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	hartrees
Energy at 0K	-206.595476
Energy at 298.15K	-206.605350
Nuclear repulsion energy	195.949389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3142	31.39
2	A	3170	3047	8.66
3	A	3146	3024	23.60
4	A	3132	3010	38.15
5	A	3069	2950	32.58
6	A	3045	2927	24.61
7	A	3044	2926	42.93
8	A	1707	1641	26.38
9	A	1528	1469	6.97
10	A	1507	1448	3.41
11	A	1491	1433	16.67
12	A	1468	1411	8.09
13	A	1441	1385	14.73
14	A	1347	1295	3.95
15	A	1331	1279	7.36
16	A	1294	1244	31.17
17	A	1104	1061	8.09
18	A	1086	1044	1.06
19	A	1015	975	10.51
20	A	946	909	3.37
21	A	722	694	6.50
22	A	642	617	3.42
23	A	490	471	0.18
24	A	324	312	1.24
25	A	234	225	0.16
26	A	119	114	0.42
27	A	3153	3031	64.65
28	A	3126	3004	1.10
29	A	3096	2976	27.13
30	A	1514	1456	13.54
31	A	1278	1229	0.53
32	A	1192	1145	1.64
33	A	1061	1020	0.00
34	A	1025	986	16.34
35	A	993	954	85.02
36	A	927	891	0.86
37	A	808	776	9.96
38	A	560	539	21.40
39	A	235	226	0.08
40	A	129	124	0.70
41	A	55	53	0.19
42	A	21	20	1.91

Atom	x (Å)	y (Å)	z (Å)
H1	-3.890	-1.031	0.000
H2	-2.727	0.411	0.000
C3	-2.865	-0.667	0.000
H4	-2.028	-2.599	0.000
C5	-1.825	-1.524	0.000
H6	0.129	-1.616	0.887
H7	0.129	-1.616	-0.887
C8	-0.354	-1.183	0.000
S9	0.000	0.681	0.000
H10	2.209	0.026	0.892
H11	2.209	0.026	-0.892
C12	1.898	0.582	0.000
H13	3.584	1.952	0.000
H14	2.171	2.560	-0.888
H15	2.171	2.560	0.888
C16	2.487	2.000	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8527	1.0876	2.4344	2.1229	4.1571	4.1571	3.5396	4.2500	6.2537	6.2537	6.0083	8.0477	7.1009	7.1009	7.0608
H2	1.8527		1.0871	3.0899	2.1353	3.6128	3.6128	2.8592	2.7403	5.0305	5.0305	4.6278	6.4968	5.4221	5.4221	5.4508
C3	1.0876	1.0871		2.1052	1.3477	3.2637	3.2637	2.5639	3.1663	5.1982	5.1982	4.9239	6.9611	6.0471	6.0471	5.9799
H4	2.4344	3.0899	2.1052		1.0930	2.5306	2.5306	2.1918	3.8554	5.0626	5.0626	5.0520	7.2250	6.7103	6.7103	6.4441
C5	2.1229	2.1353	1.3477	1.0930		2.1482	2.1482	1.5105	2.8625	4.4129	4.4129	4.2775	6.4304	5.7830	5.7830	5.5693
H6	4.1571	3.6128	3.2637	2.5306	2.1482		1.7748	1.0988	2.4652	2.6498	3.1918	2.9573	5.0454	4.9759	4.6483	4.4068
H7	4.1571	3.6128	3.2637	2.5306	2.1482	1.7748		1.0988	2.4652	3.1918	2.6498	2.9573	5.0454	4.6483	4.9759	4.4068
C8	3.5396	2.8592	2.5639	2.1918	1.5105	1.0988	1.0988		1.8973	2.9707	2.9707	2.8610	5.0339	4.6018	4.6018	4.2665
S9	4.2500	2.7403	3.1663	3.8554	2.8625	2.4652	2.4652	1.8973		2.4703	2.4703	1.9002	3.8031	3.0058	3.0058	2.8153
H10	6.2537	5.0305	5.1982	5.0626	4.4129	2.6498	3.1918	2.9707	2.4703		1.7840	1.0961	2.5293	3.0970	2.5342	2.1836
H11	6.2537	5.0305	5.1982	5.0626	4.4129	3.1918	2.6498	2.9707	2.4703	1.7840		1.0961	2.5293	2.5342	3.0970	2.1836
C12	6.0083	4.6278	4.9239	5.0520	4.2775	2.9573	2.9573	2.8610	1.9002	1.0961	1.0961		2.1731	2.1855	2.1855	1.5354
H13	8.0477	6.4968	6.9611	7.2250	6.4304	5.0454	5.0454	5.0339	3.8031	2.5293	2.5293	2.1731		1.7764	1.7764	1.0982
H14	7.1009	5.4221	6.0471	6.7103	5.7830	4.9759	4.6483	4.6018	3.0058	3.0970	2.5342	2.1855	1.7764		1.7766	1.0967
H15	7.1009	5.4221	6.0471	6.7103	5.7830	4.6483	4.9759	4.6018	3.0058	2.5342	3.0970	2.1855	1.7764	1.7766		1.0967
C16	7.0608	5.4508	5.9799	6.4441	5.5693	4.4068	4.4068	4.2665	2.8153	2.1836	2.1836	1.5354	1.0982	1.0967	1.0967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.847	H1	C3	C5	120.950
H2	C3	C5	122.202	C3	C5	H4	118.842
C3	C5	C8	127.451	H4	C5	C8	113.708
C5	C8	H6	109.824	C5	C8	H7	109.824
C5	C8	S9	113.794	H6	C8	H7	107.723
H6	C8	S9	107.736	H7	C8	S9	107.736
C8	S9	C12	97.772	S9	C12	H10	108.047
S9	C12	H11	108.047	S9	C12	C16	109.605
H10	C12	H11	108.931	H10	C12	C16	111.056
H11	C12	C16	111.056	C12	C16	H13	110.096
C12	C16	H14	111.165	C12	C16	H15	111.165
H13	C16	H14	108.061	H13	C16	H15	108.061
H14	C16	H15	108.178

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

using model chemistry: B3LYP/LANL2DZ

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	0.204
2	H	0.227
3	C	-0.517
4	H	0.199
5	C	-0.060
6	H	0.237
7	H	0.237
8	C	-0.595
9	S	0.123
10	H	0.230
11	H	0.230
12	C	-0.537
13	H	0.203
14	H	0.215
15	H	0.215
16	C	-0.613

	x	y	z	Total
	1.587	-1.434	0.000	2.139
CHELPG
AIM
ESP

	x	y	z
x	13.650	1.241	0.000
y	1.241	10.781	0.000
z	0.000	0.000	6.015

<r²>	303.339
(<r²>)^1/2	17.417

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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