7.8730	6.9167	6.9167	6.8845
H2	1.8458		1.0845	3.0692	2.1134	3.5770	3.5770	2.8182	2.6710	4.9118	4.9118	4.4786	6.3171	5.2358	5.2358	5.2715
C3	1.0836	1.0845		2.0864	1.3257	3.2265	3.2265	2.5266	3.0817	5.0798	5.0798	4.7767	6.7910	5.8709	5.8709	5.8093
H4	2.4172	3.0692	2.0864		1.0884	2.5013	2.5013	2.1753	3.7592	4.9593	4.9593	4.9256	7.0831	6.5629	6.5629	6.3005
C5	2.1011	2.1134	1.3257	1.0884		2.1283	2.1283	1.4959	2.7742	4.3124	4.3124	4.1505	6.2858	5.6334	5.6334	5.4234
H6	4.1176	3.5770	3.2265	2.5013	2.1283		1.7587	1.0967	2.3994	2.5785	3.1244	2.8739	4.9437	4.8819	4.5523	4.3100
H7	4.1176	3.5770	3.2265	2.5013	2.1283	1.7587		1.0967	2.3994	3.1244	2.5785	2.8739	4.9437	4.5523	4.8819	4.3100
C8	3.5022	2.8182	2.5266	2.1753	1.4959	1.0967	1.0967		1.8106	2.8856	2.8856	2.7508	4.9082	4.4778	4.4778	4.1419
S9	4.1620	2.6710	3.0817	3.7592	2.7742	2.3994	2.3994	1.8106		2.4028	2.4028	1.8137	3.7123	2.9357	2.9357	2.7339
H10	6.1322	4.9118	5.0798	4.9593	4.3124	2.5785	3.1244	2.8856	2.4028		1.7700	1.0940	2.5005	3.0754	2.5155	2.1628
H11	6.1322	4.9118	5.0798	4.9593	4.3124	3.1244	2.5785	2.8856	2.4028	1.7700		1.0940	2.5005	2.5155	3.0754	2.1628
C12	5.8578	4.4786	4.7767	4.9256	4.1505	2.8739	2.8739	2.7508	1.8137	1.0940	1.0940		2.1576	2.1685	2.1685	1.5207
H13	7.8730	6.3171	6.7910	7.0831	6.2858	4.9437	4.9437	4.9082	3.7123	2.5005	2.5005	2.1576		1.7694	1.7694	1.0929
H14	6.9167	5.2358	5.8709	6.5629	5.6334	4.8819	4.5523	4.4778	2.9357	3.0754	2.5155	2.1685	1.7694		1.7685	1.0925
H15	6.9167	5.2358	5.8709	6.5629	5.6334	4.5523	4.8819	4.4778	2.9357	2.5155	3.0754	2.1685	1.7694	1.7685		1.0925
C16	6.8845	5.2715	5.8093	6.3005	5.4234	4.3100	4.3100	4.1419	2.7339	2.1628	2.1628	1.5207	1.0929	1.0925	1.0925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.711	H1	C3	C5	121.076
H2	C3	C5	122.213	C3	C5	H4	119.265
C3	C5	C8	127.025	H4	C5	C8	113.711
C5	C8	H6	109.389	C5	C8	H7	109.389
C5	C8	S9	113.736	H6	C8	H7	106.601
H6	C8	S9	108.739	H7	C8	S9	108.739
C8	S9	C12	98.755	S9	C12	H10	108.926
S9	C12	H11	108.926	S9	C12	C16	109.841
H10	C12	H11	107.982	H10	C12	C16	110.558
H11	C12	C16	110.558	C12	C16	H13	110.207
C12	C16	H14	111.102	C12	C16	H15	111.102
H13	C16	H14	108.124	H13	C16	H15	108.124
H14	C16	H15	108.069

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.141
2	H	0.164
3	C	-0.358
4	H	0.129
5	C	-0.043
6	H	0.159
7	H	0.159
8	C	-0.299
9	S	-0.108
10	H	0.150
11	H	0.150
12	C	-0.253
13	H	0.148
14	H	0.162
15	H	0.162
16	C	-0.460

	x	y	z	Total
	1.391	-1.185	0.000	1.827
CHELPG
AIM
ESP

	x	y	z
x	13.641	1.368	0.000
y	1.368	11.190	0.000
z	0.000	0.000	7.421

<r²>	292.512
(<r²>)^1/2	17.103

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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