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	hartrees
Energy at 0K	-594.685051
Energy at 298.15K	-594.694860
Nuclear repulsion energy	282.816391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3136	18.28
2	A	3069	3060	3.86
3	A	3040	3031	20.58
4	A	3017	3008	26.61
5	A	2963	2954	29.74
6	A	2956	2947	28.98
7	A	2930	2922	29.19
8	A	1651	1646	27.61
9	A	1471	1467	1.87
10	A	1452	1448	2.80
11	A	1430	1425	7.67
12	A	1416	1411	8.28
13	A	1377	1372	2.12
14	A	1303	1299	3.28
15	A	1272	1268	5.62
16	A	1234	1230	43.68
17	A	1057	1054	3.26
18	A	1034	1031	0.86
19	A	954	951	5.74
20	A	903	901	3.25
21	A	711	709	3.58
22	A	638	636	2.19
23	A	479	478	0.37
24	A	318	317	0.55
25	A	228	227	0.14
26	A	116	116	0.20
27	A	3029	3020	32.52
28	A	2989	2980	7.12
29	A	2953	2944	16.71
30	A	1458	1454	7.46
31	A	1234	1230	0.01
32	A	1142	1139	2.14
33	A	1012	1009	0.09
34	A	990	987	11.14
35	A	914	911	33.35
36	A	883	881	2.48
37	A	773	771	3.18
38	A	536	535	11.65
39	A	229	228	0.10
40	A	144	143	0.47
41	A	62	62	0.03
42	A	30	30	1.38

Atom	x (Å)	y (Å)	z (Å)
H1	-3.837	-1.244	0.000
H2	-2.717	0.232	0.000
C3	-2.823	-0.851	0.000
H4	-1.937	-2.750	0.000
C5	-1.768	-1.670	0.000
H6	0.181	-1.724	0.883
H7	0.181	-1.724	-0.883
C8	-0.311	-1.290	0.000
S9	0.000	0.535	0.000
H10	2.194	-0.038	0.889
H11	2.194	-0.038	-0.889
C12	1.853	0.507	0.000
H13	3.497	1.924	0.000
H14	2.069	2.492	-0.888
H15	2.069	2.492	0.888
C16	2.400	1.940	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8528	1.0877	2.4250	2.1122	4.1420	4.1420	3.5264	4.2294	6.2143	6.2143	5.9537	7.9897	7.0446	7.0446	7.0030
H2	1.8528		1.0880	3.0821	2.1249	3.6057	3.6057	2.8465	2.7334	4.9975	4.9975	4.5781	6.4405	5.3663	5.3663	5.3944
C3	1.0877	1.0880		2.0956	1.3351	3.2504	3.2504	2.5499	3.1448	5.1593	5.1593	4.8693	6.9029	5.9911	5.9911	5.9221
H4	2.4250	3.0821	2.0956		1.0932	2.5135	2.5135	2.1851	3.8135	5.0207	5.0207	4.9973	7.1681	6.6568	6.6568	6.3881
C5	2.1122	2.1249	1.3351	1.0932		2.1409	2.1409	1.5061	2.8265	4.3765	4.3765	4.2256	6.3757	5.7302	5.7302	5.5146
H6	4.1420	3.6057	3.2504	2.5135	2.1409		1.7666	1.1003	2.4323	2.6257	3.1679	2.9248	5.0091	4.9473	4.6195	4.3740
H7	4.1420	3.6057	3.2504	2.5135	2.1409	1.7666		1.1003	2.4323	3.1679	2.6257	2.9248	5.0091	4.6195	4.9473	4.3740
C8	3.5264	2.8465	2.5499	2.1851	1.5061	1.1003	1.1003		1.8514	2.9381	2.9381	2.8132	4.9838	4.5559	4.5559	4.2173
S9	4.2294	2.7334	3.1448	3.8135	2.8265	2.4323	2.4323	1.8514		2.4355	2.4355	1.8535	3.7634	2.9830	2.9830	2.7812
H10	6.2143	4.9975	5.1593	5.0207	4.3765	2.6257	3.1679	2.9381	2.4355		1.7782	1.0971	2.5181	3.0941	2.5331	2.1786
H11	6.2143	4.9975	5.1593	5.0207	4.3765	3.1679	2.6257	2.9381	2.4355	1.7782		1.0971	2.5181	2.5331	3.0941	2.1786
C12	5.9537	4.5781	4.8693	4.9973	4.2256	2.9248	2.9248	2.8132	1.8535	1.0971	1.0971		2.1708	2.1850	2.1850	1.5339
H13	7.9897	6.4405	6.9029	7.1681	6.3757	5.0091	5.0091	4.9838	3.7634	2.5181	2.5181	2.1708		1.7751	1.7751	1.0975
H14	7.0446	5.3663	5.9911	6.6568	5.7302	4.9473	4.6195	4.5559	2.9830	3.0941	2.5331	2.1850	1.7751		1.7753	1.0964
H15	7.0446	5.3663	5.9911	6.6568	5.7302	4.6195	4.9473	4.5559	2.9830	2.5331	3.0941	2.1850	1.7751	1.7753		1.0964
C16	7.0030	5.3944	5.9221	6.3881	5.5146	4.3740	4.3740	4.2173	2.7812	2.1786	2.1786	1.5339	1.0975	1.0964	1.0964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.771	H1	C3	C5	121.002
H2	C3	C5	122.227	C3	C5	H4	118.977
C3	C5	C8	127.558	H4	C5	C8	113.466
C5	C8	H6	109.465	C5	C8	H7	109.465
C5	C8	S9	114.280	H6	C8	H7	106.798
H6	C8	S9	108.280	H7	C8	S9	108.280
C8	S9	C12	98.809	S9	C12	H10	108.535
S9	C12	H11	108.535	S9	C12	C16	110.024
H10	C12	H11	108.275	H10	C12	C16	110.702
H11	C12	C16	110.702	C12	C16	H13	110.061
C12	C16	H14	111.254	C12	C16	H15	111.254
H13	C16	H14	108.016	H13	C16	H15	108.016
H14	C16	H15	108.117

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

using model chemistry: BLYP/cc-pVTZ

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	0.097
2	H	0.100
3	C	-0.238
4	H	0.101
5	C	-0.104
6	H	0.092
7	H	0.092
8	C	-0.105
9	S	-0.073
10	H	0.093
11	H	0.093
12	C	-0.150
13	H	0.092
14	H	0.097
15	H	0.097
16	C	-0.284

	x	y	z	Total
	1.348	-1.078	0.000	1.726
CHELPG
AIM
ESP

<r²>	302.750
(<r²>)^1/2	17.400

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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