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	hartrees
Energy at 0K	-594.756852
Energy at 298.15K	-594.766810
HF Energy	-594.756852
Nuclear repulsion energy	285.595500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3119	19.98
2	A	3151	3041	3.54
3	A	3131	3021	21.06
4	A	3125	3015	28.98
5	A	3113	3004	25.74
6	A	3082	2974	7.32
7	A	3041	2934	28.53
8	A	3041	2934	16.62
9	A	3036	2930	26.70
10	A	3007	2901	28.04
11	A	1713	1653	21.68
12	A	1516	1463	1.13
13	A	1504	1452	5.63
14	A	1494	1442	3.30
15	A	1471	1419	8.13
16	A	1453	1403	6.47
17	A	1415	1366	0.80
18	A	1331	1285	5.45
19	A	1310	1264	7.20
20	A	1271	1227	51.43
21	A	1267	1223	0.00
22	A	1172	1131	1.68
23	A	1082	1044	2.47
24	A	1058	1021	2.07
25	A	1040	1003	0.09
26	A	1028	992	10.61
27	A	990	956	3.80
28	A	945	912	31.75
29	A	936	903	2.62
30	A	915	883	0.46
31	A	782	755	3.13
32	A	749	723	3.28
33	A	691	667	1.45
34	A	545	526	9.24
35	A	493	475	0.37
36	A	322	311	0.66
37	A	237	229	0.12
38	A	229	221	0.16
39	A	147	142	0.64
40	A	116	112	0.28
41	A	72	70	0.12
42	A	32	30	1.82

Atom	x (Å)	y (Å)	z (Å)
H1	-3.852	-1.032	0.000
H2	-2.111	-1.650	0.000
C3	-2.791	-0.803	0.000
H4	-3.085	1.269	-0.000
C5	-2.360	0.455	-0.000
H6	-0.751	1.551	-0.883
H7	-0.751	1.551	0.883
C8	-0.934	0.923	-0.000
S9	0.278	-0.441	-0.000
H10	1.802	1.205	-0.888
H11	1.802	1.205	0.888
C12	1.805	0.563	0.000
H13	3.943	0.245	0.000
H14	3.037	-0.996	0.886
H15	3.038	-0.996	-0.886
C16	3.026	-0.354	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8470	1.0850	2.4258	2.1068	4.1306	4.1305	3.5126	4.1719	6.1441	6.1441	5.8773	7.8984	6.9460	6.9461	6.9113
H2	1.8470		1.0859	3.0770	2.1197	3.5873	3.5872	2.8294	2.6771	4.9235	4.9235	4.4978	6.3432	5.2649	5.2649	5.2980
C3	1.0850	1.0859		2.0931	1.3304	3.2372	3.2372	2.5359	3.0905	5.0903	5.0903	4.7949	6.8149	5.8987	5.8987	5.8347
H4	2.4258	3.0770	2.0931		1.0899	2.5105	2.5105	2.1786	3.7730	4.9668	4.9668	4.9404	7.1018	6.5877	6.5877	6.3231
C5	2.1068	2.1197	1.3304	1.0899		2.1366	2.1366	1.5009	2.7862	4.3204	4.3204	4.1662	6.3060	5.6588	5.6588	5.4466
H6	4.1306	3.5873	3.2372	2.5105	2.1366		1.7651	1.0980	2.4099	2.5764	3.1260	2.8791	4.9517	4.8958	4.5651	4.3220
H7	4.1305	3.5872	3.2372	2.5105	2.1366	1.7651		1.0980	2.4099	3.1259	2.5764	2.8791	4.9517	4.5651	4.8958	4.3220
C8	3.5126	2.8294	2.5359	2.1786	1.5009	1.0980	1.0980		1.8252	2.8895	2.8895	2.7623	4.9235	4.4988	4.4988	4.1611
S9	4.1719	2.6771	3.0905	3.7730	2.7862	2.4099	2.4099	1.8252		2.4120	2.4120	1.8277	3.7283	2.9507	2.9507	2.7495
H10	6.1441	4.9235	5.0903	4.9668	4.3204	2.5764	3.1259	2.8895	2.4120		1.7754	1.0950	2.5086	3.0847	2.5235	2.1720
H11	6.1441	4.9235	5.0903	4.9668	4.3204	3.1260	2.5764	2.8895	2.4120	1.7754		1.0950	2.5086	2.5235	3.0847	2.1720
C12	5.8773	4.4978	4.7949	4.9404	4.1662	2.8791	2.8791	2.7623	1.8277	1.0950	1.0950		2.1613	2.1760	2.1760	1.5276
H13	7.8984	6.3432	6.8149	7.1018	6.3060	4.9517	4.9517	4.9235	3.7283	2.5086	2.5086	2.1613		1.7732	1.7732	1.0950
H14	6.9460	5.2649	5.8987	6.5877	5.6588	4.8958	4.5651	4.4988	2.9507	3.0847	2.5235	2.1760	1.7732		1.7726	1.0941
H15	6.9461	5.2649	5.8987	6.5877	5.6588	4.5651	4.8958	4.4988	2.9507	2.5235	3.0847	2.1760	1.7732	1.7726		1.0941
C16	6.9113	5.2980	5.8347	6.3231	5.4466	4.3220	4.3220	4.1611	2.7495	2.1720	2.1720	1.5276	1.0950	1.0941	1.0941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.599	H1	C3	C5	121.103
H2	C3	C5	122.298	C3	C5	H4	119.388
C3	C5	C8	127.084	H4	C5	C8	113.528
C5	C8	H6	109.626	C5	C8	H7	109.626
C5	C8	S9	113.436	H6	C8	H7	106.984
H6	C8	S9	108.479	H7	C8	S9	108.479
C8	S9	C12	98.257	S9	C12	H10	108.620
S9	C12	H11	108.620	S9	C12	C16	109.735
H10	C12	H11	108.318	H10	C12	C16	110.743
H11	C12	C16	110.743	C12	C16	H13	109.898
C12	C16	H14	111.120	C12	C16	H15	111.120
H13	C16	H14	108.197	H13	C16	H15	108.197
H14	C16	H15	108.207

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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