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	hartrees
Energy at 0K	-593.728909
Energy at 298.15K	-593.739889
HF Energy	-592.700865
Nuclear repulsion energy	286.711063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	3115	14.14
2	A	3196	3027	4.01
3	A	3178	3010	15.12
4	A	3175	3007	20.08
5	A	3087	2924	21.73
6	A	3085	2921	26.78
7	A	3063	2901	26.68
8	A	1711	1621	16.19
9	A	1543	1462	3.87
10	A	1526	1445	2.46
11	A	1504	1425	11.60
12	A	1475	1397	6.87
13	A	1452	1375	6.82
14	A	1374	1301	7.53
15	A	1344	1273	15.44
16	A	1331	1260	14.91
17	A	1113	1054	3.69
18	A	1095	1037	2.06
19	A	1029	975	3.80
20	A	962	911	2.43
21	A	787	745	2.49
22	A	732	693	0.38
23	A	515	487	0.20
24	A	347	329	0.65
25	A	253	239	0.21
26	A	130	123	0.24
27	A	3185	3016	22.22
28	A	3141	2975	7.69
29	A	3111	2946	14.27
30	A	1533	1452	11.24
31	A	1302	1233	0.23
32	A	1214	1150	3.14
33	A	1093	1035	0.88
34	A	1013	959	21.73
35	A	953	903	0.72
36	A	900	852	48.13
37	A	816	773	5.84
38	A	544	515	13.84
39	A	266	252	0.08
40	A	112	106	0.51
41	A	62	58	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	-3.797	-1.211	0.000
H2	-2.679	0.261	0.000
C3	-2.787	-0.818	0.000
H4	-1.915	-2.721	0.000
C5	-1.736	-1.646	0.000
H6	0.197	-1.699	0.882
H7	0.197	-1.699	-0.882
C8	-0.285	-1.262	0.000
S9	0.000	0.527	0.000
H10	2.159	-0.056	0.887
H11	2.159	-0.056	-0.887
C12	1.811	0.482	0.000
H13	3.451	1.886	0.000
H14	2.029	2.451	-0.884
H15	2.029	2.451	0.884
C16	2.359	1.903	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8485	1.0841	2.4128	2.1060	4.1194	4.1194	3.5118	4.1755	6.1310	6.1310	5.8576	7.8820	6.9377	6.9377	6.8986
H2	1.8485		1.0841	3.0780	2.1270	3.5903	3.5903	2.8366	2.6917	4.9280	4.9280	4.4948	6.3416	5.2667	5.2667	5.2984
C3	1.0841	1.0841		2.0931	1.3375	3.2338	3.2338	2.5402	3.0938	5.0815	5.0815	4.7775	6.7985	5.8869	5.8869	5.8206
H4	2.4128	3.0780	2.0931		1.0897	2.5066	2.5066	2.1873	3.7699	4.9480	4.9480	4.9131	7.0724	6.5639	6.5639	6.2966
C5	2.1060	2.1270	1.3375	1.0897		2.1258	2.1258	1.5008	2.7810	4.2994	4.2994	4.1363	6.2757	5.6342	5.6342	5.4190
H6	4.1194	3.5903	3.2338	2.5066	2.1258		1.7635	1.0963	2.4022	2.5589	3.1104	2.8528	4.9213	4.8683	4.5366	4.2927
H7	4.1194	3.5903	3.2338	2.5066	2.1258	1.7635		1.0963	2.4022	3.1104	2.5589	2.8528	4.9213	4.5366	4.8683	4.2927
C8	3.5118	2.8366	2.5402	2.1873	1.5008	1.0963	1.0963		1.8110	2.8660	2.8660	2.7267	4.8858	4.4637	4.4637	4.1243
S9	4.1755	2.6917	3.0938	3.7699	2.7810	2.4022	2.4022	1.8110		2.4052	2.4052	1.8113	3.7094	2.9330	2.9330	2.7313
H10	6.1310	4.9280	5.0815	4.9480	4.2994	2.5589	3.1104	2.8660	2.4052		1.7731	1.0937	2.4954	3.0722	2.5104	2.1595
H11	6.1310	4.9280	5.0815	4.9480	4.2994	3.1104	2.5589	2.8660	2.4052	1.7731		1.0937	2.4954	2.5104	3.0722	2.1595
C12	5.8576	4.4948	4.7775	4.9131	4.1363	2.8528	2.8528	2.7267	1.8113	1.0937	1.0937		2.1593	2.1697	2.1697	1.5232
H13	7.8820	6.3416	6.7985	7.0724	6.2757	4.9213	4.9213	4.8858	3.7094	2.4954	2.4954	2.1593		1.7678	1.7678	1.0924
H14	6.9377	5.2667	5.8869	6.5639	5.6342	4.8683	4.5366	4.4637	2.9330	3.0722	2.5104	2.1697	1.7678		1.7688	1.0916
H15	6.9377	5.2667	5.8869	6.5639	5.6342	4.5366	4.8683	4.4637	2.9330	2.5104	3.0722	2.1697	1.7678	1.7688		1.0916
C16	6.8986	5.2984	5.8206	6.2966	5.4190	4.2927	4.2927	4.1243	2.7313	2.1595	2.1595	1.5232	1.0924	1.0916	1.0916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.974	H1	C3	C5	120.485
H2	C3	C5	122.541	C3	C5	H4	118.815
C3	C5	C8	126.920	H4	C5	C8	114.265
C5	C8	H6	108.878	C5	C8	H7	108.878
C5	C8	S9	113.892	H6	C8	H7	107.089
H6	C8	S9	108.943	H7	C8	S9	108.943
C8	S9	C12	97.657	S9	C12	H10	109.277
S9	C12	H11	109.277	S9	C12	C16	109.684
H10	C12	H11	108.304	H10	C12	C16	110.136
H11	C12	C16	110.136	C12	C16	H13	110.192
C12	C16	H14	111.076	C12	C16	H15	111.076
H13	C16	H14	108.080	H13	C16	H15	108.080
H14	C16	H15	108.228

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H10S (3-Ethylthio-1-propene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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