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	hartrees
Energy at 0K	-591.570306
Energy at 298.15K	-591.580251
Nuclear repulsion energy	281.945798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3126	15.77
2	A	3170	3047	2.13
3	A	3150	3027	11.48
4	A	3134	3012	17.07
5	A	3086	2966	14.01
6	A	3062	2943	17.31
7	A	3059	2940	15.74
8	A	1728	1661	15.05
9	A	1563	1502	5.75
10	A	1530	1471	4.96
11	A	1513	1454	15.67
12	A	1492	1434	7.62
13	A	1458	1402	12.18
14	A	1367	1314	3.19
15	A	1334	1282	8.46
16	A	1289	1239	31.15
17	A	1117	1074	6.20
18	A	1090	1048	2.25
19	A	1000	961	8.84
20	A	939	903	4.22
21	A	731	703	5.67
22	A	648	623	3.33
23	A	502	482	0.34
24	A	332	319	1.41
25	A	245	235	0.30
26	A	119	114	0.40
27	A	3159	3036	24.58
28	A	3132	3011	0.10
29	A	3105	2985	10.12
30	A	1554	1493	11.40
31	A	1304	1253	0.26
32	A	1221	1173	0.33
33	A	1063	1021	0.05
34	A	1033	993	14.11
35	A	978	940	65.01
36	A	912	876	0.73
37	A	810	779	8.25
38	A	561	539	18.39
39	A	247	238	0.06
40	A	128	123	0.92
41	A	55	53	0.12
42	A	10	9	2.29

Atom	x (Å)	y (Å)	z (Å)
H1	-3.855	-1.056	0.000
H2	-2.631	0.331	0.000
C3	-2.816	-0.739	0.000
H4	-2.051	-2.691	0.000
C5	-1.825	-1.625	0.000
H6	0.123	-1.746	0.890
H7	0.123	-1.746	-0.890
C8	-0.353	-1.317	0.000
S9	0.000	0.542	0.000
H10	2.203	-0.105	0.895
H11	2.203	-0.105	-0.895
C12	1.893	0.443	0.000
H13	3.548	1.839	0.000
H14	2.118	2.413	-0.889
H15	2.118	2.413	0.889
C16	2.451	1.867	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8501	1.0857	2.4346	2.1084	4.1344	4.1344	3.5111	4.1728	6.1968	6.1968	5.9397	7.9484	6.9638	6.9638	6.9506
H2	1.8501		1.0862	3.0778	2.1157	3.5626	3.5626	2.8112	2.6390	4.9351	4.9351	4.5247	6.3597	5.2604	5.2604	5.3090
C3	1.0857	1.0862		2.0971	1.3298	3.2324	3.2324	2.5299	3.0939	5.1377	5.1377	4.8551	6.8664	5.9220	5.9220	5.8771
H4	2.4346	3.0778	2.0971		1.0905	2.5329	2.5329	2.1846	3.8293	5.0586	5.0586	5.0379	7.2025	6.6503	6.6503	6.4075
C5	2.1084	2.1157	1.3298	1.0905		2.1452	2.1452	1.5031	2.8327	4.3967	4.3967	4.2537	6.3922	5.7127	5.7127	5.5207
H6	4.1344	3.5626	3.2324	2.5329	2.1452		1.7809	1.0973	2.4583	2.6491	3.1945	2.9521	5.0371	4.9437	4.6122	4.3895
H7	4.1344	3.5626	3.2324	2.5329	2.1452	1.7809		1.0973	2.4583	3.1945	2.6491	2.9521	5.0371	4.6122	4.9437	4.3895
C8	3.5111	2.8112	2.5299	2.1846	1.5031	1.0973	1.0973		1.8923	2.9672	2.9672	2.8534	5.0179	4.5616	4.5616	4.2433
S9	4.1728	2.6390	3.0939	3.8293	2.8327	2.4583	2.4583	1.8923		2.4644	2.4644	1.8954	3.7775	2.9624	2.9624	2.7867
H10	6.1968	4.9351	5.1377	5.0586	4.3967	2.6491	3.1945	2.9672	2.4644		1.7897	1.0942	2.5277	3.0871	2.5192	2.1801
H11	6.1968	4.9351	5.1377	5.0586	4.3967	3.1945	2.6491	2.9672	2.4644	1.7897		1.0942	2.5277	2.5192	3.0871	2.1801
C12	5.9397	4.5247	4.8551	5.0379	4.2537	2.9521	2.9521	2.8534	1.8954	1.0942	1.0942		2.1653	2.1729	2.1729	1.5300
H13	7.9484	6.3597	6.8664	7.2025	6.3922	5.0371	5.0371	5.0179	3.7775	2.5277	2.5277	2.1653		1.7789	1.7789	1.0968
H14	6.9638	5.2604	5.9220	6.6503	5.7127	4.9437	4.6122	4.5616	2.9624	3.0871	2.5192	2.1729	1.7789		1.7789	1.0953
H15	6.9638	5.2604	5.9220	6.6503	5.7127	4.6122	4.9437	4.5616	2.9624	2.5192	3.0871	2.1729	1.7789	1.7789		1.0953
C16	6.9506	5.3090	5.8771	6.4075	5.5207	4.3895	4.3895	4.2433	2.7867	2.1801	2.1801	1.5300	1.0968	1.0953	1.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.822	H1	C3	C5	121.251
H2	C3	C5	121.927	C3	C5	H4	119.771
C3	C5	C8	126.410	H4	C5	C8	113.819
C5	C8	H6	110.186	C5	C8	H7	110.186
C5	C8	S9	112.578	H6	C8	H7	108.479
H6	C8	S9	107.638	H7	C8	S9	107.638
C8	S9	C12	97.761	S9	C12	H10	108.020
S9	C12	H11	108.020	S9	C12	C16	108.415
H10	C12	H11	109.723	H10	C12	C16	111.271
H11	C12	C16	111.271	C12	C16	H13	109.944
C12	C16	H14	110.636	C12	C16	H15	110.636
H13	C16	H14	108.486	H13	C16	H15	108.486
H14	C16	H15	108.591

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

using model chemistry: B3PW91/3-21G

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	0.211
2	H	0.236
3	C	-0.426
4	H	0.222
5	C	-0.173
6	H	0.255
7	H	0.255
8	C	-0.731
9	S	0.273
10	H	0.245
11	H	0.245
12	C	-0.675
13	H	0.223
14	H	0.233
15	H	0.233
16	C	-0.627

	x	y	z	Total
	1.435	-1.372	0.000	1.986
CHELPG
AIM
ESP

<r²>	301.379
(<r²>)^1/2	17.360

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

using model chemistry: B3PW91/3-21G

States and conformations

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