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	hartrees
Energy at 0K	-587.761190
Energy at 298.15K	-587.770708
Nuclear repulsion energy	280.609755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3440	3182	0.48
2	A	3368	3116	2.55
3	A	3318	3070	2.65
4	A	3290	3044	11.19
5	A	3209	2969	4.36
6	A	3183	2945	8.52
7	A	3150	2915	7.31
8	A	1781	1648	10.66
9	A	1652	1528	1.07
10	A	1631	1509	3.03
11	A	1618	1497	8.04
12	A	1529	1414	0.56
13	A	1521	1407	3.49
14	A	1402	1297	3.92
15	A	1373	1270	23.85
16	A	1355	1254	30.89
17	A	1128	1044	2.88
18	A	1107	1025	1.50
19	A	1042	964	1.91
20	A	955	884	1.02
21	A	819	758	2.94
22	A	760	703	0.10
23	A	509	471	0.10
24	A	336	310	0.51
25	A	239	221	0.13
26	A	128	119	0.03
27	A	3373	3121	4.48
28	A	3284	3039	10.03
29	A	3236	2994	9.71
30	A	1642	1519	3.10
31	A	1336	1236	0.09
32	A	1233	1141	0.01
33	A	1103	1021	0.52
34	A	1062	982	6.31
35	A	957	885	1.49
36	A	939	869	18.52
37	A	828	766	3.40
38	A	560	518	4.95
39	A	217	201	0.05
40	A	117	108	0.21
41	A	62	58	0.01
42	A	26	24	0.34

Atom	x (Å)	y (Å)	z (Å)
H1	-3.909	-1.073	0.000
H2	-2.687	0.351	0.000
C3	-2.857	-0.740	0.000
H4	-2.052	-2.710	0.000
C5	-1.836	-1.621	0.000
H6	0.145	-1.757	0.893
H7	0.145	-1.757	-0.893
C8	-0.326	-1.276	0.000
S9	0.000	0.549	0.000
H10	2.203	-0.139	0.897
H11	2.203	-0.139	-0.897
C12	1.852	0.422	0.000
H13	3.603	1.772	0.000
H14	2.189	2.424	-0.899
H15	2.189	2.424	0.899
C16	2.496	1.852	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8767	1.1037	2.4756	2.1446	4.2077	4.2077	3.5887	4.2327	6.2481	6.2481	5.9517	8.0329	7.0873	7.0873	7.0420
H2	1.8767		1.1044	3.1263	2.1484	3.6421	3.6421	2.8672	2.6947	4.9962	4.9962	4.5395	6.4486	5.3745	5.3745	5.3967
C3	1.1037	1.1044		2.1279	1.3488	3.2932	3.2932	2.5867	3.1346	5.1740	5.1740	4.8499	6.9311	6.0236	6.0236	5.9480
H4	2.4756	3.1263	2.1279		1.1096	2.5560	2.5560	2.2437	3.8515	5.0515	5.0515	5.0044	7.2155	6.7194	6.7194	6.4419
C5	2.1446	2.1484	1.3488	1.1096		2.1774	2.1774	1.5488	2.8432	4.3950	4.3950	4.2158	6.4107	5.7771	5.7771	5.5529
H6	4.2077	3.6421	3.2932	2.5560	2.1774		1.7851	1.1184	2.4772	2.6174	3.1706	2.9075	5.0203	4.9864	4.6535	4.3985
H7	4.2077	3.6421	3.2932	2.5560	2.1774	1.7851		1.1184	2.4772	3.1706	2.6174	2.9075	5.0203	4.6535	4.9864	4.3985
C8	3.5887	2.8672	2.5867	2.2437	1.5488	1.1184	1.1184		1.8541	2.9145	2.9145	2.7613	4.9727	4.5632	4.5632	4.2131
S9	4.2327	2.6947	3.1346	3.8515	2.8432	2.4772	2.4772	1.8541		2.4764	2.4764	1.8560	3.8046	3.0189	3.0189	2.8158
H10	6.2481	4.9962	5.1740	5.0515	4.3950	2.6174	3.1706	2.9145	2.4764		1.7937	1.1147	2.5332	3.1296	2.5632	2.2034
H11	6.2481	4.9962	5.1740	5.0515	4.3950	3.1706	2.6174	2.9145	2.4764	1.7937		1.1147	2.5332	2.5632	3.1296	2.2034
C12	5.9517	4.5395	4.8499	5.0044	4.2158	2.9075	2.9075	2.7613	1.8560	1.1147	1.1147		2.2114	2.2205	2.2205	1.5688
H13	8.0329	6.4486	6.9311	7.2155	6.4107	5.0203	5.0203	4.9727	3.8046	2.5332	2.5332	2.2114		1.7975	1.7975	1.1092
H14	7.0873	5.3745	6.0236	6.7194	5.7771	4.9864	4.6535	4.5632	3.0189	3.1296	2.5632	2.2205	1.7975		1.7977	1.1089
H15	7.0873	5.3745	6.0236	6.7194	5.7771	4.6535	4.9864	4.5632	3.0189	2.5632	3.1296	2.2205	1.7975	1.7977		1.1089
C16	7.0420	5.3967	5.9480	6.4419	5.5529	4.3985	4.3985	4.2131	2.8158	2.2034	2.2034	1.5688	1.1092	1.1089	1.1089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.401	H1	C3	C5	121.637
H2	C3	C5	121.962	C3	C5	H4	119.583
C3	C5	C8	126.299	H4	C5	C8	114.118
C5	C8	H6	108.371	C5	C8	H7	108.371
C5	C8	S9	113.039	H6	C8	H7	105.895
H6	C8	S9	110.441	H7	C8	S9	110.441
C8	S9	C12	96.192	S9	C12	H10	110.441
S9	C12	H11	110.441	S9	C12	C16	110.323
H10	C12	H11	107.131	H10	C12	C16	109.218
H11	C12	C16	109.218	C12	C16	H13	110.146
C12	C16	H14	110.877	C12	C16	H15	110.877
H13	C16	H14	108.270	H13	C16	H15	108.270
H14	C16	H15	108.312

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

using model chemistry: BLYP/STO-3G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.074
2	H	0.074
3	C	-0.163
4	H	0.071
5	C	-0.073
6	H	0.074
7	H	0.074
8	C	-0.215
9	S	0.148
10	H	0.067
11	H	0.067
12	C	-0.206
13	H	0.074
14	H	0.074
15	H	0.074
16	C	-0.214

	x	y	z	Total
	0.804	-0.562	0.000	0.981
CHELPG
AIM
ESP

	x	y	z
x	7.927	0.695	0.000
y	0.695	6.111	0.000
z	0.000	0.000	2.908

<r²>	302.481
(<r²>)^1/2	17.392

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

using model chemistry: BLYP/STO-3G

States and conformations

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