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	hartrees
Energy at 0K	-591.678740
Energy at 298.15K	-591.688778
Nuclear repulsion energy	285.414620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3116	17.75
2	A	3168	3039	2.14
3	A	3154	3026	11.91
4	A	3136	3009	18.00
5	A	3063	2938	18.18
6	A	3055	2931	21.04
7	A	3029	2906	19.13
8	A	1726	1656	15.94
9	A	1564	1500	5.61
10	A	1537	1474	5.56
11	A	1517	1456	16.90
12	A	1494	1433	7.03
13	A	1457	1398	11.22
14	A	1368	1313	1.98
15	A	1345	1290	9.14
16	A	1303	1250	14.38
17	A	1120	1075	6.44
18	A	1092	1047	3.31
19	A	994	954	5.13
20	A	932	894	3.18
21	A	765	734	4.15
22	A	693	665	0.40
23	A	512	492	0.11
24	A	341	327	0.90
25	A	250	240	0.22
26	A	123	118	0.33
27	A	3145	3018	21.33
28	A	3101	2975	5.69
29	A	3066	2942	12.23
30	A	1555	1492	11.93
31	A	1307	1254	0.21
32	A	1228	1178	0.51
33	A	1082	1038	0.01
34	A	1035	993	13.22
35	A	975	935	63.13
36	A	932	895	1.70
37	A	820	787	8.16
38	A	560	537	18.38
39	A	246	236	0.07
40	A	136	130	0.68
41	A	64	62	0.14
42	A	13	12	2.11

Atom	x (Å)	y (Å)	z (Å)
H1	-3.802	-1.161	0.000
H2	-2.632	0.270	0.000
C3	-2.776	-0.807	0.000
H4	-1.940	-2.731	0.000
C5	-1.753	-1.657	0.000
H6	0.194	-1.730	0.887
H7	0.194	-1.730	-0.887
C8	-0.288	-1.292	0.000
S9	0.000	0.513	0.000
H10	2.187	-0.037	0.891
H11	2.187	-0.037	-0.891
C12	1.829	0.493	0.000
H13	3.445	1.944	0.000
H14	1.999	2.475	-0.890
H15	1.999	2.475	0.890
C16	2.349	1.940	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8487	1.0858	2.4355	2.1089	4.1324	4.1324	3.5166	4.1543	6.1585	6.1585	5.8690	7.8846	6.9046	6.9046	6.8889
H2	1.8487		1.0867	3.0794	2.1181	3.5731	3.5731	2.8163	2.6428	4.9099	4.9099	4.4661	6.3033	5.2059	5.2059	5.2534
C3	1.0858	1.0867		2.0972	1.3301	3.2333	3.2333	2.5344	3.0736	5.1005	5.1005	4.7846	6.8022	5.8625	5.8625	5.8149
H4	2.4355	3.0794	2.0972		1.0900	2.5183	2.5183	2.1911	3.7797	5.0083	5.0083	4.9598	7.1316	6.5893	6.5893	6.3419
C5	2.1089	2.1181	1.3301	1.0900		2.1398	2.1398	1.5094	2.7893	4.3517	4.3517	4.1772	6.3235	5.6522	5.6522	5.4558
H6	4.1324	3.5731	3.2333	2.5183	2.1398		1.7734	1.1000	2.4192	2.6149	3.1619	2.8984	4.9857	4.9092	4.5766	4.3477
H7	4.1324	3.5731	3.2333	2.5183	2.1398	1.7734		1.1000	2.4192	3.1619	2.6149	2.8984	4.9857	4.5766	4.9092	4.3477
C8	3.5166	2.8163	2.5344	2.1911	1.5094	1.1000	1.1000		1.8275	2.9143	2.9143	2.7689	4.9405	4.4963	4.4963	4.1715
S9	4.1543	2.6428	3.0736	3.7797	2.7893	2.4192	2.4192	1.8275		2.4247	2.4247	1.8290	3.7307	2.9395	2.9395	2.7488
H10	6.1585	4.9099	5.1005	5.0083	4.3517	2.6149	3.1619	2.9143	2.4247		1.7819	1.0969	2.5107	3.0856	2.5200	2.1752
H11	6.1585	4.9099	5.1005	5.0083	4.3517	3.1619	2.6149	2.9143	2.4247	1.7819		1.0969	2.5107	2.5200	3.0856	2.1752
C12	5.8690	4.4661	4.7846	4.9598	4.1772	2.8984	2.8984	2.7689	1.8290	1.0969	1.0969		2.1723	2.1798	2.1798	1.5381
H13	7.8846	6.3033	6.8022	7.1316	6.3235	4.9857	4.9857	4.9405	3.7307	2.5107	2.5107	2.1723		1.7789	1.7789	1.0961
H14	6.9046	5.2059	5.8625	6.5893	5.6522	4.9092	4.5766	4.4963	2.9395	3.0856	2.5200	2.1798	1.7789		1.7792	1.0955
H15	6.9046	5.2059	5.8625	6.5893	5.6522	4.5766	4.9092	4.4963	2.9395	2.5200	3.0856	2.1798	1.7789	1.7792		1.0955
C16	6.8889	5.2534	5.8149	6.3419	5.4558	4.3477	4.3477	4.1715	2.7488	2.1752	2.1752	1.5381	1.0961	1.0955	1.0955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.632	H1	C3	C5	121.272
H2	C3	C5	122.096	C3	C5	H4	119.795
C3	C5	C8	126.278	H4	C5	C8	113.927
C5	C8	H6	109.176	C5	C8	H7	109.176
C5	C8	S9	113.076	H6	C8	H7	107.433
H6	C8	S9	108.913	H7	C8	S9	108.913
C8	S9	C12	98.447	S9	C12	H10	109.372
S9	C12	H11	109.372	S9	C12	C16	109.145
H10	C12	H11	108.629	H10	C12	C16	110.153
H11	C12	C16	110.153	C12	C16	H13	109.966
C12	C16	H14	110.593	C12	C16	H15	110.593
H13	C16	H14	108.519	H13	C16	H15	108.519
H14	C16	H15	108.590

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

using model chemistry: B3PW91/3-21G*

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	0.211
2	H	0.232
3	C	-0.425
4	H	0.221
5	C	-0.190
6	H	0.247
7	H	0.247
8	C	-0.651
9	S	0.202
10	H	0.235
11	H	0.235
12	C	-0.606
13	H	0.223
14	H	0.230
15	H	0.230
16	C	-0.640

	x	y	z	Total
	1.337	-1.178	0.000	1.782
CHELPG
AIM
ESP

<r²>	294.774
(<r²>)^1/2	17.169

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

using model chemistry: B3PW91/3-21G*

States and conformations

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