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	hartrees
Energy at 0K	-585.769640
Energy at 298.15K	-585.779401
Nuclear repulsion energy	286.916439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3530	3161	1.52
2	A	3465	3103	0.00
3	A	3418	3060	1.81
4	A	3371	3019	22.23
5	A	3298	2953	0.94
6	A	3277	2934	4.01
7	A	3243	2904	2.72
8	A	1837	1645	10.45
9	A	1655	1482	4.24
10	A	1636	1465	3.99
11	A	1619	1450	11.20
12	A	1531	1371	3.30
13	A	1512	1354	4.01
14	A	1412	1264	4.07
15	A	1374	1231	19.10
16	A	1368	1225	7.90
17	A	1159	1038	2.28
18	A	1123	1006	4.97
19	A	1093	979	3.30
20	A	998	894	2.40
21	A	866	776	6.28
22	A	811	727	0.39
23	A	528	473	0.79
24	A	347	310	1.07
25	A	249	223	0.25
26	A	133	119	0.08
27	A	3468	3105	0.13
28	A	3379	3026	3.66
29	A	3331	2983	2.14
30	A	1641	1470	6.73
31	A	1344	1204	0.25
32	A	1232	1103	0.01
33	A	1122	1004	0.52
34	A	1077	964	7.90
35	A	987	884	12.34
36	A	964	863	15.51
37	A	841	753	7.07
38	A	578	518	8.41
39	A	226	202	0.06
40	A	152	136	0.46
41	A	72	65	0.00
42	A	32	29	0.52

Atom	x (Å)	y (Å)	z (Å)
H1	-3.844	-0.874	0.000
H2	-2.517	0.450	0.000
C3	-2.779	-0.617	0.000
H4	-2.088	-2.617	0.000
C5	-1.823	-1.548	0.000
H6	0.126	-1.738	0.886
H7	0.126	-1.738	-0.886
C8	-0.336	-1.253	0.000
S9	0.000	0.529	0.000
H10	2.142	-0.205	0.890
H11	2.142	-0.205	-0.890
C12	1.809	0.362	0.000
H13	3.562	1.655	0.000
H14	2.168	2.323	-0.892
H15	2.168	2.323	0.892
C16	2.466	1.750	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8746	1.0962	2.4742	2.1301	4.1580	4.1580	3.5281	4.0922	6.0891	6.0891	5.7866	7.8262	6.8674	6.8674	6.8338
H2	1.8746		1.0983	3.0974	2.1153	3.5435	3.5435	2.7672	2.5186	4.7889	4.7889	4.3271	6.1977	5.1239	5.1239	5.1498
C3	1.0962	1.0983		2.1165	1.3342	3.2367	3.2367	2.5238	3.0056	5.0176	5.0176	4.6908	6.7353	5.8227	5.8227	5.7536
H4	2.4742	3.0974	2.1165		1.1016	2.5417	2.5417	2.2204	3.7763	4.9507	4.9507	4.9057	7.0837	6.5814	6.5814	6.3099
C5	2.1301	2.1153	1.3342	1.1016		2.1493	2.1493	1.5159	2.7639	4.2805	4.2805	4.1040	6.2660	5.6311	5.6311	5.4106
H6	4.1580	3.5435	3.2367	2.5417	2.1493		1.7715	1.1103	2.4368	2.5330	3.0934	2.8332	4.9094	4.8802	4.5450	4.2925
H7	4.1580	3.5435	3.2367	2.5417	2.1493	1.7715		1.1103	2.4368	3.0934	2.5330	2.8332	4.9094	4.5450	4.8802	4.2925
C8	3.5281	2.7672	2.5238	2.2204	1.5159	1.1103	1.1103		1.8136	2.8346	2.8346	2.6855	4.8636	4.4558	4.4558	4.1076
S9	4.0922	2.5186	3.0056	3.7763	2.7639	2.4368	2.4368	1.8136		2.4331	2.4331	1.8165	3.7358	2.9517	2.9517	2.7515
H10	6.0891	4.7889	5.0176	4.9507	4.2805	2.5330	3.0934	2.8346	2.4331		1.7798	1.1067	2.5033	3.0925	2.5277	2.1724
H11	6.0891	4.7889	5.0176	4.9507	4.2805	3.0934	2.5330	2.8346	2.4331	1.7798		1.1067	2.5033	2.5277	3.0925	2.1724
C12	5.7866	4.3271	4.6908	4.9057	4.1040	2.8332	2.8332	2.6855	1.8165	1.1067	1.1067		2.1782	2.1835	2.1835	1.5356
H13	7.8262	6.1977	6.7353	7.0837	6.2660	4.9094	4.9094	4.8636	3.7358	2.5033	2.5033	2.1782		1.7847	1.7847	1.1007
H14	6.8674	5.1239	5.8227	6.5814	5.6311	4.8802	4.5450	4.4558	2.9517	3.0925	2.5277	2.1835	1.7847		1.7836	1.1007
H15	6.8674	5.1239	5.8227	6.5814	5.6311	4.5450	4.8802	4.4558	2.9517	2.5277	3.0925	2.1835	1.7847	1.7836		1.1007
C16	6.8338	5.1498	5.7536	6.3099	5.4106	4.2925	4.2925	4.1076	2.7515	2.1724	2.1724	1.5356	1.1007	1.1007	1.1007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.351	H1	C3	C5	122.133
H2	C3	C5	120.516	C3	C5	H4	120.363
C3	C5	C8	124.504	H4	C5	C8	115.134
C5	C8	H6	108.864	C5	C8	H7	108.864
C5	C8	S9	111.910	H6	C8	H7	105.832
H6	C8	S9	110.583	H7	C8	S9	110.583
C8	S9	C12	95.423	S9	C12	H10	110.306
S9	C12	H11	110.306	S9	C12	C16	110.051
H10	C12	H11	107.053	H10	C12	C16	109.536
H11	C12	C16	109.536	C12	C16	H13	110.339
C12	C16	H14	110.757	C12	C16	H15	110.757
H13	C16	H14	108.330	H13	C16	H15	108.330
H14	C16	H15	108.243

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

using model chemistry: LSDA/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	0.096
2	H	0.097
3	C	-0.206
4	H	0.094
5	C	-0.099
6	H	0.099
7	H	0.099
8	C	-0.259
9	S	0.135
10	H	0.091
11	H	0.091
12	C	-0.249
13	H	0.096
14	H	0.097
15	H	0.097
16	C	-0.279

	x	y	z	Total
	0.967	-0.720	0.000	1.206
CHELPG
AIM
ESP

	x	y	z
x	7.344	0.504	0.000
y	0.504	5.677	0.000
z	0.000	0.000	2.774

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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