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	hartrees
Energy at 0K	-43.563466
Energy at 298.15K	-43.573982
HF Energy	-43.058206
Nuclear repulsion energy	119.500682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3130	33.73
2	A	3107	3032	12.40
3	A	3085	3011	25.11
4	A	3075	3001	38.30
5	A	2999	2927	33.12
6	A	2982	2910	32.21
7	A	2974	2902	41.09
8	A	1643	1603	18.27
9	A	1521	1485	3.28
10	A	1504	1468	0.43
11	A	1494	1458	9.27
12	A	1470	1435	6.00
13	A	1457	1422	5.74
14	A	1359	1326	7.96
15	A	1335	1303	21.56
16	A	1313	1281	23.06
17	A	1095	1069	2.98
18	A	1078	1052	1.14
19	A	1003	978	5.46
20	A	931	908	2.61
21	A	716	699	3.08
22	A	653	637	1.65
23	A	483	472	0.27
24	A	317	310	0.95
25	A	235	230	0.14
26	A	118	116	0.24
27	A	3094	3020	55.21
28	A	3069	2996	0.75
29	A	3053	2979	23.16
30	A	1507	1471	9.12
31	A	1277	1246	0.01
32	A	1164	1136	4.01
33	A	1068	1042	0.10
34	A	987	963	31.03
35	A	945	923	0.12
36	A	818	799	50.29
37	A	797	778	1.32
38	A	519	507	10.16
39	A	245	239	0.09
40	A	46	45	0.00
41	A	4	3	2.12

Atom	x (Å)	y (Å)	z (Å)
H1	-4.009	-0.832	0.000
H2	-2.750	0.542	0.000
C3	-2.958	-0.531	0.000
H4	-2.236	-2.537	0.000
C5	-1.964	-1.472	0.000
H6	0.003	-1.671	0.898
H7	0.003	-1.671	-0.898
C8	-0.452	-1.217	0.000
S9	0.000	0.643	0.000
H10	2.178	-0.149	0.901
H11	2.178	-0.149	-0.901
C12	1.899	0.422	0.000
H13	3.672	1.710	0.000
H14	2.286	2.400	-0.894
H15	2.286	2.400	0.894
C16	2.574	1.823	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8632	1.0928	2.4595	2.1424	4.1961	4.1961	3.5772	4.2715	6.2891	6.2891	6.0390	8.0900	7.1320	7.1320	7.0981
H2	1.8632		1.0929	3.1214	2.1622	3.6450	3.6450	2.8942	2.7523	5.0573	5.0573	4.6505	6.5273	5.4419	5.4419	5.4764
C3	1.0928	1.0929		2.1320	1.3691	3.2981	3.2981	2.5983	3.1827	5.2286	5.2286	4.9495	6.9983	6.0737	6.0737	6.0124
H4	2.4595	3.1214	2.1320		1.0985	2.5634	2.5634	2.2183	3.8869	5.0986	5.0986	5.0842	7.2752	6.7539	6.7539	6.4918
C5	2.1424	2.1622	1.3691	1.0985		2.1720	2.1720	1.5332	2.8865	4.4408	4.4408	4.3024	6.4721	5.8186	5.8186	5.6086
H6	4.1961	3.6450	3.2981	2.5634	2.1720		1.7958	1.1043	2.4815	2.6542	3.2061	2.9627	5.0683	4.9989	4.6668	4.4296
H7	4.1961	3.6450	3.2981	2.5634	2.1720	1.7958		1.1043	2.4815	3.2061	2.6542	2.9627	5.0683	4.6668	4.9989	4.4296
C8	3.5772	2.8942	2.5983	2.2183	1.5332	1.1043	1.1043		1.9144	2.9786	2.9786	2.8663	5.0572	4.6241	4.6241	4.2901
S9	4.2715	2.7523	3.1827	3.8869	2.8865	2.4815	2.4815	1.9144		2.4861	2.4861	1.9113	3.8235	3.0185	3.0185	2.8318
H10	6.2891	5.0573	5.2286	5.0986	4.4408	2.6542	3.2061	2.9786	2.4861		1.8011	1.1023	2.5485	3.1187	2.5509	2.2037
H11	6.2891	5.0573	5.2286	5.0986	4.4408	3.2061	2.6542	2.9786	2.4861	1.8011		1.1023	2.5485	2.5509	3.1187	2.2037
C12	6.0390	4.6505	4.9495	5.0842	4.3024	2.9627	2.9627	2.8663	1.9113	1.1023	1.1023		2.1911	2.2045	2.2045	1.5553
H13	8.0900	6.5273	6.9983	7.2752	6.4721	5.0683	5.0683	5.0572	3.8235	2.5485	2.5485	2.1911		1.7877	1.7877	1.1035
H14	7.1320	5.4419	6.0737	6.7539	5.8186	4.9989	4.6668	4.6241	3.0185	3.1187	2.5509	2.2045	1.7877		1.7875	1.1020
H15	7.1320	5.4419	6.0737	6.7539	5.8186	4.6668	4.9989	4.6241	3.0185	2.5509	3.1187	2.2045	1.7877	1.7875		1.1020
C16	7.0981	5.4764	6.0124	6.4918	5.6086	4.4296	4.4296	4.2901	2.8318	2.2037	2.2037	1.5553	1.1035	1.1020	1.1020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.964	H1	C3	C5	120.564
H2	C3	C5	122.472	C3	C5	H4	119.128
C3	C5	C8	126.992	H4	C5	C8	113.879
C5	C8	H6	109.809	C5	C8	H7	109.809
C5	C8	S9	113.238	H6	C8	H7	108.802
H6	C8	S9	107.529	H7	C8	S9	107.529
C8	S9	C12	97.047	S9	C12	H10	108.152
S9	C12	H11	108.152	S9	C12	C16	109.116
H10	C12	H11	109.570	H10	C12	C16	110.884
H11	C12	C16	110.884	C12	C16	H13	109.826
C12	C16	H14	110.966	C12	C16	H15	110.966
H13	C16	H14	108.303	H13	C16	H15	108.303
H14	C16	H15	108.393

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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