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	hartrees
Energy at 0K	-594.254949
Energy at 298.15K	-594.264738
Nuclear repulsion energy	284.048947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3140	17.15
2	A	3097	3054	1.87
3	A	3077	3035	17.96
4	A	3071	3028	19.04
5	A	2991	2951	23.44
6	A	2976	2935	26.66
7	A	2947	2907	27.66
8	A	1682	1659	22.72
9	A	1470	1450	2.39
10	A	1450	1430	3.47
11	A	1423	1403	10.97
12	A	1407	1388	5.49
13	A	1372	1353	3.21
14	A	1288	1271	2.77
15	A	1277	1260	8.30
16	A	1237	1220	43.62
17	A	1059	1045	3.49
18	A	1038	1024	2.61
19	A	978	965	5.40
20	A	923	910	2.75
21	A	735	725	4.83
22	A	674	665	1.15
23	A	487	480	0.21
24	A	323	319	0.87
25	A	231	228	0.16
26	A	117	116	0.26
27	A	3078	3036	21.83
28	A	3025	2983	9.71
29	A	2983	2942	16.37
30	A	1456	1436	7.81
31	A	1230	1213	0.05
32	A	1136	1120	1.29
33	A	1018	1004	0.09
34	A	982	969	12.76
35	A	894	882	25.20
36	A	885	873	10.85
37	A	772	762	5.30
38	A	527	520	11.50
39	A	243	240	0.07
40	A	143	142	0.82
41	A	59	58	0.14
42	A	16	16	1.76

Atom	x (Å)	y (Å)	z (Å)
H1	-3.833	-1.202	0.000
H2	-2.684	0.266	0.000
C3	-2.808	-0.821	0.000
H4	-1.937	-2.740	0.000
C5	-1.760	-1.656	0.000
H6	0.190	-1.723	0.887
H7	0.190	-1.723	-0.887
C8	-0.304	-1.281	0.000
S9	0.000	0.529	0.000
H10	2.184	-0.057	0.893
H11	2.184	-0.057	-0.893
C12	1.837	0.492	0.000
H13	3.488	1.902	0.000
H14	2.053	2.474	-0.892
H15	2.053	2.474	0.892
C16	2.386	1.919	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8638	1.0931	2.4416	2.1225	4.1528	4.1528	3.5302	4.2055	6.1899	6.1899	5.9176	7.9511	6.9966	6.9966	6.9575
H2	1.8638		1.0944	3.0980	2.1333	3.6067	3.6067	2.8392	2.6970	4.9604	4.9604	4.5270	6.3849	5.3023	5.3023	5.3324
C3	1.0931	1.0944		2.1075	1.3403	3.2544	3.2544	2.5463	3.1158	5.1289	5.1289	4.8273	6.8593	5.9403	5.9403	5.8722
H4	2.4416	3.0980	2.1075		1.0986	2.5195	2.5195	2.1906	3.8004	4.9986	4.9986	4.9695	7.1401	6.6266	6.6266	6.3559
C5	2.1225	2.1333	1.3403	1.0986		2.1433	2.1433	1.5036	2.8058	4.3486	4.3486	4.1896	6.3399	5.6916	5.6916	5.4741
H6	4.1528	3.6067	3.2544	2.5195	2.1433		1.7735	1.1073	2.4283	2.5987	3.1496	2.8995	4.9801	4.9247	4.5924	4.3443
H7	4.1528	3.6067	3.2544	2.5195	2.1433	1.7735		1.1073	2.4283	3.1496	2.5987	2.8995	4.9801	4.5924	4.9247	4.3443
C8	3.5302	2.8392	2.5463	2.1906	1.5036	1.1073	1.1073		1.8355	2.9130	2.9130	2.7797	4.9502	4.5223	4.5223	4.1800
S9	4.2055	2.6970	3.1158	3.8004	2.8058	2.4283	2.4283	1.8355		2.4316	2.4316	1.8376	3.7481	2.9655	2.9655	2.7610
H10	6.1899	4.9604	5.1289	4.9986	4.3486	2.5987	3.1496	2.9130	2.4316		1.7856	1.1042	2.5166	3.0997	2.5346	2.1777
H11	6.1899	4.9604	5.1289	4.9986	4.3486	3.1496	2.5987	2.9130	2.4316	1.7856		1.1042	2.5166	2.5346	3.0997	2.1777
C12	5.9176	4.5270	4.8273	4.9695	4.1896	2.8995	2.8995	2.7797	1.8376	1.1042	1.1042		2.1706	2.1841	2.1841	1.5287
H13	7.9511	6.3849	6.8593	7.1401	6.3399	4.9801	4.9801	4.9502	3.7481	2.5166	2.5166	2.1706		1.7830	1.7830	1.1021
H14	6.9966	5.3023	5.9403	6.6266	5.6916	4.9247	4.5924	4.5223	2.9655	3.0997	2.5346	2.1841	1.7830		1.7831	1.1016
H15	6.9966	5.3023	5.9403	6.6266	5.6916	4.5924	4.9247	4.5223	2.9655	2.5346	3.0997	2.1841	1.7830	1.7831		1.1016
C16	6.9575	5.3324	5.8722	6.3559	5.4741	4.3443	4.3443	4.1800	2.7610	2.1777	2.1777	1.5287	1.1021	1.1016	1.1016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.856	H1	C3	C5	121.101
H2	C3	C5	122.042	C3	C5	H4	119.232
C3	C5	C8	127.010	H4	C5	C8	113.759
C5	C8	H6	109.410	C5	C8	H7	109.410
C5	C8	S9	113.972	H6	C8	H7	106.416
H6	C8	S9	108.678	H7	C8	S9	108.678
C8	S9	C12	98.366	S9	C12	H10	108.934
S9	C12	H11	108.934	S9	C12	C16	109.869
H10	C12	H11	107.907	H10	C12	C16	110.572
H11	C12	C16	110.572	C12	C16	H13	110.141
C12	C16	H14	111.235	C12	C16	H15	111.235
H13	C16	H14	108.020	H13	C16	H15	108.020
H14	C16	H15	108.066

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

using model chemistry: PBEPBE/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	0.109
2	H	0.134
3	C	-0.258
4	H	0.107
5	C	-0.049
6	H	0.153
7	H	0.153
8	C	-0.410
9	S	0.103
10	H	0.145
11	H	0.145
12	C	-0.366
13	H	0.129
14	H	0.143
15	H	0.143
16	C	-0.381

	x	y	z	Total
	1.404	-1.188	0.000	1.839
CHELPG
AIM
ESP

	x	y	z
x	13.906	1.432	0.000
y	1.432	11.196	0.000
z	0.000	0.000	6.949

<r²>	298.123
(<r²>)^1/2	17.266

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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