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	hartrees
Energy at 0K
Energy at 298.15K	0.008621
Nuclear repulsion energy	143.097557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2786	2960	85.10
2	A	2785	2959	38.80
3	A	2741	2912	114.65
4	A	2733	2904	62.11
5	A	2725	2895	38.82
6	A	2713	2882	21.96
7	A	2689	2857	43.23
8	A	1802	1915	12.07
9	A	1353	1437	16.56
10	A	1337	1421	83.39
11	A	1291	1371	28.02
12	A	1286	1366	2.91
13	A	1271	1350	44.61
14	A	1254	1332	34.12
15	A	1235	1312	11.00
16	A	1229	1306	3.52
17	A	1171	1244	1.57
18	A	1137	1208	3.16
19	A	1032	1096	36.38
20	A	978	1039	9.08
21	A	782	831	6.26
22	A	721	766	3.06
23	A	486	517	3.31
24	A	319	339	3.12
25	A	238	253	0.38
26	A	121	129	0.59
27	A	2694	2862	103.55
28	A	2663	2829	20.20
29	A	2658	2824	49.78
30	A	1255	1333	35.29
31	A	1140	1211	3.70
32	A	1090	1158	2.30
33	A	1041	1106	74.47
34	A	992	1054	9.79
35	A	954	1013	8.27
36	A	833	885	25.03
37	A	803	853	21.01
38	A	537	571	9.66
39	A	157	166	0.04
40	A	40	42	0.62
41	A	30	32	1.41
42	A	86i	92i	1.10

Atom	x (Å)	y (Å)	z (Å)
H1	-3.740	-1.188	0.000
H2	-2.689	0.208	0.000
C3	-2.784	-0.816	0.000
H4	-1.923	-2.682	0.000
C5	-1.728	-1.668	0.000
H6	0.199	-1.707	0.900
H7	0.199	-1.707	-0.900
C8	-0.285	-1.284	0.000
S9	0.000	0.522	0.000
H10	2.184	-0.030	0.897
H11	2.184	-0.030	-0.897
C12	1.821	0.490	0.000
H13	3.431	1.937	0.000
H14	1.988	2.460	-0.894
H15	1.988	2.460	0.894
C16	2.339	1.932	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.7473	1.0260	2.3531	2.0686	4.0736	4.0736	3.4570	4.1125	6.1025	6.1025	5.8092	7.8222	6.8502	6.8502	6.8331
H2	1.7473		1.0285	2.9901	2.1080	3.5800	3.5800	2.8296	2.7075	4.9607	4.9607	4.5193	6.3594	5.2680	5.2680	5.3155
C3	1.0260	1.0285		2.0553	1.3568	3.2403	3.2403	2.5427	3.0889	5.1090	5.1090	4.7870	6.7972	5.8575	5.8575	5.8136
H4	2.3531	2.9901	2.0553		1.0324	2.5019	2.5019	2.1538	3.7366	4.9699	4.9699	4.9071	7.0707	6.5223	6.5223	6.2810
C5	2.0686	2.1080	1.3568	1.0324		2.1269	2.1269	1.4940	2.7899	4.3350	4.3350	4.1543	6.2939	5.6265	5.6265	5.4318
H6	4.0736	3.5800	3.2403	2.5019	2.1269		1.7991	1.1055	2.4119	2.5987	3.1591	2.8758	4.9534	4.8774	4.5355	4.3166
H7	4.0736	3.5800	3.2403	2.5019	2.1269	1.7991		1.1055	2.4119	3.1591	2.5987	2.8758	4.9534	4.5355	4.8774	4.3166
C8	3.4570	2.8296	2.5427	2.1538	1.4940	1.1055	1.1055		1.8278	2.9101	2.9101	2.7534	4.9170	4.4702	4.4702	4.1500
S9	4.1125	2.7075	3.0889	3.7366	2.7899	2.4119	2.4119	1.8278		2.4245	2.4245	1.8216	3.7111	2.9173	2.9173	2.7311
H10	6.1025	4.9607	5.1090	4.9699	4.3350	2.5987	3.1591	2.9101	2.4245		1.7936	1.0984	2.4959	3.0740	2.4982	2.1629
H11	6.1025	4.9607	5.1090	4.9699	4.3350	3.1591	2.5987	2.9101	2.4245	1.7936		1.0984	2.4959	2.4982	3.0740	2.1629
C12	5.8092	4.5193	4.7870	4.9071	4.1543	2.8758	2.8758	2.7534	1.8216	1.0984	1.0984		2.1642	2.1702	2.1702	1.5319
H13	7.8222	6.3594	6.7972	7.0707	6.2939	4.9534	4.9534	4.9170	3.7111	2.4959	2.4959	2.1642		1.7760	1.7760	1.0915
H14	6.8502	5.2680	5.8575	6.5223	5.6265	4.8774	4.5355	4.4702	2.9173	3.0740	2.4982	2.1702	1.7760		1.7889	1.0966
H15	6.8502	5.2680	5.8575	6.5223	5.6265	4.5355	4.8774	4.4702	2.9173	2.4982	3.0740	2.1702	1.7760	1.7889		1.0966
C16	6.8331	5.3155	5.8136	6.2810	5.4318	4.3166	4.3166	4.1500	2.7311	2.1629	2.1629	1.5319	1.0915	1.0966	1.0966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.533	H1	C3	C5	119.849
H2	C3	C5	123.618	C3	C5	H4	118.062
C3	C5	C8	126.171	H4	C5	C8	115.768
C5	C8	H6	108.891	C5	C8	H7	108.891
C5	C8	S9	113.880	H6	C8	H7	108.922
H6	C8	S9	108.080	H7	C8	S9	108.080
C8	S9	C12	97.961	S9	C12	H10	109.774
S9	C12	H11	109.774	S9	C12	C16	108.756
H10	C12	H11	109.464	H10	C12	C16	109.529
H11	C12	C16	109.529	C12	C16	H13	110.039
C12	C16	H14	110.211	C12	C16	H15	110.211
H13	C16	H14	108.514	H13	C16	H15	108.514
H14	C16	H15	109.310

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

using model chemistry: PM6

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	0.149
2	H	0.168
3	C	-0.344
4	H	0.133
5	C	-0.081
6	H	0.163
7	H	0.163
8	C	-0.313
9	S	-0.109
10	H	0.145
11	H	0.145
12	C	-0.241
13	H	0.151
14	H	0.161
15	H	0.161
16	C	-0.451

	x	y	z	Total
	2.044	-2.458	0.000	3.197
CHELPG
AIM
ESP

	x	y	z
x	12.405	0.437	0.000
y	0.437	10.891	0.000
z	0.000	0.000	5.429

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PM6

States and conformations

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