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	hartrees
Energy at 0K	-205.433338
Energy at 298.15K	-205.444010
HF Energy	-204.947226
Nuclear repulsion energy	194.500552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3141	32.87
2	A	3160	3043	15.38
3	A	3139	3023	22.24
4	A	3125	3009	35.02
5	A	3054	2941	31.28
6	A	3033	2921	32.16
7	A	3026	2914	38.82
8	A	1663	1602	19.21
9	A	1540	1483	4.60
10	A	1514	1458	0.88
11	A	1504	1448	10.11
12	A	1485	1431	7.22
13	A	1463	1409	8.72
14	A	1374	1323	5.88
15	A	1349	1299	15.83
16	A	1327	1278	16.30
17	A	1104	1063	4.94
18	A	1087	1047	0.97
19	A	1009	972	5.87
20	A	933	899	2.23
21	A	716	689	2.78
22	A	649	625	0.68
23	A	484	466	0.09
24	A	327	315	0.95
25	A	237	229	0.10
26	A	123	118	0.33
27	A	3142	3026	59.26
28	A	3119	3004	1.52
29	A	3096	2982	26.45
30	A	1527	1470	9.56
31	A	1299	1251	0.21
32	A	1204	1160	2.41
33	A	1084	1044	0.03
34	A	1011	974	33.64
35	A	956	921	1.47
36	A	855	824	53.75
37	A	820	790	5.25
38	A	540	520	15.42
39	A	244	235	0.09
40	A	86	83	0.55
41	A	43	42	0.74

Atom	x (Å)	y (Å)	z (Å)
H1	-3.924	-1.017	0.000
H2	-2.754	0.435	0.000
C3	-2.894	-0.649	0.000
H4	-2.056	-2.602	0.000
C5	-1.843	-1.523	0.000
H6	0.129	-1.615	0.897
H7	0.129	-1.615	-0.897
C8	-0.352	-1.181	0.000
S9	0.000	0.694	0.000
H10	2.212	0.003	0.899
H11	2.212	0.003	-0.899
C12	1.902	0.565	0.000
H13	3.625	1.919	0.000
H14	2.212	2.557	-0.895
H15	2.212	2.557	0.895
C16	2.522	1.990	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8647	1.0939	2.4503	2.1421	4.1936	4.1936	3.5758	4.2814	6.2850	6.2850	6.0376	8.1000	7.1574	7.1574	7.1130
H2	1.8647		1.0929	3.1161	2.1597	3.6489	3.6489	2.8946	2.7666	5.0651	5.0651	4.6585	6.5495	5.4742	5.4742	5.5004
C3	1.0939	1.0929		2.1254	1.3673	3.2974	3.2974	2.5969	3.1909	5.2254	5.2254	4.9478	7.0066	6.0953	6.0953	6.0247
H4	2.4503	3.1161	2.1254		1.0996	2.5592	2.5592	2.2186	3.8848	5.0800	5.0800	5.0689	7.2600	6.7550	6.7550	6.4838
C5	2.1421	2.1597	1.3673	1.0996		2.1676	2.1676	1.5295	2.8834	4.4248	4.4248	4.2879	6.4610	5.8216	5.8216	5.6029
H6	4.1936	3.6489	3.2974	2.5592	2.1676		1.7931	1.1061	2.4801	2.6376	3.1909	2.9494	5.0511	4.9953	4.6630	4.4186
H7	4.1936	3.6489	3.2974	2.5592	2.1676	1.7931		1.1061	2.4801	3.1909	2.6376	2.9494	5.0511	4.6630	4.9953	4.4186
C8	3.5758	2.8946	2.5969	2.2186	1.5295	1.1061	1.1061		1.9076	2.9638	2.9638	2.8511	5.0423	4.6202	4.6202	4.2793
S9	4.2814	2.7666	3.1909	3.8848	2.8834	2.4801	2.4801	1.9076		2.4854	2.4854	1.9067	3.8260	3.0271	3.0271	2.8351
H10	6.2850	5.0651	5.2254	5.0800	4.4248	2.6376	3.1909	2.9638	2.4854		1.7983	1.1041	2.5446	3.1211	2.5539	2.2026
H11	6.2850	5.0651	5.2254	5.0800	4.4248	3.1909	2.6376	2.9638	2.4854	1.7983		1.1041	2.5446	2.5539	3.1211	2.2026
C12	6.0376	4.6585	4.9478	5.0689	4.2879	2.9494	2.9494	2.8511	1.9067	1.1041	1.1041		2.1912	2.2063	2.2063	1.5542
H13	8.1000	6.5495	7.0066	7.2600	6.4610	5.0511	5.0511	5.0423	3.8260	2.5446	2.5446	2.1912		1.7903	1.7903	1.1054
H14	7.1574	5.4742	6.0953	6.7550	5.8216	4.9953	4.6630	4.6202	3.0271	3.1211	2.5539	2.2063	1.7903		1.7900	1.1040
H15	7.1574	5.4742	6.0953	6.7550	5.8216	4.6630	4.9953	4.6202	3.0271	2.5539	3.1211	2.2063	1.7903	1.7900		1.1040
C16	7.1130	5.5004	6.0247	6.4838	5.6029	4.4186	4.4186	4.2793	2.8351	2.2026	2.2026	1.5542	1.1054	1.1040	1.1040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.020	H1	C3	C5	120.597
H2	C3	C5	122.383	C3	C5	H4	118.584
C3	C5	C8	127.311	H4	C5	C8	114.105
C5	C8	H6	109.618	C5	C8	H7	109.618
C5	C8	S9	113.594	H6	C8	H7	108.305
H6	C8	S9	107.779	H7	C8	S9	107.779
C8	S9	C12	96.746	S9	C12	H10	108.303
S9	C12	H11	108.303	S9	C12	C16	109.582
H10	C12	H11	109.049	H10	C12	C16	110.767
H11	C12	C16	110.767	C12	C16	H13	109.798
C12	C16	H14	111.061	C12	C16	H15	111.061
H13	C16	H14	108.252	H13	C16	H15	108.252
H14	C16	H15	108.324

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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