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	hartrees
Energy at 0K	-594.308887
Energy at 298.15K	-594.318733
Nuclear repulsion energy	284.298502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3123	23.12
2	A	3074	3042	3.00
3	A	3055	3023	22.70
4	A	3045	3013	26.72
5	A	2976	2945	28.47
6	A	2964	2933	33.56
7	A	2939	2908	32.98
8	A	1671	1654	24.91
9	A	1475	1460	3.78
10	A	1452	1437	2.22
11	A	1427	1412	12.34
12	A	1409	1394	6.46
13	A	1375	1360	5.94
14	A	1296	1282	3.75
15	A	1286	1273	8.30
16	A	1244	1231	39.98
17	A	1062	1051	3.32
18	A	1043	1032	2.25
19	A	979	968	5.85
20	A	923	913	3.27
21	A	733	725	4.92
22	A	669	662	1.59
23	A	488	483	0.26
24	A	324	321	0.77
25	A	231	229	0.20
26	A	117	116	0.25
27	A	3054	3022	31.75
28	A	3007	2975	9.89
29	A	2969	2939	19.64
30	A	1462	1447	11.42
31	A	1239	1226	0.29
32	A	1149	1137	2.81
33	A	1025	1014	1.11
34	A	978	968	17.26
35	A	896	886	15.04
36	A	882	873	30.63
37	A	777	769	7.30
38	A	529	524	16.42
39	A	244	242	0.06
40	A	145	143	0.79
41	A	61	61	0.11
42	A	31	31	1.74

Atom	x (Å)	y (Å)	z (Å)
H1	-3.830	-1.213	0.000
H2	-2.695	0.262	0.000
C3	-2.809	-0.826	0.000
H4	-1.933	-2.737	0.000
C5	-1.758	-1.653	0.000
H6	0.188	-1.717	0.886
H7	0.188	-1.717	-0.886
C8	-0.306	-1.276	0.000
S9	0.000	0.533	0.000
H10	2.180	-0.059	0.892
H11	2.180	-0.059	-0.892
C12	1.836	0.490	0.000
H13	3.490	1.893	0.000
H14	2.061	2.470	-0.890
H15	2.061	2.470	0.890
C16	2.389	1.912	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8610	1.0927	2.4339	2.1184	4.1454	4.1454	3.5255	4.2095	6.1848	6.1848	5.9165	7.9518	7.0054	7.0054	6.9602
H2	1.8610		1.0937	3.0943	2.1317	3.6069	3.6069	2.8415	2.7088	4.9664	4.9664	4.5366	6.3964	5.3196	5.3196	5.3451
C3	1.0927	1.0937		2.1021	1.3367	3.2489	3.2489	2.5431	3.1200	5.1253	5.1253	4.8271	6.8602	5.9480	5.9480	5.8745
H4	2.4339	3.0943	2.1021		1.0982	2.5147	2.5147	2.1874	3.7985	4.9885	4.9885	4.9617	7.1306	6.6234	6.6234	6.3479
C5	2.1184	2.1317	1.3367	1.0982		2.1390	2.1390	1.5009	2.8051	4.3412	4.3412	4.1844	6.3337	5.6910	5.6910	5.4689
H6	4.1454	3.6069	3.2489	2.5147	2.1390		1.7711	1.1054	2.4245	2.5916	3.1426	2.8929	4.9716	4.9190	4.5872	4.3356
H7	4.1454	3.6069	3.2489	2.5147	2.1390	1.7711		1.1054	2.4245	3.1426	2.5916	2.8929	4.9716	4.5872	4.9190	4.3356
C8	3.5255	2.8415	2.5431	2.1874	1.5009	1.1054	1.1054		1.8339	2.9075	2.9075	2.7754	4.9442	4.5199	4.5199	4.1740
S9	4.2095	2.7088	3.1200	3.7985	2.8051	2.4245	2.4245	1.8339		2.4284	2.4284	1.8361	3.7455	2.9661	2.9661	2.7585
H10	6.1848	4.9664	5.1253	4.9885	4.3412	2.5916	3.1426	2.9075	2.4284		1.7837	1.1024	2.5142	3.0964	2.5321	2.1736
H11	6.1848	4.9664	5.1253	4.9885	4.3412	3.1426	2.5916	2.9075	2.4284	1.7837		1.1024	2.5142	2.5321	3.0964	2.1736
C12	5.9165	4.5366	4.8271	4.9617	4.1844	2.8929	2.8929	2.7754	1.8361	1.1024	1.1024		2.1689	2.1830	2.1830	1.5260
H13	7.9518	6.3964	6.8602	7.1306	6.3337	4.9716	4.9716	4.9442	3.7455	2.5142	2.5142	2.1689		1.7792	1.7792	1.1012
H14	7.0054	5.3196	5.9480	6.6234	5.6910	4.9190	4.5872	4.5199	2.9661	3.0964	2.5321	2.1830	1.7792		1.7805	1.1005
H15	7.0054	5.3196	5.9480	6.6234	5.6910	4.5872	4.9190	4.5199	2.9661	2.5321	3.0964	2.1830	1.7792	1.7805		1.1005
C16	6.9602	5.3451	5.8745	6.3479	5.4689	4.3356	4.3356	4.1740	2.7585	2.1736	2.1736	1.5260	1.1012	1.1005	1.1005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.680	H1	C3	C5	121.055
H2	C3	C5	122.265	C3	C5	H4	119.057
C3	C5	C8	127.228	H4	C5	C8	113.716
C5	C8	H6	109.373	C5	C8	H7	109.373
C5	C8	S9	114.150	H6	C8	H7	106.467
H6	C8	S9	108.597	H7	C8	S9	108.597
C8	S9	C12	98.265	S9	C12	H10	108.886
S9	C12	H11	108.886	S9	C12	C16	109.918
H10	C12	H11	108.005	H10	C12	C16	110.547
H11	C12	C16	110.547	C12	C16	H13	110.244
C12	C16	H14	111.409	C12	C16	H15	111.409
H13	C16	H14	107.818	H13	C16	H15	107.818
H14	C16	H15	107.995

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

using model chemistry: PBEPBE/6-311G*

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	0.207
2	H	0.227
3	C	-0.435
4	H	0.195
5	C	-0.141
6	H	0.248
7	H	0.248
8	C	-0.629
9	S	0.157
10	H	0.236
11	H	0.236
12	C	-0.579
13	H	0.224
14	H	0.232
15	H	0.232
16	C	-0.659

	x	y	z	Total
	1.403	-1.212	0.000	1.854
CHELPG
AIM
ESP

	x	y	z
x	14.692	1.397	0.000
y	1.397	11.959	0.000
z	0.000	0.000	7.345

<r²>	298.598
(<r²>)^1/2	17.280

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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