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	hartrees
Energy at 0K	-594.311555
Energy at 298.15K	-594.321581
HF Energy	-594.311555
Nuclear repulsion energy	286.253632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3114	16.51
2	A	3194	3036	2.44
3	A	3175	3017	17.58
4	A	3159	3002	20.17
5	A	3080	2927	22.73
6	A	3071	2919	26.01
7	A	3046	2895	26.30
8	A	1756	1669	20.50
9	A	1532	1456	2.88
10	A	1515	1440	3.31
11	A	1492	1418	12.23
12	A	1469	1396	5.27
13	A	1436	1365	4.79
14	A	1349	1282	4.44
15	A	1337	1271	6.78
16	A	1305	1240	37.20
17	A	1105	1050	4.27
18	A	1082	1029	2.54
19	A	1020	969	4.50
20	A	959	911	2.65
21	A	777	738	3.68
22	A	718	682	0.70
23	A	509	483	0.21
24	A	337	320	0.84
25	A	244	231	0.18
26	A	123	117	0.27
27	A	3167	3010	22.25
28	A	3120	2965	8.08
29	A	3085	2931	15.10
30	A	1520	1445	9.23
31	A	1284	1220	0.03
32	A	1195	1136	1.24
33	A	1067	1014	0.08
34	A	1028	977	13.46
35	A	948	901	38.86
36	A	931	885	4.68
37	A	802	762	5.41
38	A	551	524	12.78
39	A	252	239	0.09
40	A	144	137	0.78
41	A	64	61	0.16
42	A	22	21	1.92

Atom	x (Å)	y (Å)	z (Å)
H1	-3.798	-1.217	0.000
H2	-2.671	0.250	0.000
C3	-2.783	-0.831	0.000
H4	-1.909	-2.731	0.000
C5	-1.738	-1.654	0.000
H6	0.201	-1.711	0.881
H7	0.201	-1.711	-0.881
C8	-0.289	-1.273	0.000
S9	0.000	0.521	0.000
H10	2.172	-0.040	0.886
H11	2.172	-0.040	-0.886
C12	1.818	0.500	0.000
H13	3.446	1.918	0.000
H14	2.015	2.472	-0.886
H15	2.015	2.472	0.886
C16	2.351	1.924	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8501	1.0861	2.4207	2.1063	4.1243	4.1243	3.5093	4.1769	6.1488	6.1488	5.8727	7.8934	6.9414	6.9414	6.9050
H2	1.8501		1.0871	3.0766	2.1201	3.5872	3.5872	2.8268	2.6846	4.9315	4.9315	4.4959	6.3403	5.2610	5.2610	5.2936
C3	1.0861	1.0871		2.0908	1.3299	3.2328	3.2328	2.5324	3.0940	5.0948	5.0948	4.7895	6.8086	5.8918	5.8918	5.8265
H4	2.4207	3.0766	2.0908		1.0908	2.5034	2.5034	2.1795	3.7709	4.9675	4.9675	4.9325	7.0913	6.5765	6.5765	6.3101
C5	2.1063	2.1201	1.3299	1.0908		2.1298	2.1298	1.4976	2.7836	4.3208	4.3208	4.1569	6.2948	5.6467	5.6467	5.4329
H6	4.1243	3.5872	3.2328	2.5034	2.1298		1.7620	1.0992	2.4082	2.5838	3.1304	2.8777	4.9475	4.8900	4.5595	4.3146
H7	4.1243	3.5872	3.2328	2.5034	2.1298	1.7620		1.0992	2.4082	3.1304	2.5838	2.8777	4.9475	4.5595	4.8900	4.3146
C8	3.5093	2.8268	2.5324	2.1795	1.4976	1.0992	1.0992		1.8169	2.8913	2.8913	2.7536	4.9123	4.4850	4.4850	4.1461
S9	4.1769	2.6846	3.0940	3.7709	2.7836	2.4082	2.4082	1.8169		2.4118	2.4118	1.8182	3.7184	2.9412	2.9412	2.7379
H10	6.1488	4.9315	5.0948	4.9675	4.3208	2.5838	3.1304	2.8913	2.4118		1.7727	1.0966	2.4988	3.0786	2.5171	2.1627
H11	6.1488	4.9315	5.0948	4.9675	4.3208	3.1304	2.5838	2.8913	2.4118	1.7727		1.0966	2.4988	2.5171	3.0786	2.1627
C12	5.8727	4.4959	4.7895	4.9325	4.1569	2.8777	2.8777	2.7536	1.8182	1.0966	1.0966		2.1588	2.1709	2.1709	1.5207
H13	7.8934	6.3403	6.8086	7.0913	6.2948	4.9475	4.9475	4.9123	3.7184	2.4988	2.4988	2.1588		1.7724	1.7724	1.0952
H14	6.9414	5.2610	5.8918	6.5765	5.6467	4.8900	4.5595	4.4850	2.9412	3.0786	2.5171	2.1709	1.7724		1.7724	1.0947
H15	6.9414	5.2610	5.8918	6.5765	5.6467	4.5595	4.8900	4.4850	2.9412	2.5171	3.0786	2.1709	1.7724	1.7724		1.0947
C16	6.9050	5.2936	5.8265	6.3101	5.4329	4.3146	4.3146	4.1461	2.7379	2.1627	2.1627	1.5207	1.0952	1.0947	1.0947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.713	H1	C3	C5	121.003
H2	C3	C5	122.285	C3	C5	H4	119.142
C3	C5	C8	127.071	H4	C5	C8	113.787
C5	C8	H6	109.238	C5	C8	H7	109.238
C5	C8	S9	113.893	H6	C8	H7	106.537
H6	C8	S9	108.838	H7	C8	S9	108.838
C8	S9	C12	98.490	S9	C12	H10	109.156
S9	C12	H11	109.156	S9	C12	C16	109.850
H10	C12	H11	107.852	H10	C12	C16	110.393
H11	C12	C16	110.393	C12	C16	H13	110.173
C12	C16	H14	111.159	C12	C16	H15	111.159
H13	C16	H14	108.066	H13	C16	H15	108.066
H14	C16	H15	108.103

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

using model chemistry: PBE1PBE/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	0.171
2	H	0.196
3	C	-0.386
4	H	0.170
5	C	-0.099
6	H	0.205
7	H	0.205
8	C	-0.531
9	S	0.124
10	H	0.195
11	H	0.195
12	C	-0.477
13	H	0.183
14	H	0.193
15	H	0.193
16	C	-0.537

	x	y	z	Total
	1.389	-1.231	0.000	1.856
CHELPG
AIM
ESP

	x	y	z
x	13.117	1.176	0.000
y	1.176	10.702	0.000
z	0.000	0.000	6.735

<r²>	293.967
(<r²>)^1/2	17.145

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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