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	hartrees
Energy at 0K	-592.553795
Energy at 298.15K	-592.563708
Nuclear repulsion energy	288.163331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3125	11.39
2	A	3094	3036	0.47
3	A	3084	3027	12.27
4	A	3083	3025	11.97
5	A	2997	2941	16.53
6	A	2973	2917	21.92
7	A	2943	2888	25.32
8	A	1714	1682	22.30
9	A	1466	1439	4.86
10	A	1448	1421	3.46
11	A	1419	1392	15.65
12	A	1401	1374	6.52
13	A	1371	1346	11.68
14	A	1283	1259	5.17
15	A	1276	1253	2.48
16	A	1239	1216	29.03
17	A	1083	1062	2.68
18	A	1043	1024	6.00
19	A	995	976	5.25
20	A	945	927	3.00
21	A	763	749	6.26
22	A	708	695	0.15
23	A	498	489	0.27
24	A	330	324	1.07
25	A	242	238	0.30
26	A	119	116	0.24
27	A	3083	3025	12.86
28	A	3020	2964	8.27
29	A	2977	2921	12.69
30	A	1451	1424	12.61
31	A	1225	1202	0.06
32	A	1126	1105	0.88
33	A	1019	1000	0.15
34	A	976	958	12.78
35	A	900	883	15.80
36	A	882	865	28.15
37	A	776	761	7.24
38	A	530	520	14.78
39	A	251	246	0.08
40	A	165	162	1.09
41	A	62	61	0.09
42	A	29	29	1.72

Atom	x (Å)	y (Å)	z (Å)
H1	-3.798	-1.068	0.000
H2	-2.573	0.344	0.000
C3	-2.755	-0.739	0.000
H4	-1.963	-2.689	0.000
C5	-1.749	-1.610	0.000
H6	0.188	-1.714	0.886
H7	0.188	-1.714	-0.886
C8	-0.306	-1.264	0.000
S9	0.000	0.517	0.000
H10	2.149	-0.108	0.893
H11	2.149	-0.108	-0.893
C12	1.807	0.449	0.000
H13	3.463	1.838	0.000
H14	2.026	2.410	-0.891
H15	2.026	2.410	0.891
C16	2.360	1.852	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8695	1.0945	2.4487	2.1203	4.1347	4.1347	3.4979	4.1158	6.0906	6.0906	5.8071	7.8210	6.8427	6.8427	6.8155
H2	1.8695		1.0977	3.0939	2.1212	3.5560	3.5560	2.7797	2.5791	4.8276	4.8276	4.3815	6.2180	5.1206	5.1206	5.1584
C3	1.0945	1.0977		2.1050	1.3312	3.2245	3.2245	2.5045	3.0273	5.0245	5.0245	4.7138	6.7301	5.7939	5.7939	5.7332
H4	2.4487	3.0939	2.1050		1.0998	2.5228	2.5228	2.1853	3.7591	4.9366	4.9366	4.9051	7.0660	6.5354	6.5354	6.2695
C5	2.1203	2.1212	1.3312	1.0998		2.1325	2.1325	1.4835	2.7536	4.2718	4.2718	4.1089	6.2487	5.5866	5.5866	5.3728
H6	4.1347	3.5560	3.2245	2.5228	2.1325		1.7726	1.1098	2.4074	2.5345	3.0965	2.8430	4.9111	4.8523	4.5149	4.2678
H7	4.1347	3.5560	3.2245	2.5228	2.1325	1.7726		1.1098	2.4074	3.0965	2.5345	2.8430	4.9111	4.5149	4.8523	4.2678
C8	3.4979	2.7797	2.5045	2.1853	1.4835	1.1098	1.1098		1.8071	2.8571	2.8571	2.7203	4.8811	4.4425	4.4425	4.1009
S9	4.1158	2.5791	3.0273	3.7591	2.7536	2.4074	2.4074	1.8071		2.4099	2.4099	1.8082	3.7061	2.9131	2.9131	2.7114
H10	6.0906	4.8276	5.0245	4.9366	4.2718	2.5345	3.0965	2.8571	2.4099		1.7853	1.1066	2.5115	3.0887	2.5213	2.1640
H11	6.0906	4.8276	5.0245	4.9366	4.2718	3.0965	2.5345	2.8571	2.4099	1.7853		1.1066	2.5115	2.5213	3.0887	2.1640
C12	5.8071	4.3815	4.7138	4.9051	4.1089	2.8430	2.8430	2.7203	1.8082	1.1066	1.1066		2.1609	2.1654	2.1654	1.5079
H13	7.8210	6.2180	6.7301	7.0660	6.2487	4.9111	4.9111	4.8811	3.7061	2.5115	2.5115	2.1609		1.7847	1.7847	1.1030
H14	6.8427	5.1206	5.7939	6.5354	5.5866	4.8523	4.5149	4.4425	2.9131	3.0887	2.5213	2.1654	1.7847		1.7828	1.1033
H15	6.8427	5.1206	5.7939	6.5354	5.5866	4.5149	4.8523	4.4425	2.9131	2.5213	3.0887	2.1654	1.7847	1.7828		1.1033
C16	6.8155	5.1584	5.7332	6.2695	5.3728	4.2678	4.2678	4.1009	2.7114	2.1640	2.1640	1.5079	1.1030	1.1033	1.1033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.039	H1	C3	C5	121.571
H2	C3	C5	121.390	C3	C5	H4	119.669
C3	C5	C8	125.604	H4	C5	C8	114.727
C5	C8	H6	109.793	C5	C8	H7	109.793
C5	C8	S9	113.240	H6	C8	H7	105.990
H6	C8	S9	108.881	H7	C8	S9	108.881
C8	S9	C12	97.603	S9	C12	H10	109.155
S9	C12	H11	109.155	S9	C12	C16	109.361
H10	C12	H11	107.544	H10	C12	C16	110.792
H11	C12	C16	110.792	C12	C16	H13	110.766
C12	C16	H14	111.096	C12	C16	H15	111.096
H13	C16	H14	107.981	H13	C16	H15	107.981
H14	C16	H15	107.785

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

using model chemistry: LSDA/6-31G*

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	0.162
2	H	0.190
3	C	-0.381
4	H	0.159
5	C	-0.071
6	H	0.204
7	H	0.204
8	C	-0.527
9	S	0.106
10	H	0.193
11	H	0.193
12	C	-0.459
13	H	0.185
14	H	0.197
15	H	0.197
16	C	-0.553

	x	y	z	Total
	1.412	-1.247	0.000	1.884
CHELPG
AIM
ESP

	x	y	z
x	13.656	1.283	0.000
y	1.283	10.989	0.000
z	0.000	0.000	6.891

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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