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	hartrees
Energy at 0K	-43.181787
Energy at 298.15K	-43.192171
Nuclear repulsion energy	122.250664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3401	3073	29.37
2	A	3319	2998	13.24
3	A	3300	2981	27.00
4	A	3257	2942	57.92
5	A	3209	2899	49.21
6	A	3196	2888	31.15
7	A	3187	2879	47.21
8	A	1832	1655	25.27
9	A	1635	1477	1.08
10	A	1625	1468	2.16
11	A	1612	1456	8.87
12	A	1570	1419	5.34
13	A	1548	1398	0.68
14	A	1461	1320	6.40
15	A	1427	1289	16.85
16	A	1419	1282	53.88
17	A	1172	1059	2.95
18	A	1147	1036	2.17
19	A	1054	952	2.89
20	A	991	895	2.59
21	A	821	742	1.66
22	A	759	685	3.32
23	A	537	485	0.64
24	A	355	321	0.61
25	A	257	233	0.17
26	A	132	119	0.19
27	A	3275	2959	71.24
28	A	3250	2936	1.90
29	A	3237	2924	28.17
30	A	1625	1468	6.92
31	A	1375	1243	0.09
32	A	1295	1169	3.17
33	A	1140	1030	0.03
34	A	1116	1008	15.86
35	A	1062	959	57.95
36	A	1002	905	1.26
37	A	845	763	1.96
38	A	597	539	14.59
39	A	258	233	0.13
40	A	140	127	0.63
41	A	72	65	0.17
42	A	35	32	2.08

Atom	x (Å)	y (Å)	z (Å)
H1	-3.894	-1.028	0.000
H2	-2.750	0.406	0.000
C3	-2.880	-0.663	0.000
H4	-2.070	-2.573	0.000
C5	-1.861	-1.512	0.000
H6	0.077	-1.644	0.875
H7	0.077	-1.644	-0.875
C8	-0.381	-1.189	0.000
S9	0.000	0.596	0.000
H10	2.150	-0.045	0.879
H11	2.150	-0.045	-0.879
C12	1.824	0.502	0.000
H13	3.511	1.852	0.000
H14	2.118	2.470	-0.880
H15	2.118	2.470	0.880
C16	2.426	1.913	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8345	1.0777	2.3906	2.0897	4.1122	4.1122	3.5167	4.2189	6.1859	6.1859	5.9194	7.9454	7.0111	7.0111	6.9703
H2	1.8345		1.0771	3.0555	2.1137	3.5994	3.5994	2.8559	2.7563	4.9983	4.9983	4.5751	6.4257	5.3602	5.3602	5.3903
C3	1.0777	1.0771		2.0744	1.3259	3.2354	3.2354	2.5537	3.1430	5.1432	5.1432	4.8463	6.8681	5.9642	5.9642	5.8978
H4	2.3906	3.0555	2.0744		1.0814	2.4970	2.4970	2.1832	3.7847	4.9964	4.9964	4.9616	7.1221	6.6137	6.6137	6.3505
C5	2.0897	2.1137	1.3259	1.0814		2.1301	2.1301	1.5148	2.8116	4.3600	4.3600	4.1996	6.3383	5.6975	5.6975	5.4866
H6	4.1122	3.5994	3.2354	2.4970	2.1301		1.7502	1.0871	2.4057	2.6178	3.1513	2.9025	4.9782	4.9164	4.5924	4.3513
H7	4.1122	3.5994	3.2354	2.4970	2.1301	1.7502		1.0871	2.4057	3.1513	2.6178	2.9025	4.9782	4.5924	4.9164	4.3513
C8	3.5167	2.8559	2.5537	2.1832	1.5148	1.0871	1.0871		1.8252	2.9130	2.9130	2.7790	4.9393	4.5176	4.5176	4.1832
S9	4.2189	2.7563	3.1430	3.7847	2.8116	2.4057	2.4057	1.8252		2.4096	2.4096	1.8268	3.7291	2.9620	2.9620	2.7601
H10	6.1859	4.9983	5.1432	4.9964	4.3600	2.6178	3.1513	2.9130	2.4096		1.7586	1.0857	2.4953	3.0698	2.5155	2.1644
H11	6.1859	4.9983	5.1432	4.9964	4.3600	3.1513	2.6178	2.9130	2.4096	1.7586		1.0857	2.4953	2.5155	3.0698	2.1644
C12	5.9194	4.5751	4.8463	4.9616	4.1996	2.9025	2.9025	2.7790	1.8268	1.0857	1.0857		2.1605	2.1758	2.1758	1.5338
H13	7.9454	6.4257	6.8681	7.1221	6.3383	4.9782	4.9782	4.9393	3.7291	2.4953	2.4953	2.1605		1.7598	1.7598	1.0873
H14	7.0111	5.3602	5.9642	6.6137	5.6975	4.9164	4.5924	4.5176	2.9620	3.0698	2.5155	2.1758	1.7598		1.7605	1.0860
H15	7.0111	5.3602	5.9642	6.6137	5.6975	4.5924	4.9164	4.5176	2.9620	2.5155	3.0698	2.1758	1.7598	1.7605		1.0860
C16	6.9703	5.3903	5.8978	6.3505	5.4866	4.3513	4.3513	4.1832	2.7601	2.1644	2.1644	1.5338	1.0873	1.0860	1.0860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.717	H1	C3	C5	120.431
H2	C3	C5	122.852	C3	C5	H4	118.664
C3	C5	C8	127.917	H4	C5	C8	113.419
C5	C8	H6	108.792	C5	C8	H7	108.792
C5	C8	S9	114.342	H6	C8	H7	107.216
H6	C8	S9	108.733	H7	C8	S9	108.733
C8	S9	C12	99.099	S9	C12	H10	108.983
S9	C12	H11	108.983	S9	C12	C16	110.132
H10	C12	H11	108.173	H10	C12	C16	110.263
H11	C12	C16	110.263	C12	C16	H13	109.863
C12	C16	H14	111.150	C12	C16	H15	111.150
H13	C16	H14	108.139	H13	C16	H15	108.139
H14	C16	H15	108.295

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

using model chemistry: HF/CEP-121G*

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	0.179
2	H	0.212
3	C	-0.461
4	H	0.194
5	C	-0.100
6	H	0.177
7	H	0.177
8	C	-0.349
9	S	-0.060
10	H	0.167
11	H	0.167
12	C	-0.298
13	H	0.171
14	H	0.172
15	H	0.172
16	C	-0.520

	x	y	z	Total
	1.395	-1.337	0.000	1.932
CHELPG
AIM
ESP

	x	y	z
x	13.656	0.717	0.000
y	0.717	11.151	0.000
z	0.000	0.000	7.647

<r²>	237.502
(<r²>)^1/2	15.411

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

using model chemistry: HF/CEP-121G*

States and conformations

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