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	hartrees
Energy at 0K	-594.352669
Energy at 298.15K	-594.362571
HF Energy	-594.352669
Nuclear repulsion energy	285.591172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3121	14.07
2	A	3075	3037	1.99
3	A	3058	3021	16.08
4	A	3050	3014	22.65
5	A	3045	3008	19.40
6	A	3000	2964	7.97
7	A	2974	2938	25.62
8	A	2963	2927	12.87
9	A	2959	2923	28.19
10	A	2933	2898	27.32
11	A	1661	1641	29.64
12	A	1452	1434	2.61
13	A	1440	1422	9.52
14	A	1433	1416	2.93
15	A	1407	1390	11.24
16	A	1397	1380	7.26
17	A	1360	1343	4.04
18	A	1286	1271	2.34
19	A	1265	1250	3.34
20	A	1228	1213	35.58
21	A	1222	1208	0.00
22	A	1135	1122	1.97
23	A	1053	1041	2.34
24	A	1034	1022	2.46
25	A	1008	996	0.04
26	A	982	970	11.01
27	A	972	961	4.99
28	A	921	910	3.68
29	A	905	894	37.21
30	A	879	869	4.42
31	A	767	758	3.72
32	A	737	728	4.16
33	A	678	670	0.81
34	A	532	526	12.31
35	A	488	482	0.17
36	A	323	319	0.59
37	A	232	229	0.09
38	A	231	228	0.17
39	A	160	158	0.61
40	A	119	117	0.20
41	A	77	76	0.08
42	A	40	40	1.42

Atom	x (Å)	y (Å)	z (Å)
H1	-3.863	-1.034	0.000
H2	-2.110	-1.655	0.000
C3	-2.797	-0.806	0.000
H4	-3.098	1.270	-0.000
C5	-2.364	0.456	-0.000
H6	-0.760	1.552	-0.885
H7	-0.760	1.552	0.885
C8	-0.937	0.918	0.000
S9	0.281	-0.436	-0.000
H10	1.809	1.207	-0.890
H11	1.809	1.207	0.890
C12	1.808	0.561	0.000
H13	3.954	0.242	0.000
H14	3.042	-1.000	0.889
H15	3.042	-1.000	-0.889
C16	3.031	-0.355	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8594	1.0902	2.4272	2.1132	4.1353	4.1352	3.5171	4.1868	6.1636	6.1636	5.8911	7.9200	6.9622	6.9622	6.9270
H2	1.8594		1.0912	3.0864	2.1259	3.5903	3.5903	2.8276	2.6836	4.9341	4.9340	4.5012	6.3535	5.2693	5.2694	5.3027
C3	1.0902	1.0912		2.0978	1.3346	3.2397	3.2397	2.5362	3.1000	5.1053	5.1053	4.8036	6.8314	5.9094	5.9094	5.8450
H4	2.4272	3.0864	2.0978		1.0952	2.5158	2.5158	2.1887	3.7850	4.9876	4.9876	4.9569	7.1259	6.6058	6.6058	6.3400
C5	2.1132	2.1259	1.3346	1.0952		2.1353	2.1353	1.5000	2.7919	4.3332	4.3332	4.1739	6.3217	5.6692	5.6692	5.4557
H6	4.1353	3.5903	3.2397	2.5158	2.1353		1.7706	1.1031	2.4127	2.5923	3.1421	2.8917	4.9717	4.9106	4.5789	4.3345
H7	4.1352	3.5903	3.2397	2.5158	2.1353	1.7706		1.1031	2.4127	3.1421	2.5923	2.8916	4.9717	4.5789	4.9106	4.3345
C8	3.5171	2.8276	2.5362	2.1887	1.5000	1.1031	1.1031		1.8221	2.9019	2.9019	2.7688	4.9377	4.5062	4.5062	4.1674
S9	4.1868	2.6836	3.1000	3.7850	2.7919	2.4127	2.4127	1.8221		2.4145	2.4145	1.8238	3.7347	2.9549	2.9549	2.7509
H10	6.1636	4.9341	5.1053	4.9876	4.3332	2.5923	3.1421	2.9019	2.4145		1.7808	1.1003	2.5145	3.0911	2.5276	2.1734
H11	6.1636	4.9340	5.1053	4.9876	4.3332	3.1421	2.5923	2.9019	2.4145	1.7808		1.1003	2.5145	2.5276	3.0911	2.1734
C12	5.8911	4.5012	4.8036	4.9569	4.1739	2.8917	2.8916	2.7688	1.8238	1.1003	1.1003		2.1690	2.1788	2.1788	1.5272
H13	7.9200	6.3535	6.8314	7.1259	6.3217	4.9717	4.9717	4.9377	3.7347	2.5145	2.5145	2.1690		1.7781	1.7781	1.0989
H14	6.9622	5.2693	5.9094	6.6058	5.6692	4.9106	4.5789	4.5062	2.9549	3.0911	2.5276	2.1788	1.7781		1.7779	1.0982
H15	6.9622	5.2694	5.9094	6.6058	5.6692	4.5789	4.9106	4.5062	2.9549	2.5276	3.0911	2.1788	1.7781	1.7779		1.0982
C16	6.9270	5.3027	5.8450	6.3400	5.4557	4.3345	4.3345	4.1674	2.7509	2.1734	2.1734	1.5272	1.0989	1.0982	1.0982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.955	H1	C3	C5	120.943
H2	C3	C5	122.103	C3	C5	H4	119.061
C3	C5	C8	126.856	H4	C5	C8	114.083
C5	C8	H6	109.282	C5	C8	H7	109.281
C5	C8	S9	114.017	H6	C8	H7	106.742
H6	C8	S9	108.633	H7	C8	S9	108.633
C8	S9	C12	98.829	S9	C12	H10	108.786
S9	C12	H11	108.786	S9	C12	C16	110.036
H10	C12	H11	108.040	H10	C12	C16	110.567
H11	C12	C16	110.567	C12	C16	H13	110.303
C12	C16	H14	111.114	C12	C16	H15	111.114
H13	C16	H14	108.054	H13	C16	H15	108.054
H14	C16	H15	108.084

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.092
2	H	0.081
3	C	-0.183
4	H	0.091
5	C	-0.161
6	H	0.091
7	H	0.091
8	C	-0.041
9	S	-0.133
10	H	0.089
11	H	0.089
12	C	-0.118
13	H	0.083
14	H	0.092
15	H	0.092
16	C	-0.252

	x	y	z	Total
	0.593	1.637	0.000	1.741
CHELPG
AIM
ESP

	x	y	z
x	16.566	0.587	0.000
y	0.587	12.273	0.000
z	0.000	0.000	8.950

<r²>	295.651
(<r²>)^1/2	17.195

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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