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	hartrees
Energy at 0K	-594.610848
Energy at 298.15K	-594.620593
Nuclear repulsion energy	281.334381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3152	16.86
2	A	3073	3067	3.12
3	A	3048	3042	19.70
4	A	3026	3020	24.75
5	A	2962	2956	30.74
6	A	2959	2954	31.90
7	A	2931	2925	30.76
8	A	1645	1642	30.70
9	A	1439	1436	1.89
10	A	1421	1418	2.19
11	A	1406	1403	5.96
12	A	1393	1390	9.28
13	A	1349	1346	2.14
14	A	1288	1286	3.51
15	A	1254	1252	3.43
16	A	1214	1212	48.83
17	A	1046	1044	2.62
18	A	1026	1024	1.31
19	A	955	953	6.05
20	A	905	904	3.30
21	A	706	705	3.60
22	A	635	634	2.98
23	A	477	476	0.54
24	A	318	318	0.58
25	A	226	226	0.14
26	A	115	115	0.21
27	A	3038	3032	30.80
28	A	3002	2996	5.90
29	A	2961	2955	13.32
30	A	1426	1423	7.58
31	A	1216	1213	0.00
32	A	1124	1122	2.70
33	A	997	995	0.02
34	A	972	970	10.58
35	A	920	919	37.72
36	A	871	870	1.08
37	A	761	759	2.93
38	A	533	532	12.64
39	A	226	226	0.07
40	A	140	139	0.47
41	A	55	55	0.02
42	A	30	30	1.55

Atom	x (Å)	y (Å)	z (Å)
H1	-3.867	-1.230	0.000
H2	-2.735	0.257	0.000
C3	-2.844	-0.835	0.000
H4	-1.960	-2.752	0.000
C5	-1.784	-1.664	0.000
H6	0.173	-1.731	0.890
H7	0.173	-1.731	-0.890
C8	-0.320	-1.291	0.000
S9	0.000	0.543	0.000
H10	2.200	-0.058	0.897
H11	2.200	-0.058	-0.897
C12	1.863	0.494	0.000
H13	3.536	1.888	0.000
H14	2.105	2.484	-0.896
H15	2.105	2.484	0.896
C16	2.430	1.924	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8685	1.0966	2.4405	2.1281	4.1674	4.1674	3.5481	4.2541	6.2441	6.2441	5.9845	8.0327	7.0897	7.0897	7.0429
H2	1.8685		1.0970	3.1072	2.1432	3.6335	3.6335	2.8688	2.7502	5.0259	5.0259	4.6048	6.4795	5.4030	5.4030	5.4277
C3	1.0966	1.0970		2.1114	1.3458	3.2710	3.2710	2.5654	3.1603	5.1819	5.1819	4.8917	6.9366	6.0261	6.0261	5.9522
H4	2.4405	3.1072	2.1114		1.1025	2.5267	2.5267	2.1968	3.8337	5.0367	5.0367	5.0159	7.1927	6.6891	6.6891	6.4140
C5	2.1281	2.1432	1.3458	1.1025		2.1510	2.1510	1.5111	2.8375	4.3881	4.3881	4.2381	6.3965	5.7560	5.7560	5.5345
H6	4.1674	3.6335	3.2710	2.5267	2.1510		1.7810	1.1088	2.4482	2.6286	3.1786	2.9334	5.0202	4.9691	4.6369	4.3874
H7	4.1674	3.6335	3.2710	2.5267	2.1510	1.7810		1.1088	2.4482	3.1786	2.6286	2.9334	5.0202	4.6369	4.9691	4.3874
C8	3.5481	2.8688	2.5654	2.1968	1.5111	1.1088	1.1088		1.8612	2.9450	2.9450	2.8201	4.9970	4.5750	4.5750	4.2304
S9	4.2541	2.7502	3.1603	3.8337	2.8375	2.4482	2.4482	1.8612		2.4505	2.4505	1.8640	3.7829	3.0004	3.0004	2.7952
H10	6.2441	5.0259	5.1819	5.0367	4.3881	2.6286	3.1786	2.9450	2.4505		1.7934	1.1057	2.5250	3.1116	2.5435	2.1875
H11	6.2441	5.0259	5.1819	5.0367	4.3881	3.1786	2.6286	2.9450	2.4505	1.7934		1.1057	2.5250	2.5435	3.1116	2.1875
C12	5.9845	4.6048	4.8917	5.0159	4.2381	2.9334	2.9334	2.8201	1.8640	1.1057	1.1057		2.1769	2.1951	2.1951	1.5378
H13	8.0327	6.4795	6.9366	7.1927	6.3965	5.0202	5.0202	4.9970	3.7829	2.5250	2.5250	2.1769		1.7895	1.7895	1.1061
H14	7.0897	5.4030	6.0261	6.6891	5.7560	4.9691	4.6369	4.5750	3.0004	3.1116	2.5435	2.1951	1.7895		1.7915	1.1050
H15	7.0897	5.4030	6.0261	6.6891	5.7560	4.6369	4.9691	4.5750	3.0004	2.5435	3.1116	2.1951	1.7895	1.7915		1.1050
C16	7.0429	5.4277	5.9522	6.4140	5.5345	4.3874	4.3874	4.2304	2.7952	2.1875	2.1875	1.5378	1.1061	1.1050	1.1050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.806	H1	C3	C5	120.874
H2	C3	C5	122.320	C3	C5	H4	118.837
C3	C5	C8	127.688	H4	C5	C8	113.475
C5	C8	H6	109.415	C5	C8	H7	109.415
C5	C8	S9	114.182	H6	C8	H7	106.851
H6	C8	S9	108.359	H7	C8	S9	108.359
C8	S9	C12	98.409	S9	C12	H10	108.497
S9	C12	H11	108.497	S9	C12	C16	110.138
H10	C12	H11	108.388	H10	C12	C16	110.627
H11	C12	C16	110.627	C12	C16	H13	109.773
C12	C16	H14	111.262	C12	C16	H15	111.262
H13	C16	H14	108.060	H13	C16	H15	108.060
H14	C16	H15	108.310

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.672
2	H	-0.634
3	C	0.810
4	H	-0.822
5	C	1.297
6	H	-0.283
7	H	-0.283
8	C	0.506
9	S	0.133
10	H	-0.461
11	H	-0.461
12	C	0.814
13	H	-0.316
14	H	-0.319
15	H	-0.319
16	C	1.011

	x	y	z	Total
	1.423	-1.121	0.000	1.811
CHELPG
AIM
ESP

	x	y	z
x	16.974	1.765	0.000
y	1.765	13.967	0.000
z	0.000	0.000	10.286

<r²>	305.636
(<r²>)^1/2	17.482

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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