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	hartrees
Energy at 0K	-592.660610
Energy at 298.15K	-592.671033
Nuclear repulsion energy	286.110301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3404	3072	22.46
2	A	3326	3002	8.80
3	A	3303	2981	22.34
4	A	3260	2942	40.04
5	A	3204	2892	33.98
6	A	3191	2880	34.06
7	A	3187	2876	28.98
8	A	1878	1695	19.53
9	A	1632	1473	1.14
10	A	1623	1465	2.81
11	A	1605	1449	9.43
12	A	1582	1428	5.36
13	A	1550	1399	1.26
14	A	1465	1322	5.11
15	A	1442	1302	8.56
16	A	1422	1284	47.66
17	A	1182	1067	4.24
18	A	1158	1045	1.20
19	A	1062	959	3.29
20	A	1002	904	2.61
21	A	825	744	1.52
22	A	759	685	2.24
23	A	544	491	0.72
24	A	361	325	0.72
25	A	263	237	0.19
26	A	135	122	0.24
27	A	3273	2954	48.37
28	A	3246	2930	3.06
29	A	3225	2911	21.77
30	A	1622	1464	6.10
31	A	1383	1248	0.01
32	A	1304	1177	1.50
33	A	1149	1037	0.00
34	A	1132	1021	8.79
35	A	1079	974	49.72
36	A	1009	911	0.52
37	A	853	770	2.90
38	A	605	546	10.69
39	A	260	235	0.12
40	A	141	127	0.64
41	A	73	66	0.21
42	A	32	29	2.13

Atom	x (Å)	y (Å)	z (Å)
H1	-3.775	-1.323	0.000
H2	-2.719	0.171	0.000
C3	-2.785	-0.902	0.000
H4	-1.867	-2.752	0.000
C5	-1.724	-1.682	0.000
H6	0.210	-1.701	0.873
H7	0.210	-1.701	-0.873
C8	-0.276	-1.274	0.000
S9	0.000	0.521	0.000
H10	2.176	0.012	0.877
H11	2.176	0.012	-0.877
C12	1.817	0.539	0.000
H13	3.418	1.979	0.000
H14	1.993	2.513	-0.879
H15	1.993	2.513	0.879
C16	2.333	1.975	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8300	1.0755	2.3838	2.0813	4.0961	4.0961	3.4991	4.2011	6.1609	6.1609	5.8936	7.9140	6.9825	6.9825	6.9408
H2	1.8300		1.0751	3.0454	2.1035	3.5838	3.5838	2.8386	2.7412	4.9750	4.9750	4.5507	6.3972	5.3346	5.3346	5.3637
C3	1.0755	1.0751		2.0661	1.3170	3.2203	3.2203	2.5369	3.1275	5.1200	5.1200	4.8225	6.8390	5.9384	5.9384	5.8708
H4	2.3838	3.0454	2.0661		1.0795	2.4855	2.4855	2.1716	3.7682	4.9750	4.9750	4.9399	7.0926	6.5871	6.5871	6.3229
C5	2.0813	2.1035	1.3170	1.0795		2.1220	2.1220	1.5050	2.7979	4.3417	4.3417	4.1804	6.3121	5.6736	5.6736	5.4620
H6	4.0961	3.5838	3.2203	2.4855	2.1220		1.7461	1.0863	2.3967	2.6077	3.1406	2.8922	4.9592	4.8995	4.5757	4.3338
H7	4.0961	3.5838	3.2203	2.4855	2.1220	1.7461		1.0863	2.3967	3.1406	2.6077	2.8922	4.9592	4.5757	4.8995	4.3338
C8	3.4991	2.8386	2.5369	2.1716	1.5050	1.0863	1.0863		1.8162	2.9039	2.9039	2.7691	4.9215	4.5011	4.5011	4.1664
S9	4.2011	2.7412	3.1275	3.7682	2.7979	2.3967	2.3967	1.8162		2.4004	2.4004	1.8171	3.7156	2.9516	2.9516	2.7485
H10	6.1609	4.9750	5.1200	4.9750	4.3417	2.6077	3.1406	2.9039	2.4004		1.7545	1.0844	2.4858	3.0608	2.5071	2.1556
H11	6.1609	4.9750	5.1200	4.9750	4.3417	3.1406	2.6077	2.9039	2.4004	1.7545		1.0844	2.4858	2.5071	3.0608	2.1556
C12	5.8936	4.5507	4.8225	4.9399	4.1804	2.8922	2.8922	2.7691	1.8171	1.0844	1.0844		2.1527	2.1673	2.1673	1.5254
H13	7.9140	6.3972	6.8390	7.0926	6.3121	4.9592	4.9592	4.9215	3.7156	2.4858	2.4858	2.1527		1.7567	1.7567	1.0853
H14	6.9825	5.3346	5.9384	6.5871	5.6736	4.8995	4.5757	4.5011	2.9516	3.0608	2.5071	2.1673	1.7567		1.7573	1.0845
H15	6.9825	5.3346	5.9384	6.5871	5.6736	4.5757	4.8995	4.5011	2.9516	2.5071	3.0608	2.1673	1.7567	1.7573		1.0845
C16	6.9408	5.3637	5.8708	6.3229	5.4620	4.3338	4.3338	4.1664	2.7485	2.1556	2.1556	1.5254	1.0853	1.0845	1.0845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.626	H1	C3	C5	120.569
H2	C3	C5	122.805	C3	C5	H4	118.780
C3	C5	C8	127.920	H4	C5	C8	113.300
C5	C8	H6	108.872	C5	C8	H7	108.872
C5	C8	S9	114.467	H6	C8	H7	106.967
H6	C8	S9	108.702	H7	C8	S9	108.702
C8	S9	C12	99.306	S9	C12	H10	109.015
S9	C12	H11	109.015	S9	C12	C16	110.327
H10	C12	H11	107.981	H10	C12	C16	110.226
H11	C12	C16	110.226	C12	C16	H13	109.943
C12	C16	H14	111.156	C12	C16	H15	111.156
H13	C16	H14	108.124	H13	C16	H15	108.124
H14	C16	H15	108.230

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

using model chemistry: HF/6-31G**

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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Number	Element	Mulliken	CHELPG
1	H	0.129	0.154
2	H	0.147	0.197
3	C	-0.285	-0.401
4	H	0.134	0.079
5	C	-0.098	-0.063
6	H	0.148	0.010
7	H	0.148	0.010
8	C	-0.399	0.211
9	S	0.132	-0.408
10	H	0.139	0.012
11	H	0.139	0.012
12	C	-0.373	0.163
13	H	0.123	-0.002
14	H	0.132	0.050
15	H	0.132	0.050
16	C	-0.350	-0.074

	x	y	z	Total
	1.391	-1.251	0.000	1.871
CHELPG
AIM
ESP

	x	y	z
x	12.729	0.956	0.000
y	0.956	10.492	0.000
z	0.000	0.000	6.682

<r²>	296.911
(<r²>)^1/2	17.231

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

using model chemistry: HF/6-31G**

States and conformations

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