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	hartrees
Energy at 0K	-592.743380
Energy at 298.15K	-592.753841
Nuclear repulsion energy	286.927841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3369	3061	17.08
2	A	3293	2992	5.74
3	A	3272	2973	18.81
4	A	3222	2928	41.42
5	A	3174	2883	32.17
6	A	3162	2873	33.77
7	A	3159	2870	25.10
8	A	1841	1672	28.97
9	A	1620	1472	2.22
10	A	1611	1464	2.55
11	A	1594	1448	8.96
12	A	1572	1429	6.74
13	A	1537	1397	1.24
14	A	1449	1316	3.37
15	A	1434	1303	5.17
16	A	1407	1279	44.67
17	A	1174	1067	3.56
18	A	1148	1043	1.22
19	A	1054	958	3.35
20	A	993	903	3.11
21	A	818	744	1.12
22	A	753	685	2.26
23	A	543	493	0.76
24	A	359	326	0.54
25	A	261	237	0.19
26	A	133	121	0.26
27	A	3236	2940	44.47
28	A	3207	2914	1.28
29	A	3190	2899	13.79
30	A	1610	1463	7.73
31	A	1373	1248	0.03
32	A	1294	1175	2.64
33	A	1135	1031	0.11
34	A	1126	1023	6.92
35	A	1076	978	54.94
36	A	997	906	0.96
37	A	846	769	2.48
38	A	606	551	13.94
39	A	255	231	0.12
40	A	151	137	0.54
41	A	75	69	0.18
42	A	41	38	2.04

Atom	x (Å)	y (Å)	z (Å)
H1	-3.760	-1.335	0.000
H2	-2.710	0.161	0.000
C3	-2.774	-0.910	0.000
H4	-1.851	-2.754	0.000
C5	-1.712	-1.685	0.000
H6	0.217	-1.695	0.872
H7	0.217	-1.695	-0.872
C8	-0.268	-1.271	0.000
S9	0.000	0.517	0.000
H10	2.169	0.022	0.877
H11	2.169	0.022	-0.877
C12	1.810	0.546	0.000
H13	3.397	1.996	0.000
H14	1.971	2.517	-0.877
H15	1.971	2.517	0.877
C16	2.314	1.983	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8279	1.0736	2.3779	2.0774	4.0872	4.0872	3.4922	4.1914	6.1452	6.1452	5.8788	7.8946	6.9608	6.9608	6.9212
H2	1.8279		1.0733	3.0389	2.0989	3.5742	3.5742	2.8309	2.7336	4.9595	4.9595	4.5364	6.3774	5.3135	5.3135	5.3444
C3	1.0736	1.0733		2.0616	1.3145	3.2128	3.2128	2.5315	3.1196	5.1061	5.1061	4.8095	6.8215	5.9186	5.9186	5.8531
H4	2.3779	3.0389	2.0616		1.0777	2.4819	2.4819	2.1693	3.7582	4.9637	4.9637	4.9288	7.0788	6.5699	6.5699	6.3078
C5	2.0774	2.0989	1.3145	1.0777		2.1172	2.1172	1.5022	2.7893	4.3298	4.3298	4.1692	6.2975	5.6564	5.6564	5.4467
H6	4.0872	3.5742	3.2128	2.4819	2.1172		1.7446	1.0846	2.3873	2.5998	3.1332	2.8844	4.9496	4.8868	4.5628	4.3228
H7	4.0872	3.5742	3.2128	2.4819	2.1172	1.7446		1.0846	2.3873	3.1332	2.5998	2.8844	4.9496	4.5628	4.8868	4.3228
C8	3.4922	2.8309	2.5315	2.1693	1.5022	1.0846	1.0846		1.8074	2.8949	2.8949	2.7602	4.9100	4.4869	4.4869	4.1540
S9	4.1914	2.7336	3.1196	3.7582	2.7893	2.3873	2.3873	1.8074		2.3912	2.3912	1.8098	3.7054	2.9421	2.9421	2.7394
H10	6.1452	4.9595	5.1061	4.9637	4.3298	2.5998	3.1332	2.8949	2.3912		1.7531	1.0827	2.4846	3.0566	2.5033	2.1531
H11	6.1452	4.9595	5.1061	4.9637	4.3298	3.1332	2.5998	2.8949	2.3912	1.7531		1.0827	2.4846	2.5033	3.0566	2.1531
C12	5.8788	4.5364	4.8095	4.9288	4.1692	2.8844	2.8844	2.7602	1.8098	1.0827	1.0827		2.1501	2.1637	2.1637	1.5230
H13	7.8946	6.3774	6.8215	7.0788	6.2975	4.9496	4.9496	4.9100	3.7054	2.4846	2.4846	2.1501		1.7543	1.7543	1.0837
H14	6.9608	5.3135	5.9186	6.5699	5.6564	4.8868	4.5628	4.4869	2.9421	3.0566	2.5033	2.1637	1.7543		1.7546	1.0830
H15	6.9608	5.3135	5.9186	6.5699	5.6564	4.5628	4.8868	4.4869	2.9421	2.5033	3.0566	2.1637	1.7543	1.7546		1.0830
C16	6.9212	5.3444	5.8531	6.3078	5.4467	4.3228	4.3228	4.1540	2.7394	2.1531	2.1531	1.5230	1.0837	1.0830	1.0830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.729	H1	C3	C5	120.551
H2	C3	C5	122.721	C3	C5	H4	118.702
C3	C5	C8	127.861	H4	C5	C8	113.438
C5	C8	H6	108.790	C5	C8	H7	108.790
C5	C8	S9	114.556	H6	C8	H7	107.081
H6	C8	S9	108.685	H7	C8	S9	108.685
C8	S9	C12	99.471	S9	C12	H10	108.908
S9	C12	H11	108.908	S9	C12	C16	110.262
H10	C12	H11	108.116	H10	C12	C16	110.298
H11	C12	C16	110.298	C12	C16	H13	109.996
C12	C16	H14	111.134	C12	C16	H15	111.134
H13	C16	H14	108.129	H13	C16	H15	108.129
H14	C16	H15	108.211

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.128
2	H	0.126
3	C	-0.162
4	H	0.107
5	C	-0.178
6	H	0.139
7	H	0.139
8	C	-0.015
9	S	-0.445
10	H	0.139
11	H	0.139
12	C	-0.092
13	H	0.123
14	H	0.147
15	H	0.147
16	C	-0.442

	x	y	z	Total
	1.492	-1.190	0.000	1.908
CHELPG
AIM
ESP

	x	y	z
x	14.447	1.281	0.000
y	1.281	12.149	0.000
z	0.000	0.000	9.204

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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