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	hartrees
Energy at 0K	-594.650948
Energy at 298.15K	-594.660974
Nuclear repulsion energy	286.224578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3135	15.98
2	A	3167	3045	2.75
3	A	3154	3031	21.80
4	A	3154	3031	14.27
5	A	3147	3025	17.86
6	A	3106	2985	9.00
7	A	3067	2948	16.38
8	A	3062	2943	25.04
9	A	3053	2935	26.32
10	A	3026	2908	28.37
11	A	1740	1673	23.09
12	A	1472	1415	2.26
13	A	1458	1401	8.11
14	A	1457	1401	2.07
15	A	1434	1378	7.64
16	A	1427	1371	6.97
17	A	1387	1333	2.24
18	A	1313	1262	2.83
19	A	1297	1247	2.38
20	A	1259	1210	49.15
21	A	1245	1196	0.05
22	A	1160	1115	1.67
23	A	1087	1045	1.78
24	A	1063	1021	4.58
25	A	1027	987	0.13
26	A	1015	975	9.44
27	A	1003	964	4.35
28	A	953	916	3.94
29	A	935	899	33.09
30	A	901	866	0.94
31	A	782	752	4.36
32	A	764	734	3.57
33	A	707	680	1.00
34	A	545	524	11.21
35	A	509	489	0.27
36	A	330	317	0.62
37	A	246	236	0.36
38	A	245	235	0.08
39	A	152	146	0.68
40	A	119	114	0.20
41	A	68	65	0.04
42	A	31	30	1.34

Atom	x (Å)	y (Å)	z (Å)
H1	3.861	-1.013	0.000
H2	2.110	-1.648	0.000
C3	2.792	-0.795	0.000
H4	3.078	1.280	-0.000
C5	2.351	0.461	-0.000
H6	0.744	1.547	0.884
H7	0.744	1.547	-0.884
C8	0.926	0.913	0.000
S9	-0.279	-0.447	-0.000
H10	-1.791	1.205	0.890
H11	-1.791	1.205	-0.890
C12	-1.798	0.557	0.000
H13	-3.937	0.258	-0.000
H14	-3.035	-0.990	-0.889
H15	-3.035	-0.990	0.889
C16	-3.018	-0.344	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8621	1.0905	2.4226	2.1096	4.1293	4.1293	3.5099	4.1780	6.1363	6.1363	5.8718	7.9007	6.9528	6.9528	6.9111
H2	1.8621		1.0917	3.0834	2.1222	3.5858	3.5858	2.8212	2.6740	4.9144	4.9145	4.4867	6.3407	5.2628	5.2628	5.2914
C3	1.0905	1.0917		2.0947	1.3311	3.2349	3.2350	2.5297	3.0906	5.0793	5.0793	4.7846	6.8112	5.8977	5.8978	5.8276
H4	2.4226	3.0834	2.0947		1.0952	2.5101	2.5100	2.1828	3.7747	4.9501	4.9501	4.9286	7.0889	6.5809	6.5809	6.3084
C5	2.1096	2.1222	1.3311	1.0952		2.1319	2.1319	1.4948	2.7819	4.3014	4.3014	4.1495	6.2912	5.6482	5.6482	5.4288
H6	4.1293	3.5858	3.2349	2.5101	2.1319		1.7676	1.1032	2.4091	2.5580	3.1126	2.8672	4.9349	4.8846	4.5516	4.3023
H7	4.1293	3.5858	3.2350	2.5100	2.1319	1.7676		1.1032	2.4091	3.1126	2.5580	2.8672	4.9349	4.5516	4.8846	4.3024
C8	3.5099	2.8212	2.5297	2.1828	1.4948	1.1032	1.1032		1.8167	2.8741	2.8741	2.7468	4.9071	4.4834	4.4834	4.1396
S9	4.1780	2.6740	3.0906	3.7747	2.7819	2.4091	2.4091	1.8167		2.4098	2.4098	1.8203	3.7256	2.9465	2.9465	2.7411
H10	6.1363	4.9144	5.0793	4.9501	4.3014	2.5580	3.1126	2.8741	2.4098		1.7791	1.1008	2.5085	3.0867	2.5229	2.1672
H11	6.1363	4.9145	5.0793	4.9501	4.3014	3.1126	2.5580	2.8741	2.4098	1.7791		1.1008	2.5085	2.5229	3.0867	2.1672
C12	5.8718	4.4867	4.7846	4.9286	4.1495	2.8672	2.8672	2.7468	1.8203	1.1008	1.1008		2.1603	2.1711	2.1711	1.5170
H13	7.9007	6.3407	6.8112	7.0889	6.2912	4.9349	4.9349	4.9071	3.7256	2.5085	2.5085	2.1603		1.7781	1.7782	1.0990
H14	6.9528	5.2628	5.8977	6.5809	5.6482	4.8846	4.5516	4.4834	2.9465	3.0867	2.5229	2.1711	1.7781		1.7779	1.0988
H15	6.9528	5.2628	5.8978	6.5809	5.6482	4.5516	4.8846	4.4834	2.9465	2.5229	3.0867	2.1711	1.7782	1.7779		1.0988
C16	6.9111	5.2914	5.8276	6.3084	5.4288	4.3023	4.3024	4.1396	2.7411	2.1672	2.1672	1.5170	1.0990	1.0988	1.0988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.146	H1	C3	C5	120.862
H2	C3	C5	121.992	C3	C5	H4	119.057
C3	C5	C8	126.966	H4	C5	C8	113.977
C5	C8	H6	109.363	C5	C8	H7	109.363
C5	C8	S9	113.942	H6	C8	H7	106.473
H6	C8	S9	108.715	H7	C8	S9	108.716
C8	S9	C12	98.092	S9	C12	H10	108.659
S9	C12	H11	108.659	S9	C12	C16	110.110
H10	C12	H11	107.824	H10	C12	C16	110.757
H11	C12	C16	110.757	C12	C16	H13	110.322
C12	C16	H14	111.187	C12	C16	H15	111.189
H13	C16	H14	108.008	H13	C16	H15	108.011
H14	C16	H15	107.999

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

using model chemistry: B1B95/cc-pVDZ

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
1	H	0.029
2	H	0.042
3	C	0.003
4	H	0.008
5	C	-0.107
6	H	0.069
7	H	0.069
8	C	-0.093
9	S	-0.062
10	H	0.058
11	H	0.058
12	C	-0.173
13	H	0.038
14	H	0.048
15	H	0.048
16	C	-0.037

	x	y	z	Total
	-0.545	1.603	0.000	1.693
CHELPG
AIM
ESP

	x	y	z
x	14.519	-0.580	0.000
y	-0.580	10.917	0.000
z	0.000	0.000	6.886

<r²>	293.899
(<r²>)^1/2	17.143

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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