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	hartrees
Energy at 0K	-593.603700
Energy at 298.15K
HF Energy	-592.664686
Nuclear repulsion energy	286.279863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3344	3115	16.46
2	A'	3256	3033	4.54
3	A'	3240	3018	16.85
4	A'	3218	2998	25.04
5	A'	3137	2922	24.46
6	A'	3134	2919	27.82
7	A'	3118	2904	27.47
8	A'	1763	1643	20.34
9	A'	1555	1448	2.02
10	A'	1545	1439	3.41
11	A'	1527	1423	9.27
12	A'	1507	1404	5.11
13	A'	1475	1374	2.98
14	A'	1389	1294	5.56
15	A'	1365	1272	13.87
16	A'	1352	1260	28.25
17	A'	1125	1048	1.99
18	A'	1106	1030	2.00
19	A'	1036	965	2.35
20	A'	970	903	2.18
21	A'	788	734	1.19
22	A'	734	684	0.43
23	A'	518	483	0.35
24	A'	347	324	0.60
25	A'	254	237	0.18
26	A'	131	122	0.15
27	A"	3226	3005	27.02
28	A"	3188	2970	5.59
29	A"	3161	2945	12.08
30	A"	1544	1438	8.20
31	A"	1302	1213	0.10
32	A"	1197	1115	2.85
33	A"	1087	1012	0.04
34	A"	1030	959	19.62
35	A"	956	890	0.05
36	A"	928	864	44.18
37	A"	816	760	2.11
38	A"	550	512	13.33
39	A"	251	234	0.08
40	A"	81	76	0.31
41	A"	44	41	1.22
42	A"	39i	37i	0.83

Atom	x (Å)	y (Å)	z (Å)
H1	-3.803	-1.187	0.000
H2	-2.683	0.270	0.000
C3	-2.793	-0.805	0.000
H4	-1.922	-2.707	0.000
C5	-1.748	-1.636	0.000
H6	0.182	-1.701	0.879
H7	0.182	-1.701	-0.879
C8	-0.293	-1.262	0.000
S9	0.000	0.530	0.000
H10	2.158	-0.065	0.883
H11	2.158	-0.065	-0.883
C12	1.815	0.473	0.000
H13	3.465	1.854	0.000
H14	2.054	2.437	-0.882
H15	2.054	2.437	0.882
C16	2.378	1.889	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8377	1.0795	2.4186	2.1035	4.1134	4.1134	3.5112	4.1726	6.1296	6.1296	5.8584	7.8788	6.9442	6.9442	6.9037
H2	1.8377		1.0803	3.0727	2.1234	3.5873	3.5873	2.8395	2.6956	4.9322	4.9322	4.5028	6.3492	5.2838	5.2838	5.3133
C3	1.0795	1.0803		2.0925	1.3360	3.2299	3.2299	2.5424	3.0959	5.0837	5.0837	4.7825	6.8000	5.8982	5.8982	5.8305
H4	2.4186	3.0727	2.0925		1.0844	2.4922	2.4922	2.1771	3.7641	4.9400	4.9400	4.9068	7.0582	6.5610	6.5610	6.2930
C5	2.1035	2.1234	1.3360	1.0844		2.1222	2.1222	1.5027	2.7836	4.3020	4.3020	4.1410	6.2739	5.6419	5.6419	5.4266
H6	4.1134	3.5873	3.2299	2.4922	2.1222		1.7583	1.0913	2.4048	2.5653	3.1122	2.8578	4.9181	4.8715	4.5419	4.2986
H7	4.1134	3.5873	3.2299	2.4922	2.1222	1.7583		1.0913	2.4048	3.1122	2.5653	2.8578	4.9181	4.5419	4.8715	4.2986
C8	3.5112	2.8395	2.5424	2.1771	1.5027	1.0913	1.0913		1.8160	2.8670	2.8670	2.7305	4.8819	4.4692	4.4692	4.1304
S9	4.1726	2.6956	3.0959	3.7641	2.7836	2.4048	2.4048	1.8160		2.4062	2.4062	1.8160	3.7097	2.9388	2.9388	2.7386
H10	6.1296	4.9322	5.0837	4.9400	4.3020	2.5653	3.1122	2.8670	2.4062		1.7659	1.0893	2.4837	3.0634	2.5039	2.1548
H11	6.1296	4.9322	5.0837	4.9400	4.3020	3.1122	2.5653	2.8670	2.4062	1.7659		1.0893	2.4837	2.5039	3.0634	2.1548
C12	5.8584	4.5028	4.7825	4.9068	4.1410	2.8578	2.8578	2.7305	1.8160	1.0893	1.0893		2.1514	2.1660	2.1660	1.5229
H13	7.8788	6.3492	6.8000	7.0582	6.2739	4.9181	4.9181	4.8819	3.7097	2.4837	2.4837	2.1514		1.7634	1.7634	1.0883
H14	6.9442	5.2838	5.8982	6.5610	5.6419	4.8715	4.5419	4.4692	2.9388	3.0634	2.5039	2.1660	1.7634		1.7642	1.0879
H15	6.9442	5.2838	5.8982	6.5610	5.6419	4.5419	4.8715	4.4692	2.9388	2.5039	3.0634	2.1660	1.7634	1.7642		1.0879
C16	6.9037	5.3133	5.8305	6.2930	5.4266	4.2986	4.2986	4.1304	2.7386	2.1548	2.1548	1.5229	1.0883	1.0879	1.0879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.612	H1	C3	C5	120.745
H2	C3	C5	122.643	C3	C5	H4	119.301
C3	C5	C8	127.079	H4	C5	C8	113.620
C5	C8	H6	108.755	C5	C8	H7	108.755
C5	C8	S9	113.686	H6	C8	H7	107.333
H6	C8	S9	109.061	H7	C8	S9	109.061
C8	S9	C12	97.492	S9	C12	H10	109.263
S9	C12	H11	109.263	S9	C12	C16	109.899
H10	C12	H11	108.299	H10	C12	C16	110.044
H11	C12	C16	110.044	C12	C16	H13	109.837
C12	C16	H14	111.023	C12	C16	H15	111.023
H13	C16	H14	108.255	H13	C16	H15	108.255
H14	C16	H15	108.356

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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