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	hartrees
Energy at 0K	-594.580615
Energy at 298.15K	-594.590338
Nuclear repulsion energy	281.700176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3141	22.40
2	A	3085	3062	3.56
3	A	3054	3030	23.38
4	A	3041	3018	26.19
5	A	2976	2953	28.16
6	A	2966	2943	29.51
7	A	2938	2915	30.04
8	A	1671	1658	22.33
9	A	1484	1472	1.25
10	A	1464	1453	3.78
11	A	1440	1429	7.74
12	A	1422	1411	6.15
13	A	1386	1375	0.82
14	A	1300	1290	4.22
15	A	1282	1273	10.45
16	A	1241	1232	57.41
17	A	1057	1049	4.05
18	A	1038	1030	0.81
19	A	960	953	4.94
20	A	906	899	2.46
21	A	712	706	3.91
22	A	641	636	2.54
23	A	478	474	0.41
24	A	319	317	0.76
25	A	229	227	0.16
26	A	117	116	0.26
27	A	3053	3030	31.88
28	A	3009	2986	10.59
29	A	2968	2945	21.16
30	A	1470	1459	5.61
31	A	1237	1227	0.03
32	A	1142	1133	1.45
33	A	1018	1010	0.12
34	A	987	979	11.08
35	A	899	892	27.71
36	A	889	882	2.95
37	A	775	769	4.12
38	A	529	525	9.27
39	A	239	237	0.07
40	A	134	133	0.74
41	A	57	57	0.10
42	A	15	14	1.68

Atom	x (Å)	y (Å)	z (Å)
H1	-3.859	-1.233	0.000
H2	-2.732	0.245	0.000
C3	-2.839	-0.842	0.000
H4	-1.951	-2.753	0.000
C5	-1.781	-1.668	0.000
H6	0.177	-1.730	0.886
H7	0.177	-1.730	-0.886
C8	-0.317	-1.291	0.000
S9	0.000	0.542	0.000
H10	2.201	-0.053	0.892
H11	2.201	-0.053	-0.892
C12	1.860	0.498	0.000
H13	3.523	1.903	0.000
H14	2.095	2.488	-0.891
H15	2.095	2.488	0.891
C16	2.422	1.930	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8585	1.0924	2.4396	2.1230	4.1621	4.1621	3.5427	4.2474	6.2376	6.2376	5.9755	8.0207	7.0776	7.0776	7.0322
H2	1.8585		1.0925	3.0977	2.1360	3.6257	3.6257	2.8618	2.7479	5.0213	5.0213	4.5990	6.4712	5.3969	5.3969	5.4221
C3	1.0924	1.0925		2.1067	1.3417	3.2663	3.2663	2.5615	3.1582	5.1783	5.1783	4.8865	6.9292	6.0192	6.0192	5.9464
H4	2.4396	3.0977	2.1067		1.0980	2.5220	2.5220	2.1927	3.8286	5.0319	5.0319	5.0093	7.1861	6.6804	6.6804	6.4068
C5	2.1230	2.1360	1.3417	1.0980		2.1504	2.1504	1.5122	2.8381	4.3886	4.3886	4.2370	6.3944	5.7525	5.7525	5.5326
H6	4.1621	3.6257	3.2663	2.5220	2.1504		1.7727	1.1056	2.4444	2.6280	3.1733	2.9294	5.0176	4.9623	4.6330	4.3836
H7	4.1621	3.6257	3.2663	2.5220	2.1504	1.7727		1.1056	2.4444	3.1733	2.6280	2.9294	5.0176	4.6330	4.9623	4.3836
C8	3.5427	2.8618	2.5615	2.1927	1.5122	1.1056	1.1056		1.8594	2.9438	2.9438	2.8177	4.9945	4.5704	4.5704	4.2275
S9	4.2474	2.7479	3.1582	3.8286	2.8381	2.4444	2.4444	1.8594		2.4478	2.4478	1.8607	3.7772	2.9954	2.9954	2.7915
H10	6.2376	5.0213	5.1783	5.0319	4.3886	2.6280	3.1733	2.9438	2.4478		1.7845	1.1025	2.5238	3.1057	2.5425	2.1853
H11	6.2376	5.0213	5.1783	5.0319	4.3886	3.1733	2.6280	2.9438	2.4478	1.7845		1.1025	2.5238	2.5425	3.1057	2.1853
C12	5.9755	4.5990	4.8865	5.0093	4.2370	2.9294	2.9294	2.8177	1.8607	1.1025	1.1025		2.1769	2.1926	2.1926	1.5379
H13	8.0207	6.4712	6.9292	7.1861	6.3944	5.0176	5.0176	4.9945	3.7772	2.5238	2.5238	2.1769		1.7821	1.7821	1.1020
H14	7.0776	5.3969	6.0192	6.6804	5.7525	4.9623	4.6330	4.5704	2.9954	3.1057	2.5425	2.1926	1.7821		1.7826	1.1009
H15	7.0776	5.3969	6.0192	6.6804	5.7525	4.6330	4.9623	4.5704	2.9954	2.5425	3.1057	2.1926	1.7821	1.7826		1.1009
C16	7.0322	5.4221	5.9464	6.4068	5.5326	4.3836	4.3836	4.2275	2.7915	2.1853	2.1853	1.5379	1.1020	1.1009	1.1009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.562	H1	C3	C5	121.086
H2	C3	C5	122.352	C3	C5	H4	119.087
C3	C5	C8	127.576	H4	C5	C8	113.337
C5	C8	H6	109.484	C5	C8	H7	109.484
C5	C8	S9	114.259	H6	C8	H7	106.591
H6	C8	S9	108.368	H7	C8	S9	108.368
C8	S9	C12	98.474	S9	C12	H10	108.681
S9	C12	H11	108.681	S9	C12	C16	110.085
H10	C12	H11	108.053	H10	C12	C16	110.638
H11	C12	C16	110.638	C12	C16	H13	110.005
C12	C16	H14	111.307	C12	C16	H15	111.307
H13	C16	H14	107.991	H13	C16	H15	107.991
H14	C16	H15	108.113

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

using model chemistry: BLYP/6-31G**

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	0.078
2	H	0.105
3	C	-0.202
4	H	0.071
5	C	-0.014
6	H	0.122
7	H	0.122
8	C	-0.326
9	S	0.070
10	H	0.113
11	H	0.113
12	C	-0.283
13	H	0.098
14	H	0.113
15	H	0.113
16	C	-0.295

	x	y	z	Total
	1.371	-1.173	0.000	1.804
CHELPG
AIM
ESP

<r²>	304.046
(<r²>)^1/2	17.437

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

using model chemistry: BLYP/6-31G**

States and conformations

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