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	hartrees
Energy at 0K	-592.677228
Energy at 298.15K	-592.687656
Nuclear repulsion energy	286.437839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3384	3064	19.87
2	A	3308	2996	7.67
3	A	3285	2974	21.00
4	A	3242	2936	37.55
5	A	3187	2886	30.66
6	A	3174	2874	32.05
7	A	3170	2870	25.89
8	A	1866	1689	20.15
9	A	1621	1468	1.01
10	A	1612	1459	2.60
11	A	1595	1445	8.25
12	A	1573	1425	6.09
13	A	1537	1391	0.71
14	A	1451	1314	4.82
15	A	1433	1298	10.30
16	A	1408	1275	48.99
17	A	1172	1061	3.83
18	A	1147	1038	1.27
19	A	1055	955	3.06
20	A	994	900	2.68
21	A	818	741	1.43
22	A	753	682	2.23
23	A	541	490	0.78
24	A	358	324	0.53
25	A	260	236	0.20
26	A	134	121	0.30
27	A	3256	2948	42.83
28	A	3228	2923	2.19
29	A	3207	2904	18.04
30	A	1611	1459	5.62
31	A	1374	1244	0.01
32	A	1291	1169	1.72
33	A	1135	1028	1.43
34	A	1132	1025	5.80
35	A	1077	975	41.61
36	A	1002	907	0.43
37	A	846	766	2.58
38	A	604	547	9.35
39	A	258	234	0.14
40	A	146	132	0.54
41	A	75	68	0.21
42	A	37	33	2.13

Atom	x (Å)	y (Å)	z (Å)
H1	-3.768	-1.329	0.000
H2	-2.716	0.166	0.000
C3	-2.779	-0.907	0.000
H4	-1.858	-2.754	0.000
C5	-1.719	-1.683	0.000
H6	0.215	-1.698	0.873
H7	0.215	-1.698	-0.873
C8	-0.272	-1.273	0.000
S9	0.000	0.518	0.000
H10	2.173	0.017	0.878
H11	2.173	0.017	-0.878
C12	1.814	0.543	0.000
H13	3.409	1.990	0.000
H14	1.980	2.516	-0.879
H15	1.980	2.516	0.879
C16	2.323	1.981	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8286	1.0755	2.3831	2.0795	4.0948	4.0948	3.4970	4.1971	6.1546	6.1546	5.8879	7.9076	6.9716	6.9716	6.9328
H2	1.8286		1.0749	3.0437	2.1012	3.5820	3.5820	2.8367	2.7390	4.9693	4.9693	4.5458	6.3907	5.3243	5.3243	5.3561
C3	1.0755	1.0749		2.0641	1.3141	3.2180	3.2180	2.5341	3.1235	5.1134	5.1134	4.8167	6.8326	5.9279	5.9279	5.8629
H4	2.3831	3.0437	2.0641		1.0795	2.4851	2.4851	2.1698	3.7631	4.9694	4.9694	4.9348	7.0883	6.5784	6.5784	6.3166
C5	2.0795	2.1012	1.3141	1.0795		2.1224	2.1224	1.5044	2.7936	4.3369	4.3369	4.1761	6.3080	5.6650	5.6650	5.4559
H6	4.0948	3.5820	3.2180	2.4851	2.1224		1.7466	1.0864	2.3920	2.6025	3.1368	2.8880	4.9561	4.8932	4.5687	4.3290
H7	4.0948	3.5820	3.2180	2.4851	2.1224	1.7466		1.0864	2.3920	3.1368	2.6025	2.8880	4.9561	4.5687	4.8932	4.3290
C8	3.4970	2.8367	2.5341	2.1698	1.5044	1.0864	1.0864		1.8123	2.9002	2.9002	2.7657	4.9189	4.4948	4.4948	4.1621
S9	4.1971	2.7390	3.1235	3.7631	2.7936	2.3920	2.3920	1.8123		2.3964	2.3964	1.8141	3.7128	2.9467	2.9467	2.7450
H10	6.1546	4.9693	5.1134	4.9694	4.3369	2.6025	3.1368	2.9002	2.3964		1.7557	1.0845	2.4883	3.0610	2.5067	2.1564
H11	6.1546	4.9693	5.1134	4.9694	4.3369	3.1368	2.6025	2.9002	2.3964	1.7557		1.0845	2.4883	2.5067	3.0610	2.1564
C12	5.8879	4.5458	4.8167	4.9348	4.1761	2.8880	2.8880	2.7657	1.8141	1.0845	1.0845		2.1535	2.1665	2.1665	1.5254
H13	7.9076	6.3907	6.8326	7.0883	6.3080	4.9561	4.9561	4.9189	3.7128	2.4883	2.4883	2.1535		1.7582	1.7582	1.0857
H14	6.9716	5.3243	5.9279	6.5784	5.6650	4.8932	4.5687	4.4948	2.9467	3.0610	2.5067	2.1665	1.7582		1.7579	1.0849
H15	6.9716	5.3243	5.9279	6.5784	5.6650	4.5687	4.8932	4.4948	2.9467	2.5067	3.0610	2.1665	1.7582	1.7579		1.0849
C16	6.9328	5.3561	5.8629	6.3166	5.4559	4.3290	4.3290	4.1621	2.7450	2.1564	2.1564	1.5254	1.0857	1.0849	1.0849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.498	H1	C3	C5	120.648
H2	C3	C5	122.855	C3	C5	H4	118.837
C3	C5	C8	127.956	H4	C5	C8	113.207
C5	C8	H6	108.950	C5	C8	H7	108.950
C5	C8	S9	114.449	H6	C8	H7	107.000
H6	C8	S9	108.619	H7	C8	S9	108.619
C8	S9	C12	99.400	S9	C12	H10	108.919
S9	C12	H11	108.919	S9	C12	C16	110.273
H10	C12	H11	108.091	H10	C12	C16	110.293
H11	C12	C16	110.293	C12	C16	H13	109.985
C12	C16	H14	111.071	C12	C16	H15	111.071
H13	C16	H14	108.193	H13	C16	H15	108.193
H14	C16	H15	108.229

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

using model chemistry: HF/6-31G(2df,p)

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	0.148
2	H	0.168
3	C	-0.360
4	H	0.140
5	C	-0.072
6	H	0.153
7	H	0.153
8	C	-0.292
9	S	-0.087
10	H	0.145
11	H	0.145
12	C	-0.265
13	H	0.141
14	H	0.152
15	H	0.152
16	C	-0.421

	x	y	z	Total
	1.396	-1.242	0.000	1.868
CHELPG
AIM
ESP

	x	y	z
x	13.077	1.113	0.000
y	1.113	10.823	0.000
z	0.000	0.000	7.267

<r²>	296.090
(<r²>)^1/2	17.207

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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