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	hartrees
Energy at 0K	-589.661745
Energy at 298.15K	-589.671791
Nuclear repulsion energy	288.050165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3115	10.46
2	A	3085	3029	5.25
3	A	3077	3022	9.76
4	A	3074	3018	2.79
5	A	2993	2939	11.69
6	A	2969	2916	17.31
7	A	2940	2887	17.37
8	A	1699	1669	17.13
9	A	1506	1479	8.26
10	A	1478	1451	6.96
11	A	1454	1428	24.73
12	A	1433	1408	6.39
13	A	1400	1375	21.77
14	A	1315	1291	0.74
15	A	1291	1268	8.24
16	A	1246	1224	9.28
17	A	1085	1065	7.13
18	A	1064	1045	2.05
19	A	1007	989	8.28
20	A	940	923	3.81
21	A	765	751	7.02
22	A	701	688	0.04
23	A	513	504	0.27
24	A	340	334	1.17
25	A	256	252	0.41
26	A	122	120	0.30
27	A	3076	3021	11.21
28	A	3016	2962	6.17
29	A	2975	2921	9.39
30	A	1493	1466	16.23
31	A	1258	1236	0.28
32	A	1167	1146	0.26
33	A	1044	1025	0.02
34	A	990	972	13.55
35	A	928	911	53.40
36	A	898	882	12.40
37	A	800	786	10.06
38	A	543	533	20.84
39	A	249	244	0.06
40	A	164	161	0.97
41	A	67	66	0.04
42	A	29	28	1.90

Atom	x (Å)	y (Å)	z (Å)
H1	-3.796	-1.003	0.000
H2	-2.529	0.370	0.000
C3	-2.743	-0.707	0.000
H4	-1.993	-2.678	0.000
C5	-1.762	-1.604	0.000
H6	0.179	-1.725	0.892
H7	0.179	-1.725	-0.892
C8	-0.306	-1.275	0.000
S9	0.000	0.510	0.000
H10	2.155	-0.116	0.897
H11	2.155	-0.116	-0.897
C12	1.810	0.434	0.000
H13	3.463	1.842	0.000
H14	2.015	2.400	-0.895
H15	2.015	2.400	0.895
C16	2.359	1.852	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8683	1.0939	2.4612	2.1208	4.1376	4.1376	3.5010	4.0863	6.0829	6.0829	5.7875	7.7962	6.7935	6.7935	6.7853
H2	1.8683		1.0981	3.0949	2.1176	3.5381	3.5381	2.7659	2.5328	4.7935	4.7935	4.3398	6.1698	5.0568	5.0568	5.1080
C3	1.0939	1.0981		2.1090	1.3290	3.2204	3.2204	2.5026	3.0006	5.0140	5.0140	4.6940	6.7086	5.7528	5.7528	5.7081
H4	2.4612	3.0949	2.1090		1.0988	2.5345	2.5345	2.1943	3.7594	4.9567	4.9567	4.9140	7.0845	6.5311	6.5311	6.2821
C5	2.1208	2.1176	1.3290	1.0988		2.1400	2.1400	1.4931	2.7517	4.2847	4.2847	4.1126	6.2585	5.5768	5.5768	5.3787
H6	4.1376	3.5381	3.2204	2.5345	2.1400		1.7848	1.1106	2.4126	2.5473	3.1130	2.8486	4.9290	4.8558	4.5150	4.2828
H7	4.1376	3.5381	3.2204	2.5345	2.1400	1.7848		1.1106	2.4126	3.1130	2.5473	2.8486	4.9290	4.5150	4.8558	4.2828
C8	3.5010	2.7659	2.5026	2.1943	1.4931	1.1106	1.1106		1.8109	2.8637	2.8637	2.7198	4.8902	4.4380	4.4380	4.1088
S9	4.0863	2.5328	3.0006	3.7594	2.7517	2.4126	2.4126	1.8109		2.4165	2.4165	1.8120	3.7101	2.9044	2.9044	2.7146
H10	6.0829	4.7935	5.0140	4.9567	4.2847	2.5473	3.1130	2.8637	2.4165		1.7942	1.1071	2.5197	3.0925	2.5206	2.1730
H11	6.0829	4.7935	5.0140	4.9567	4.2847	3.1130	2.5473	2.8637	2.4165	1.7942		1.1071	2.5197	2.5206	3.0925	2.1730
C12	5.7875	4.3398	4.6940	4.9140	4.1126	2.8486	2.8486	2.7198	1.8120	1.1071	1.1071		2.1708	2.1704	2.1704	1.5212
H13	7.7962	6.1698	6.7086	7.0845	6.2585	4.9290	4.9290	4.8902	3.7101	2.5197	2.5197	2.1708		1.7912	1.7912	1.1036
H14	6.7935	5.0568	5.7528	6.5311	5.5768	4.8558	4.5150	4.4380	2.9044	3.0925	2.5206	2.1704	1.7912		1.7894	1.1042
H15	6.7935	5.0568	5.7528	6.5311	5.5768	4.5150	4.8558	4.4380	2.9044	2.5206	3.0925	2.1704	1.7912	1.7894		1.1042
C16	6.7853	5.1080	5.7081	6.2821	5.3787	4.2828	4.2828	4.1088	2.7146	2.1730	2.1730	1.5212	1.1036	1.1042	1.1042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.929	H1	C3	C5	121.866
H2	C3	C5	121.204	C3	C5	H4	120.316
C3	C5	C8	124.846	H4	C5	C8	114.838
C5	C8	H6	109.682	C5	C8	H7	109.682
C5	C8	S9	112.431	H6	C8	H7	106.938
H6	C8	S9	108.975	H7	C8	S9	108.975
C8	S9	C12	97.308	S9	C12	H10	109.364
S9	C12	H11	109.364	S9	C12	C16	108.744
H10	C12	H11	108.246	H10	C12	C16	110.552
H11	C12	C16	110.552	C12	C16	H13	110.590
C12	C16	H14	110.514	C12	C16	H15	110.514
H13	C16	H14	108.452	H13	C16	H15	108.452
H14	C16	H15	108.241

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

using model chemistry: LSDA/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	0.207
2	H	0.227
3	C	-0.419
4	H	0.215
5	C	-0.175
6	H	0.247
7	H	0.247
8	C	-0.654
9	S	0.200
10	H	0.234
11	H	0.234
12	C	-0.602
13	H	0.226
14	H	0.234
15	H	0.234
16	C	-0.654

	x	y	z	Total
	1.344	-1.210	0.000	1.808
CHELPG
AIM
ESP

	x	y	z
x	12.879	1.163	0.000
y	1.163	10.353	0.000
z	0.000	0.000	6.168

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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