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	hartrees
Energy at 0K	-594.831848
Energy at 298.15K	-594.841916
HF Energy	-594.831848
Nuclear repulsion energy	285.330103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3117	13.41
2	A	3143	3041	2.60
3	A	3122	3020	16.23
4	A	3103	3002	26.83
5	A	3093	2992	23.72
6	A	3067	2968	4.16
7	A	3034	2936	10.62
8	A	3033	2934	27.27
9	A	3031	2932	27.53
10	A	3008	2910	26.84
11	A	1707	1652	29.41
12	A	1504	1455	2.47
13	A	1493	1445	8.50
14	A	1489	1440	2.68
15	A	1467	1419	10.23
16	A	1454	1407	6.60
17	A	1415	1369	2.34
18	A	1336	1293	3.45
19	A	1318	1275	3.24
20	A	1282	1240	39.22
21	A	1270	1229	0.00
22	A	1187	1148	2.06
23	A	1088	1053	3.09
24	A	1067	1033	1.21
25	A	1047	1013	0.00
26	A	1024	991	9.16
27	A	991	958	4.98
28	A	957	926	40.16
29	A	936	905	3.45
30	A	915	886	2.35
31	A	793	767	3.24
32	A	747	723	2.61
33	A	681	659	1.67
34	A	556	538	12.98
35	A	500	484	0.39
36	A	332	321	0.55
37	A	239	231	0.15
38	A	233	225	0.08
39	A	151	146	0.56
40	A	124	120	0.22
41	A	75	72	0.10
42	A	42	41	1.55

Atom	x (Å)	y (Å)	z (Å)
H1	-3.868	-1.009	0.000
H2	-2.139	-1.645	0.000
C3	-2.808	-0.795	0.000
H4	-3.087	1.267	-0.000
C5	-2.367	0.454	-0.000
H6	-0.764	1.542	-0.878
H7	-0.764	1.542	0.878
C8	-0.942	0.915	0.000
S9	0.284	-0.443	-0.000
H10	1.812	1.201	-0.883
H11	1.812	1.201	0.883
C12	1.815	0.561	0.000
H13	3.948	0.251	0.000
H14	3.052	-0.988	0.883
H15	3.052	-0.988	-0.883
C16	3.036	-0.348	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8424	1.0813	2.4060	2.0965	4.1123	4.1123	3.5019	4.1897	6.1580	6.1580	5.8954	7.9170	6.9759	6.9759	6.9357
H2	1.8424		1.0819	3.0627	2.1119	3.5802	3.5802	2.8261	2.7040	4.9484	4.9484	4.5274	6.3755	5.3061	5.3061	5.3352
C3	1.0813	1.0819		2.0809	1.3251	3.2264	3.2264	2.5311	3.1114	5.1093	5.1093	4.8174	6.8367	5.9291	5.9291	5.8613
H4	2.4060	3.0627	2.0809		1.0862	2.4990	2.4990	2.1744	3.7800	4.9784	4.9785	4.9525	7.1088	6.5995	6.5995	6.3331
C5	2.0965	2.1119	1.3251	1.0862		2.1265	2.1265	1.4974	2.7981	4.3353	4.3353	4.1825	6.3182	5.6762	5.6762	5.4621
H6	4.1123	3.5802	3.2264	2.4990	2.1265		1.7567	1.0936	2.4104	2.5981	3.1391	2.8952	4.9644	4.9052	4.5782	4.3343
H7	4.1123	3.5802	3.2264	2.4990	2.1265	1.7567		1.0936	2.4104	3.1391	2.5981	2.8952	4.9644	4.5782	4.9052	4.3343
C8	3.5019	2.8261	2.5311	2.1744	1.4974	1.0936	1.0936		1.8293	2.9057	2.9057	2.7789	4.9350	4.5109	4.5109	4.1737
S9	4.1897	2.7040	3.1114	3.7800	2.7981	2.4104	2.4104	1.8293		2.4124	2.4124	1.8313	3.7299	2.9562	2.9562	2.7544
H10	6.1580	4.9484	5.1093	4.9784	4.3353	2.5981	3.1391	2.9057	2.4124		1.7669	1.0908	2.4999	3.0738	2.5157	2.1634
H11	6.1580	4.9484	5.1093	4.9785	4.3353	3.1391	2.5981	2.9057	2.4124	1.7669		1.0908	2.4999	2.5157	3.0738	2.1634
C12	5.8954	4.5274	4.8174	4.9525	4.1825	2.8952	2.8952	2.7789	1.8313	1.0908	1.0908		2.1563	2.1701	2.1701	1.5230
H13	7.9170	6.3755	6.8367	7.1088	6.3182	4.9644	4.9644	4.9350	3.7299	2.4999	2.4999	2.1563		1.7651	1.7651	1.0909
H14	6.9759	5.3061	5.9291	6.5995	5.6762	4.9052	4.5782	4.5109	2.9562	3.0738	2.5157	2.1701	1.7651		1.7653	1.0901
H15	6.9759	5.3061	5.9291	6.5995	5.6762	4.5782	4.9052	4.5109	2.9562	2.5157	3.0738	2.1701	1.7651	1.7653		1.0901
C16	6.9357	5.3352	5.8613	6.3331	5.4621	4.3343	4.3343	4.1737	2.7544	2.1634	2.1634	1.5230	1.0909	1.0901	1.0901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.798	H1	C3	C5	120.864
H2	C3	C5	122.338	C3	C5	H4	118.967
C3	C5	C8	127.366	H4	C5	C8	113.667
C5	C8	H6	109.319	C5	C8	H7	109.319
C5	C8	S9	114.141	H6	C8	H7	106.865
H6	C8	S9	108.472	H7	C8	S9	108.472
C8	S9	C12	98.776	S9	C12	H10	108.635
S9	C12	H11	108.635	S9	C12	C16	110.064
H10	C12	H11	108.178	H10	C12	C16	110.632
H11	C12	C16	110.632	C12	C16	H13	110.061
C12	C16	H14	111.212	C12	C16	H15	111.212
H13	C16	H14	108.056	H13	C16	H15	108.056
H14	C16	H15	108.127

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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