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	hartrees
Energy at 0K	-591.320589
Energy at 298.15K	-591.330585
HF Energy	-591.320589
Nuclear repulsion energy	282.762793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3145	14.61
2	A'	3182	3065	1.71
3	A'	3165	3049	10.15
4	A'	3150	3034	15.24
5	A'	3098	2984	13.44
6	A'	3075	2962	15.83
7	A'	3072	2959	15.11
8	A'	1741	1677	14.78
9	A'	1566	1509	6.06
10	A'	1534	1477	5.20
11	A'	1516	1461	16.86
12	A'	1497	1442	7.26
13	A'	1463	1409	13.57
14	A'	1371	1320	2.98
15	A'	1340	1291	7.99
16	A'	1294	1247	29.24
17	A'	1122	1081	6.40
18	A'	1097	1056	1.95
19	A'	1011	974	9.11
20	A'	949	914	4.27
21	A'	739	712	5.77
22	A'	658	634	3.06
23	A'	507	489	0.32
24	A'	336	323	1.44
25	A'	248	239	0.32
26	A'	120	116	0.39
27	A"	3172	3056	22.04
28	A"	3146	3030	0.04
29	A"	3120	3005	9.06
30	A"	1557	1500	12.02
31	A"	1309	1261	0.25
32	A"	1225	1180	0.29
33	A"	1068	1029	0.05
34	A"	1039	1001	12.82
35	A"	986	950	67.07
36	A"	917	883	0.80
37	A"	813	784	8.35
38	A"	565	544	18.67
39	A"	250	241	0.06
40	A"	133	128	0.93
41	A"	56	54	0.14
42	A"	9	8	2.24

Atom	x (Å)	y (Å)	z (Å)
H1	-3.793	-1.149	0.000
H2	-2.682	0.255	0.000
C3	-2.821	-0.776	0.000
H4	-1.994	-2.640	0.000
C5	-1.784	-1.618	0.000
H6	0.122	-1.663	0.894
H7	0.122	-1.663	-0.894
C8	-0.351	-1.239	0.000
S9	0.000	0.566	0.000
H10	2.146	-0.125	0.893
H11	2.146	-0.125	-0.893
C12	1.830	0.419	0.000
H13	3.557	1.724	0.000
H14	2.158	2.363	-0.895
H15	2.158	2.363	0.895
C16	2.470	1.815	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.7909	1.0415	2.3365	2.0628	4.0488	4.0488	3.4428	4.1627	6.0929	6.0929	5.8375	7.8918	6.9680	6.9680	6.9287
H2	1.7909		1.0406	2.9760	2.0772	3.5130	3.5130	2.7682	2.6996	4.9247	4.9247	4.5145	6.4095	5.3543	5.3543	5.3822
C3	1.0415	1.0406		2.0392	1.3354	3.2010	3.2010	2.5123	3.1236	5.0885	5.0885	4.8016	6.8504	5.9534	5.9534	5.8907
H4	2.3365	2.9760	2.0392		1.0434	2.4967	2.4967	2.1593	3.7757	4.9264	4.9264	4.8973	7.0615	6.5632	6.5632	6.3069
C5	2.0628	2.0772	1.3354	1.0434		2.1062	2.1062	1.4822	2.8202	4.2986	4.2986	4.1488	6.3009	5.6739	5.6739	5.4665
H6	4.0488	3.5130	3.2010	2.4967	2.1062		1.7877	1.0969	2.4046	2.5422	3.1075	2.8374	4.9061	4.8533	4.5115	4.2903
H7	4.0488	3.5130	3.2010	2.4967	2.1062	1.7877		1.0969	2.4046	3.1075	2.5422	2.8374	4.9061	4.5115	4.8533	4.2903
C8	3.4428	2.7682	2.5123	2.1593	1.4822	1.0969	1.0969		1.8387	2.8772	2.8772	2.7400	4.9047	4.4803	4.4803	4.1576
S9	4.1627	2.6996	3.1236	3.7757	2.8202	2.4046	2.4046	1.8387		2.4253	2.4253	1.8357	3.7410	2.9477	2.9477	2.7676
H10	6.0929	4.9247	5.0885	4.9264	4.2986	2.5422	3.1075	2.8772	2.4253		1.7865	1.0927	2.4913	3.0641	2.4878	2.1601
H11	6.0929	4.9247	5.0885	4.9264	4.2986	3.1075	2.5422	2.8772	2.4253	1.7865		1.0927	2.4913	2.4878	3.0641	2.1601
C12	5.8375	4.5145	4.8016	4.8973	4.1488	2.8374	2.8374	2.7400	1.8357	1.0927	1.0927		2.1648	2.1651	2.1651	1.5356
H13	7.8918	6.4095	6.8504	7.0615	6.3009	4.9061	4.9061	4.9047	3.7410	2.4913	2.4913	2.1648		1.7798	1.7798	1.0916
H14	6.9680	5.3543	5.9534	6.5632	5.6739	4.8533	4.5115	4.4803	2.9477	3.0641	2.4878	2.1651	1.7798		1.7909	1.0949
H15	6.9680	5.3543	5.9534	6.5632	5.6739	4.5115	4.8533	4.4803	2.9477	2.4878	3.0641	2.1651	1.7798	1.7909		1.0949
C16	6.9287	5.3822	5.8907	6.3069	5.4665	4.2903	4.2903	4.1576	2.7676	2.1601	2.1601	1.5356	1.0916	1.0949	1.0949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	118.668	H1	C3	C5	119.911
H2	C3	C5	121.420	C3	C5	H4	117.488
C3	C5	C8	126.083	H4	C5	C8	116.429
C5	C8	H6	108.577	C5	C8	H7	108.577
C5	C8	S9	115.839	H6	C8	H7	109.154
H6	C8	S9	107.275	H7	C8	S9	107.275
C8	S9	C12	96.435	S9	C12	H10	109.177
S9	C12	H11	109.177	S9	C12	C16	110.037
H10	C12	H11	109.661	H10	C12	C16	109.387
H11	C12	C16	109.387	C12	C16	H13	109.819
C12	C16	H14	109.651	C12	C16	H15	109.651
H13	C16	H14	108.980	H13	C16	H15	108.980
H14	C16	H15	109.742

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

using model chemistry: HSEh1PBE/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	0.213
2	H	0.238
3	C	-0.428
4	H	0.225
5	C	-0.176
6	H	0.258
7	H	0.258
8	C	-0.743
9	S	0.285
10	H	0.247
11	H	0.247
12	C	-0.687
13	H	0.226
14	H	0.235
15	H	0.235
16	C	-0.634

	x	y	z	Total
	1.424	-1.379	0.000	1.982
CHELPG
AIM
ESP

	x	y	z
x	12.893	1.214	0.000
y	1.214	10.302	0.000
z	0.000	0.000	5.829

<r²>	299.464
(<r²>)^1/2	17.305

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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