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	hartrees
Energy at 0K	-591.216686
Energy at 298.15K	-591.226468
Nuclear repulsion energy	280.396333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3145	17.26
2	A	3091	3063	1.27
3	A	3069	3042	12.21
4	A	3061	3033	16.51
5	A	3006	2978	15.28
6	A	2989	2962	17.77
7	A	2976	2949	16.74
8	A	1673	1657	15.91
9	A	1524	1510	5.30
10	A	1488	1474	4.29
11	A	1470	1456	14.30
12	A	1449	1435	7.48
13	A	1413	1400	11.17
14	A	1325	1313	2.94
15	A	1287	1276	9.28
16	A	1241	1230	34.60
17	A	1082	1072	5.61
18	A	1057	1048	1.53
19	A	976	967	9.87
20	A	917	908	4.12
21	A	706	700	6.68
22	A	625	619	3.68
23	A	486	481	0.37
24	A	323	320	1.43
25	A	238	236	0.31
26	A	116	115	0.39
27	A	3082	3054	26.28
28	A	3055	3027	0.26
29	A	3020	2993	11.65
30	A	1512	1498	10.74
31	A	1264	1253	0.30
32	A	1176	1165	0.40
33	A	1027	1018	0.01
34	A	992	983	17.63
35	A	924	916	55.23
36	A	880	872	1.23
37	A	788	781	7.98
38	A	539	534	17.49
39	A	244	242	0.04
40	A	133	132	0.93
41	A	55	54	0.09
42	A	7	7	2.08

Atom	x (Å)	y (Å)	z (Å)
H1	-3.885	-1.017	0.000
H2	-2.630	0.363	0.000
C3	-2.835	-0.712	0.000
H4	-2.085	-2.689	0.000
C5	-1.846	-1.616	0.000
H6	0.113	-1.752	0.898
H7	0.113	-1.752	-0.898
C8	-0.367	-1.319	0.000
S9	0.000	0.552	0.000
H10	2.206	-0.137	0.902
H11	2.206	-0.137	-0.902
C12	1.905	0.421	0.000
H13	3.589	1.799	0.000
H14	2.156	2.396	-0.896
H15	2.156	2.396	0.896
C16	2.485	1.843	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8651	1.0935	2.4565	2.1249	4.1628	4.1628	3.5308	4.1897	6.2197	6.2197	5.9656	7.9869	6.9963	6.9963	6.9827
H2	1.8651		1.0946	3.1002	2.1289	3.5786	3.5786	2.8201	2.6370	4.9450	4.9450	4.5356	6.3830	5.2771	5.2771	5.3254
C3	1.0935	1.0946		2.1140	1.3395	3.2521	3.2521	2.5412	3.1038	5.1528	5.1528	4.8731	6.8972	5.9476	5.9476	5.9018
H4	2.4565	3.1002	2.1140		1.0989	2.5521	2.5521	2.1970	3.8536	5.0729	5.0729	5.0583	7.2342	6.6817	6.6817	6.4360
C5	2.1249	2.1289	1.3395	1.0989		2.1593	2.1593	1.5086	2.8477	4.4067	4.4067	4.2683	6.4191	5.7376	5.7376	5.5431
H6	4.1628	3.5786	3.2521	2.5521	2.1593		1.7950	1.1061	2.4757	2.6435	3.1980	2.9560	5.0497	4.9598	4.6242	4.3998
H7	4.1628	3.5786	3.2521	2.5521	2.1593	1.7950		1.1061	2.4757	3.1980	2.6435	2.9560	5.0497	4.6242	4.9598	4.3998
C8	3.5308	2.8201	2.5412	2.1970	1.5086	1.1061	1.1061		1.9071	2.9716	2.9716	2.8616	5.0373	4.5797	4.5797	4.2585
S9	4.1897	2.6370	3.1038	3.8536	2.8477	2.4757	2.4757	1.9071		2.4811	2.4811	1.9096	3.7996	2.9754	2.9754	2.8006
H10	6.2197	4.9450	5.1528	5.0729	4.4067	2.6435	3.1980	2.9716	2.4811		1.8047	1.1027	2.5450	3.1071	2.5338	2.1939
H11	6.2197	4.9450	5.1528	5.0729	4.4067	3.1980	2.6435	2.9716	2.4811	1.8047		1.1027	2.5450	2.5338	3.1071	2.1939
C12	5.9656	4.5356	4.8731	5.0583	4.2683	2.9560	2.9560	2.8616	1.9096	1.1027	1.1027		2.1763	2.1837	2.1837	1.5361
H13	7.9869	6.3830	6.8972	7.2342	6.4191	5.0497	5.0497	5.0373	3.7996	2.5450	2.5450	2.1763		1.7923	1.7923	1.1047
H14	6.9963	5.2771	5.9476	6.6817	5.7376	4.9598	4.6242	4.5797	2.9754	3.1071	2.5338	2.1837	1.7923		1.7921	1.1032
H15	6.9963	5.2771	5.9476	6.6817	5.7376	4.6242	4.9598	4.5797	2.9754	2.5338	3.1071	2.1837	1.7923	1.7921		1.1032
C16	6.9827	5.3254	5.9018	6.4360	5.5431	4.3998	4.3998	4.2585	2.8006	2.1939	2.1939	1.5361	1.1047	1.1032	1.1032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.949	H1	C3	C5	121.373
H2	C3	C5	121.677	C3	C5	H4	119.890
C3	C5	C8	126.214	H4	C5	C8	113.896
C5	C8	H6	110.395	C5	C8	H7	110.395
C5	C8	S9	112.440	H6	C8	H7	108.469
H6	C8	S9	107.498	H7	C8	S9	107.498
C8	S9	C12	97.141	S9	C12	H10	107.882
S9	C12	H11	107.882	S9	C12	C16	108.247
H10	C12	H11	109.828	H10	C12	C16	111.428
H11	C12	C16	111.428	C12	C16	H13	109.921
C12	C16	H14	110.582	C12	C16	H15	110.582
H13	C16	H14	108.535	H13	C16	H15	108.535
H14	C16	H15	108.628

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

using model chemistry: PBEPBE/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	0.198
2	H	0.224
3	C	-0.403
4	H	0.208
5	C	-0.156
6	H	0.246
7	H	0.246
8	C	-0.704
9	S	0.257
10	H	0.235
11	H	0.235
12	C	-0.647
13	H	0.216
14	H	0.225
15	H	0.225
16	C	-0.605

	x	y	z	Total
	1.411	-1.349	0.000	1.952
CHELPG
AIM
ESP

	x	y	z
x	13.438	1.378	0.000
y	1.378	10.576	0.000
z	0.000	0.000	5.947

<r²>	303.813
(<r²>)^1/2	17.430

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

using model chemistry: PBEPBE/3-21G

States and conformations

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