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	hartrees
Energy at 0K	-44.376371
Energy at 298.15K	-44.386225
Nuclear repulsion energy	120.946040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3123	32.74
2	A	3155	3046	10.41
3	A	3130	3022	22.00
4	A	3115	3008	43.37
5	A	3048	2943	42.11
6	A	3045	2940	36.46
7	A	3021	2918	36.45
8	A	1717	1658	25.11
9	A	1505	1453	2.94
10	A	1487	1436	2.81
11	A	1467	1416	9.09
12	A	1437	1388	6.15
13	A	1409	1361	3.30
14	A	1316	1270	5.63
15	A	1305	1260	5.77
16	A	1272	1229	56.22
17	A	1074	1037	4.46
18	A	1049	1013	3.27
19	A	983	950	4.34
20	A	927	895	1.91
21	A	744	719	4.50
22	A	683	660	1.77
23	A	486	470	0.10
24	A	324	313	0.58
25	A	235	227	0.19
26	A	116	112	0.36
27	A	3130	3023	60.67
28	A	3095	2988	10.88
29	A	3062	2957	33.34
30	A	1492	1441	9.04
31	A	1253	1210	0.37
32	A	1160	1120	4.77
33	A	1033	997	0.43
34	A	1004	969	31.15
35	A	926	895	59.42
36	A	900	869	1.03
37	A	779	752	6.96
38	A	542	524	19.76
39	A	238	230	0.10
40	A	132	128	0.68
41	A	64	62	0.16
42	A	35	34	2.01

Atom	x (Å)	y (Å)	z (Å)
H1	-3.942	-0.933	0.000
H2	-2.713	0.475	0.000
C3	-2.897	-0.603	0.000
H4	-2.130	-2.584	0.000
C5	-1.884	-1.514	0.000
H6	0.073	-1.676	0.889
H7	0.073	-1.676	-0.889
C8	-0.393	-1.211	0.000
S9	0.000	0.596	0.000
H10	2.172	-0.080	0.895
H11	2.172	-0.080	-0.895
C12	1.846	0.477	0.000
H13	3.551	1.847	0.000
H14	2.131	2.465	-0.894
H15	2.131	2.465	0.894
C16	2.448	1.902	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8694	1.0962	2.4516	2.1384	4.1790	4.1790	3.5604	4.2283	6.2381	6.2381	5.9578	7.9924	7.0169	7.0169	6.9907
H2	1.8694		1.0941	3.1150	2.1553	3.6307	3.6307	2.8688	2.7161	4.9978	4.9978	4.5596	6.4128	5.3131	5.3131	5.3547
C3	1.0962	1.0941		2.1246	1.3621	3.2805	3.2805	2.5770	3.1352	5.1739	5.1739	4.8646	6.8977	5.9579	5.9579	5.9025
H4	2.4516	3.1150	2.1246		1.0982	2.5436	2.5436	2.2146	3.8274	5.0576	5.0576	5.0182	7.2047	6.6675	6.6675	6.4093
C5	2.1384	2.1553	1.3621	1.0982		2.1559	2.1559	1.5220	2.8285	4.3944	4.3944	4.2285	6.3903	5.7234	5.7234	5.5165
H6	4.1790	3.6307	3.2805	2.5436	2.1559		1.7787	1.1062	2.4402	2.6366	3.1837	2.9273	5.0294	4.9562	4.6242	4.3848
H7	4.1790	3.6307	3.2805	2.5436	2.1559	1.7787		1.1062	2.4402	3.1837	2.6366	2.9273	5.0294	4.6242	4.9562	4.3848
C8	3.5604	2.8688	2.5770	2.2146	1.5220	1.1062	1.1062		1.8488	2.9424	2.9424	2.8039	4.9902	4.5480	4.5480	4.2138
S9	4.2283	2.7161	3.1352	3.8274	2.8285	2.4402	2.4402	1.8488		2.4445	2.4445	1.8500	3.7650	2.9727	2.9727	2.7744
H10	6.2381	4.9978	5.1739	5.0576	4.3944	2.6366	3.1837	2.9424	2.4445		1.7904	1.1036	2.5329	3.1115	2.5457	2.1918
H11	6.2381	4.9978	5.1739	5.0576	4.3944	3.1837	2.6366	2.9424	2.4445	1.7904		1.1036	2.5329	2.5457	3.1115	2.1918
C12	5.9578	4.5596	4.8646	5.0182	4.2285	2.9273	2.9273	2.8039	1.8500	1.1036	1.1036		2.1869	2.1985	2.1985	1.5462
H13	7.9924	6.4128	6.8977	7.2047	6.3903	5.0294	5.0294	4.9902	3.7650	2.5329	2.5329	2.1869		1.7882	1.7882	1.1046
H14	7.0169	5.3131	5.9579	6.6675	5.7234	4.9562	4.6242	4.5480	2.9727	3.1115	2.5457	2.1985	1.7882		1.7877	1.1033
H15	7.0169	5.3131	5.9579	6.6675	5.7234	4.6242	4.9562	4.5480	2.9727	2.5457	3.1115	2.1985	1.7882	1.7877		1.1033
C16	6.9907	5.3547	5.9025	6.4093	5.5165	4.3848	4.3848	4.2138	2.7744	2.1918	2.1918	1.5462	1.1046	1.1033	1.1033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.188	H1	C3	C5	120.501
H2	C3	C5	122.312	C3	C5	H4	119.041
C3	C5	C8	126.549	H4	C5	C8	114.410
C5	C8	H6	109.203	C5	C8	H7	109.203
C5	C8	S9	113.744	H6	C8	H7	107.023
H6	C8	S9	108.726	H7	C8	S9	108.726
C8	S9	C12	98.589	S9	C12	H10	109.084
S9	C12	H11	109.084	S9	C12	C16	109.225
H10	C12	H11	108.418	H10	C12	C16	110.499
H11	C12	C16	110.499	C12	C16	H13	110.056
C12	C16	H14	111.046	C12	C16	H15	111.046
H13	C16	H14	108.179	H13	C16	H15	108.179
H14	C16	H15	108.233

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

using model chemistry: B3LYP/CEP-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	0.195
2	H	0.250
3	C	-0.451
4	H	0.260
5	C	-0.153
6	H	0.156
7	H	0.156
8	C	-0.353
9	S	-0.144
10	H	0.155
11	H	0.155
12	C	-0.319
13	H	0.165
14	H	0.157
15	H	0.157
16	C	-0.385

	x	y	z	Total
	1.411	-1.352	0.000	1.954
CHELPG
AIM
ESP

	x	y	z
x	13.966	1.062	0.000
y	1.062	11.109	0.000
z	0.000	0.000	6.519

<r²>	239.303
(<r²>)^1/2	15.469

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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