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	hartrees
Energy at 0K	-593.603737
Energy at 298.15K
HF Energy	-592.730678
Nuclear repulsion energy	286.503406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3128	12.01
2	A	3206	3039	3.76
3	A	3188	3022	14.09
4	A	3178	3013	20.55
5	A	3093	2932	25.20
6	A	3090	2929	23.58
7	A	3073	2912	26.58
8	A	1707	1618	19.20
9	A	1523	1444	2.16
10	A	1508	1430	1.78
11	A	1487	1410	9.09
12	A	1474	1397	5.94
13	A	1441	1366	3.35
14	A	1355	1284	4.31
15	A	1338	1269	11.78
16	A	1319	1250	33.30
17	A	1105	1048	1.59
18	A	1085	1029	2.50
19	A	1020	967	2.77
20	A	955	905	2.18
21	A	775	735	2.03
22	A	721	683	0.88
23	A	511	484	0.32
24	A	342	324	0.57
25	A	248	235	0.15
26	A	127	121	0.13
27	A	3188	3022	23.58
28	A	3151	2986	6.02
29	A	3121	2959	13.03
30	A	1506	1427	8.52
31	A	1283	1216	0.00
32	A	1172	1111	3.16
33	A	1068	1012	0.02
34	A	1001	949	22.67
35	A	936	887	0.43
36	A	812	770	28.15
37	A	806	764	15.15
38	A	511	485	7.86
39	A	257	244	0.17
40	A	71	68	0.03
41	A	43	40	1.54
42	A	41i	39i	0.43

Atom	x (Å)	y (Å)	z (Å)
H1	-3.780	-1.179	0.000
H2	-2.687	0.245	0.000
C3	-2.812	-0.789	0.000
H4	-1.961	-2.645	0.000
C5	-1.762	-1.618	0.000
H6	0.143	-1.642	0.891
H7	0.143	-1.642	-0.891
C8	-0.334	-1.222	0.000
S9	0.000	0.564	0.000
H10	2.125	-0.122	0.891
H11	2.125	-0.122	-0.891
C12	1.808	0.421	0.000
H13	3.532	1.721	0.000
H14	2.139	2.361	-0.892
H15	2.139	2.361	0.892
C16	2.447	1.812	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.7954	1.0437	2.3353	2.0646	4.0488	4.0488	3.4464	4.1627	6.0642	6.0642	5.8127	7.8659	6.9544	6.9544	6.9081
H2	1.7954		1.0418	2.9795	2.0797	3.5159	3.5159	2.7731	2.7061	4.9072	4.9072	4.4988	6.3918	5.3446	5.3446	5.3679
C3	1.0437	1.0418		2.0411	1.3371	3.2014	3.2014	2.5156	3.1207	5.0603	5.0603	4.7759	6.8222	5.9356	5.9356	5.8670
H4	2.3353	2.9795	2.0411		1.0462	2.4951	2.4951	2.1620	3.7610	4.8841	4.8841	4.8589	7.0166	6.5319	6.5319	6.2686
C5	2.0646	2.0797	1.3371	1.0462		2.1030	2.1030	1.4825	2.8048	4.2590	4.2590	4.1115	6.2588	5.6432	5.6432	5.4296
H6	4.0488	3.5159	3.2014	2.4951	2.1030		1.7813	1.0940	2.3836	2.4978	3.0681	2.7971	4.8567	4.8152	4.4731	4.2465
H7	4.0488	3.5159	3.2014	2.4951	2.1030	1.7813		1.0940	2.3836	3.0681	2.4978	2.7971	4.8567	4.4731	4.8152	4.2465
C8	3.4464	2.7731	2.5156	2.1620	1.4825	1.0940	1.0940		1.8170	2.8367	2.8367	2.6993	4.8580	4.4435	4.4435	4.1152
S9	4.1627	2.7061	3.1207	3.7610	2.8048	2.3836	2.3836	1.8170		2.4038	2.4038	1.8138	3.7164	2.9324	2.9324	2.7467
H10	6.0642	4.9072	5.0603	4.8841	4.2590	2.4978	3.0681	2.8367	2.4038		1.7821	1.0903	2.4837	3.0565	2.4826	2.1534
H11	6.0642	4.9072	5.0603	4.8841	4.2590	3.0681	2.4978	2.8367	2.4038	1.7821		1.0903	2.4837	2.4826	3.0565	2.1534
C12	5.8127	4.4988	4.7759	4.8589	4.1115	2.7971	2.7971	2.6993	1.8138	1.0903	1.0903		2.1587	2.1604	2.1604	1.5305
H13	7.8659	6.3918	6.8222	7.0166	6.2588	4.8567	4.8567	4.8580	3.7164	2.4837	2.4837	2.1587		1.7735	1.7735	1.0889
H14	6.9544	5.3446	5.9356	6.5319	5.6432	4.8152	4.4731	4.4435	2.9324	3.0565	2.4826	2.1604	1.7735		1.7839	1.0915
H15	6.9544	5.3446	5.9356	6.5319	5.6432	4.4731	4.8152	4.4435	2.9324	2.4826	3.0565	2.1604	1.7735	1.7839		1.0915
C16	6.9081	5.3679	5.8670	6.2686	5.4296	4.2465	4.2465	4.1152	2.7467	2.1534	2.1534	1.5305	1.0889	1.0915	1.0915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	118.827	H1	C3	C5	119.761
H2	C3	C5	121.412	C3	C5	H4	117.314
C3	C5	C8	126.224	H4	C5	C8	116.462
C5	C8	H6	108.480	C5	C8	H7	108.480
C5	C8	S9	116.074	H6	C8	H7	109.009
H6	C8	S9	107.317	H7	C8	S9	107.317
C8	S9	C12	96.053	S9	C12	H10	109.182
S9	C12	H11	109.182	S9	C12	C16	110.140
H10	C12	H11	109.622	H10	C12	C16	109.351
H11	C12	C16	109.351	C12	C16	H13	109.851
C12	C16	H14	109.830	C12	C16	H15	109.830
H13	C16	H14	108.857	H13	C16	H15	108.857
H14	C16	H15	109.595

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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