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	hartrees
Energy at 0K	-592.702334
Energy at 298.15K	-592.712778
Nuclear repulsion energy	286.100371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3389	3065	27.70
2	A	3314	2997	11.53
3	A	3293	2978	27.35
4	A	3247	2937	54.32
5	A	3204	2898	39.77
6	A	3190	2885	29.43
7	A	3187	2882	41.98
8	A	1859	1682	21.49
9	A	1637	1481	1.72
10	A	1628	1472	1.91
11	A	1611	1457	8.61
12	A	1581	1430	6.21
13	A	1551	1403	1.35
14	A	1470	1330	7.89
15	A	1442	1304	9.57
16	A	1426	1290	50.93
17	A	1182	1069	3.82
18	A	1158	1047	1.26
19	A	1060	959	3.35
20	A	998	902	3.02
21	A	819	740	1.61
22	A	751	679	3.26
23	A	543	491	0.74
24	A	361	326	0.64
25	A	262	237	0.23
26	A	134	122	0.26
27	A	3264	2952	66.30
28	A	3238	2929	1.13
29	A	3224	2916	26.19
30	A	1628	1473	7.61
31	A	1388	1256	0.09
32	A	1313	1187	3.64
33	A	1152	1042	0.67
34	A	1125	1018	11.62
35	A	1067	965	57.22
36	A	1009	913	0.30
37	A	855	773	4.36
38	A	605	547	14.58
39	A	261	236	0.10
40	A	144	131	0.71
41	A	75	68	0.22
42	A	37	34	2.27

Atom	x (Å)	y (Å)	z (Å)
H1	-3.777	-1.326	0.000
H2	-2.728	0.171	0.000
C3	-2.789	-0.903	0.000
H4	-1.868	-2.750	0.000
C5	-1.726	-1.680	0.000
H6	0.207	-1.695	0.872
H7	0.207	-1.695	-0.872
C8	-0.279	-1.270	0.000
S9	0.000	0.525	0.000
H10	2.172	0.007	0.877
H11	2.172	0.007	-0.877
C12	1.818	0.536	0.000
H13	3.424	1.969	0.000
H14	2.004	2.508	-0.878
H15	2.004	2.508	0.878
C16	2.339	1.968	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8282	1.0755	2.3820	2.0816	4.0952	4.0952	3.4992	4.2065	6.1596	6.1596	5.8971	7.9196	6.9932	6.9932	6.9473
H2	1.8282		1.0749	3.0446	2.1042	3.5852	3.5852	2.8416	2.7507	4.9802	4.9802	4.5604	6.4094	5.3507	5.3507	5.3764
C3	1.0755	1.0749		2.0643	1.3167	3.2191	3.2191	2.5370	3.1328	5.1191	5.1191	4.8262	6.8444	5.9482	5.9482	5.8768
H4	2.3820	3.0446	2.0643		1.0794	2.4853	2.4853	2.1712	3.7698	4.9688	4.9688	4.9378	7.0901	6.5890	6.5890	6.3211
C5	2.0816	2.1042	1.3167	1.0794		2.1206	2.1206	1.5042	2.7999	4.3369	4.3369	4.1797	6.3117	5.6771	5.6771	5.4619
H6	4.0952	3.5852	3.2191	2.4853	2.1206		1.7447	1.0850	2.3941	2.6001	3.1336	2.8872	4.9536	4.8955	4.5721	4.3275
H7	4.0952	3.5852	3.2191	2.4853	2.1206	1.7447		1.0850	2.3941	3.1336	2.6001	2.8872	4.9536	4.5721	4.8955	4.3275
C8	3.4992	2.8416	2.5370	2.1712	1.5042	1.0850	1.0850		1.8166	2.8993	2.8993	2.7675	4.9197	4.5015	4.5015	4.1641
S9	4.2065	2.7507	3.1328	3.7698	2.7999	2.3941	2.3941	1.8166		2.3987	2.3987	1.8180	3.7162	2.9536	2.9536	2.7486
H10	6.1596	4.9802	5.1191	4.9688	4.3369	2.6001	3.1336	2.8993	2.3987		1.7534	1.0833	2.4869	3.0598	2.5070	2.1542
H11	6.1596	4.9802	5.1191	4.9688	4.3369	3.1336	2.6001	2.8993	2.3987	1.7534		1.0833	2.4869	2.5070	3.0598	2.1542
C12	5.8971	4.5604	4.8262	4.9378	4.1797	2.8872	2.8872	2.7675	1.8180	1.0833	1.0833		2.1524	2.1670	2.1670	1.5237
H13	7.9196	6.4094	6.8444	7.0901	6.3117	4.9536	4.9536	4.9197	3.7162	2.4869	2.4869	2.1524		1.7543	1.7543	1.0849
H14	6.9932	5.3507	5.9482	6.5890	5.6771	4.8955	4.5721	4.5015	2.9536	3.0598	2.5070	2.1670	1.7543		1.7553	1.0839
H15	6.9932	5.3507	5.9482	6.5890	5.6771	4.5721	4.8955	4.5015	2.9536	2.5070	3.0598	2.1670	1.7543	1.7553		1.0839
C16	6.9473	5.3764	5.8768	6.3211	5.4619	4.3275	4.3275	4.1641	2.7486	2.1542	2.1542	1.5237	1.0849	1.0839	1.0839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.457	H1	C3	C5	120.621
H2	C3	C5	122.923	C3	C5	H4	118.640
C3	C5	C8	128.025	H4	C5	C8	113.335
C5	C8	H6	108.898	C5	C8	H7	108.898
C5	C8	S9	114.619	H6	C8	H7	107.039
H6	C8	S9	108.563	H7	C8	S9	108.563
C8	S9	C12	99.181	S9	C12	H10	108.887
S9	C12	H11	108.887	S9	C12	C16	110.365
H10	C12	H11	108.051	H10	C12	C16	110.298
H11	C12	C16	110.298	C12	C16	H13	110.059
C12	C16	H14	111.289	C12	C16	H15	111.289
H13	C16	H14	107.971	H13	C16	H15	107.971
H14	C16	H15	108.136

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	H	0.224	0.163	0.199
2	H	0.242	0.205	0.247
3	C	-0.465	-0.426	-0.540
4	H	0.212	0.083	0.091
5	C	-0.185	-0.072	0.063
6	H	0.240	-0.002	0.131
7	H	0.240	-0.002	0.131
8	C	-0.580	0.250	-0.216
9	S	0.136	-0.417	-0.310
10	H	0.226	-0.002	0.030
11	H	0.226	-0.002	0.030
12	C	-0.546	0.202	0.142
13	H	0.217	-0.013	0.034
14	H	0.222	0.036	0.074
15	H	0.222	0.036	0.074
16	C	-0.631	-0.041	-0.180

	x	y	z	Total
	1.442	-1.281	0.000	1.928
CHELPG
AIM
ESP	1.421	-1.269	0.000	1.905

	x	y	z
x	13.218	0.886	0.000
y	0.886	10.952	0.000
z	0.000	0.000	6.902

<r²>	297.441
(<r²>)^1/2	17.246

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

using model chemistry: HF/6-311G*

States and conformations

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