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	hartrees
Energy at 0K	-594.485147
Energy at 298.15K	-594.495254
HF Energy	-594.146980
Nuclear repulsion energy	286.367545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3121	13.71
2	A	3169	3040	3.44
3	A	3152	3024	15.60
4	A	3135	3008	26.41
5	A	3126	3000	22.73
6	A	3097	2971	5.93
7	A	3066	2941	13.68
8	A	3057	2933	25.32
9	A	3054	2930	26.12
10	A	3032	2909	26.53
11	A	1708	1638	23.21
12	A	1518	1456	2.17
13	A	1507	1446	8.12
14	A	1500	1440	2.59
15	A	1478	1418	9.58
16	A	1463	1404	6.36
17	A	1423	1366	2.76
18	A	1339	1285	3.30
19	A	1324	1270	3.62
20	A	1289	1237	38.08
21	A	1277	1225	0.00
22	A	1190	1142	2.04
23	A	1094	1050	2.80
24	A	1074	1031	1.76
25	A	1054	1011	0.03
26	A	1028	987	11.83
27	A	1003	962	4.23
28	A	953	915	37.33
29	A	945	907	3.03
30	A	924	887	2.56
31	A	798	765	2.99
32	A	760	729	2.47
33	A	699	670	1.05
34	A	556	533	11.79
35	A	505	484	0.30
36	A	335	322	0.53
37	A	243	233	0.16
38	A	240	230	0.11
39	A	150	144	0.53
40	A	124	119	0.20
41	A	72	69	0.11
42	A	39	37	1.50

Atom	x (Å)	y (Å)	z (Å)
H1	-3.837	-1.025	0.000
H2	-2.100	-1.639	0.000
C3	-2.781	-0.800	0.000
H4	-3.080	1.262	-0.000
C5	-2.353	0.456	-0.000
H6	-0.752	1.544	-0.879
H7	-0.752	1.544	0.879
C8	-0.931	0.921	-0.000
S9	0.278	-0.443	-0.000
H10	1.796	1.201	-0.883
H11	1.796	1.201	0.883
C12	1.799	0.563	0.000
H13	3.929	0.245	0.000
H14	3.027	-0.988	0.882
H15	3.027	-0.988	-0.882
C16	3.016	-0.350	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8422	1.0799	2.4093	2.0969	4.1101	4.1101	3.4972	4.1556	6.1211	6.1210	5.8559	7.8694	6.9204	6.9204	6.8865
H2	1.8422		1.0806	3.0621	2.1109	3.5674	3.5674	2.8143	2.6617	4.9018	4.9018	4.4784	6.3170	5.2429	5.2429	5.2766
C3	1.0799	1.0806		2.0835	1.3273	3.2227	3.2227	2.5264	3.0793	5.0727	5.0727	4.7788	6.7910	5.8773	5.8773	5.8147
H4	2.4093	3.0621	2.0835		1.0848	2.5039	2.5040	2.1754	3.7655	4.9553	4.9554	4.9288	7.0822	6.5671	6.5671	6.3052
C5	2.0969	2.1109	1.3273	1.0848		2.1260	2.1260	1.4958	2.7803	4.3069	4.3069	4.1539	6.2858	5.6397	5.6397	5.4295
H6	4.1101	3.5674	3.2227	2.5039	2.1260		1.7574	1.0924	2.4048	2.5710	3.1169	2.8715	4.9370	4.8776	4.5488	4.3079
H7	4.1101	3.5674	3.2227	2.5040	2.1260	1.7574		1.0924	2.4048	3.1169	2.5710	2.8714	4.9370	4.5488	4.8776	4.3079
C8	3.4972	2.8143	2.5264	2.1754	1.4958	1.0924	1.0924		1.8225	2.8803	2.8803	2.7539	4.9071	4.4817	4.4817	4.1467
S9	4.1556	2.6617	3.0793	3.7655	2.7803	2.4048	2.4048	1.8225		2.4060	2.4060	1.8243	3.7158	2.9380	2.9380	2.7402
H10	6.1211	4.9018	5.0727	4.9553	4.3069	2.5710	3.1169	2.8803	2.4060		1.7666	1.0897	2.4989	3.0693	2.5111	2.1617
H11	6.1210	4.9018	5.0727	4.9554	4.3069	3.1169	2.5710	2.8803	2.4060	1.7666		1.0897	2.4989	2.5111	3.0693	2.1617
C12	5.8559	4.4784	4.7788	4.9288	4.1539	2.8715	2.8714	2.7539	1.8243	1.0897	1.0897		2.1534	2.1653	2.1653	1.5208
H13	7.8694	6.3170	6.7910	7.0822	6.2858	4.9370	4.9370	4.9071	3.7158	2.4989	2.4989	2.1534		1.7640	1.7640	1.0894
H14	6.9204	5.2429	5.8773	6.5671	5.6397	4.8776	4.5488	4.4817	2.9380	3.0693	2.5111	2.1653	1.7640		1.7634	1.0886
H15	6.9204	5.2429	5.8773	6.5671	5.6397	4.5488	4.8776	4.4817	2.9380	2.5111	3.0693	2.1653	1.7640	1.7634		1.0886
C16	6.8865	5.2766	5.8147	6.3052	5.4295	4.3079	4.3079	4.1467	2.7402	2.1617	2.1617	1.5208	1.0894	1.0886	1.0886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.010	H1	C3	C5	120.838
H2	C3	C5	122.152	C3	C5	H4	119.152
C3	C5	C8	126.887	H4	C5	C8	113.961
C5	C8	H6	109.463	C5	C8	H7	109.463
C5	C8	S9	113.466	H6	C8	H7	107.100
H6	C8	S9	108.575	H7	C8	S9	108.575
C8	S9	C12	98.079	S9	C12	H10	108.684
S9	C12	H11	108.684	S9	C12	C16	109.672
H10	C12	H11	108.312	H10	C12	C16	110.716
H11	C12	C16	110.716	C12	C16	H13	110.072
C12	C16	H14	111.071	C12	C16	H15	111.071
H13	C16	H14	108.172	H13	C16	H15	108.172
H14	C16	H15	108.178

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.127
2	H	0.127
3	C	-0.294
4	H	0.136
5	C	-0.145
6	H	0.102
7	H	0.102
8	C	-0.106
9	S	-0.098
10	H	0.104
11	H	0.104
12	C	-0.167
13	H	0.104
14	H	0.107
15	H	0.107
16	C	-0.309

	x	y	z
x	15.318	0.517	0.000
y	0.517	11.649	0.000
z	0.000	0.000	8.068

<r²>	294.603
(<r²>)^1/2	17.164

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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