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	hartrees
Energy at 0K	-594.241165
Energy at 298.15K	-594.250955
Nuclear repulsion energy	283.913951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3136	19.31
2	A	3101	3057	2.11
3	A	3075	3031	20.13
4	A	3068	3024	20.67
5	A	2993	2950	24.35
6	A	2976	2933	27.99
7	A	2946	2904	29.00
8	A	1687	1663	22.31
9	A	1488	1466	2.52
10	A	1468	1447	3.72
11	A	1443	1422	11.56
12	A	1421	1401	5.20
13	A	1387	1367	3.55
14	A	1299	1280	2.99
15	A	1289	1270	9.02
16	A	1249	1232	44.73
17	A	1066	1051	3.84
18	A	1045	1031	2.16
19	A	983	969	5.33
20	A	926	912	2.68
21	A	737	727	4.74
22	A	676	666	1.18
23	A	487	480	0.21
24	A	324	319	0.84
25	A	233	230	0.18
26	A	118	116	0.28
27	A	3076	3032	23.32
28	A	3021	2978	10.52
29	A	2979	2936	17.59
30	A	1474	1453	8.41
31	A	1240	1223	0.06
32	A	1147	1130	1.34
33	A	1028	1013	0.13
34	A	983	969	13.52
35	A	899	886	7.17
36	A	888	875	30.79
37	A	779	767	5.46
38	A	528	520	11.92
39	A	245	242	0.07
40	A	142	140	0.79
41	A	59	58	0.13
42	A	16	16	1.79

Atom	x (Å)	y (Å)	z (Å)
H1	-3.834	-1.210	0.000
H2	-2.691	0.262	0.000
C3	-2.809	-0.827	0.000
H4	-1.932	-2.745	0.000
C5	-1.757	-1.659	0.000
H6	0.194	-1.725	0.887
H7	0.194	-1.725	-0.887
C8	-0.301	-1.282	0.000
S9	0.000	0.530	0.000
H10	2.188	-0.053	0.893
H11	2.188	-0.053	-0.893
C12	1.837	0.495	0.000
H13	3.485	1.909	0.000
H14	2.048	2.479	-0.893
H15	2.048	2.479	0.893
C16	2.382	1.924	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8638	1.0942	2.4431	2.1241	4.1559	4.1559	3.5332	4.2099	6.1964	6.1964	5.9217	7.9562	6.9998	6.9998	6.9613
H2	1.8638		1.0952	3.1006	2.1357	3.6130	3.6130	2.8447	2.7040	4.9696	4.9696	4.5339	6.3922	5.3071	5.3071	5.3383
C3	1.0942	1.0952		2.1084	1.3408	3.2570	3.2570	2.5485	3.1191	5.1345	5.1345	4.8304	6.8633	5.9423	5.9423	5.8748
H4	2.4431	3.1006	2.1084		1.0994	2.5195	2.5195	2.1911	3.8017	5.0018	5.0018	4.9704	7.1422	6.6272	6.6272	6.3569
C5	2.1241	2.1357	1.3408	1.0994		2.1445	2.1445	1.5044	2.8069	4.3523	4.3523	4.1907	6.3421	5.6919	5.6919	5.4750
H6	4.1559	3.6130	3.2570	2.5195	2.1445		1.7746	1.1084	2.4301	2.6019	3.1529	2.9008	4.9827	4.9267	4.5939	4.3461
H7	4.1559	3.6130	3.2570	2.5195	2.1445	1.7746		1.1084	2.4301	3.1529	2.6019	2.9008	4.9827	4.5939	4.9267	4.3461
C8	3.5332	2.8447	2.5485	2.1911	1.5044	1.1084	1.1084		1.8359	2.9159	2.9159	2.7801	4.9518	4.5226	4.5226	4.1804
S9	4.2099	2.7040	3.1191	3.8017	2.8069	2.4301	2.4301	1.8359		2.4339	2.4339	1.8375	3.7487	2.9647	2.9647	2.7603
H10	6.1964	4.9696	5.1345	5.0018	4.3523	2.6019	3.1529	2.9159	2.4339		1.7868	1.1053	2.5165	3.1014	2.5354	2.1782
H11	6.1964	4.9696	5.1345	5.0018	4.3523	3.1529	2.6019	2.9159	2.4339	1.7868		1.1053	2.5165	2.5354	3.1014	2.1782
C12	5.9217	4.5339	4.8304	4.9704	4.1907	2.9008	2.9008	2.7801	1.8375	1.1053	1.1053		2.1718	2.1853	2.1853	1.5293
H13	7.9562	6.3922	6.8633	7.1422	6.3421	4.9827	4.9827	4.9518	3.7487	2.5165	2.5165	2.1718		1.7854	1.7854	1.1034
H14	6.9998	5.3071	5.9423	6.6272	5.6919	4.9267	4.5939	4.5226	2.9647	3.1014	2.5354	2.1853	1.7854		1.7854	1.1028
H15	6.9998	5.3071	5.9423	6.6272	5.6919	4.5939	4.9267	4.5226	2.9647	2.5354	3.1014	2.1853	1.7854	1.7854		1.1028
C16	6.9613	5.3383	5.8748	6.3569	5.4750	4.3461	4.3461	4.1804	2.7603	2.1782	2.1782	1.5293	1.1034	1.1028	1.1028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.697	H1	C3	C5	121.127
H2	C3	C5	122.176	C3	C5	H4	119.211
C3	C5	C8	127.104	H4	C5	C8	113.684
C5	C8	H6	109.389	C5	C8	H7	109.389
C5	C8	S9	113.974	H6	C8	H7	106.364
H6	C8	S9	108.722	H7	C8	S9	108.722
C8	S9	C12	98.369	S9	C12	H10	109.054
S9	C12	H11	109.054	S9	C12	C16	109.806
H10	C12	H11	107.867	H10	C12	C16	110.507
H11	C12	C16	110.507	C12	C16	H13	110.113
C12	C16	H14	111.212	C12	C16	H15	111.212
H13	C16	H14	108.047	H13	C16	H15	108.047
H14	C16	H15	108.091

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

using model chemistry: PBEPBE/6-31G*

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	0.149
2	H	0.177
3	C	-0.349
4	H	0.145
5	C	-0.067
6	H	0.189
7	H	0.189
8	C	-0.494
9	S	0.105
10	H	0.180
11	H	0.180
12	C	-0.435
13	H	0.168
14	H	0.180
15	H	0.180
16	C	-0.497

	x	y	z	Total
	1.397	-1.204	0.000	1.844
CHELPG
AIM
ESP

	x	y	z
x	13.753	1.401	0.000
y	1.401	11.075	0.000
z	0.000	0.000	6.856

<r²>	298.372
(<r²>)^1/2	17.273

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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