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	hartrees
Energy at 0K	-592.751743
Energy at 298.15K	-592.762203
Nuclear repulsion energy	286.642129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3370	3067	18.95
2	A	3295	2999	7.17
3	A	3272	2978	20.69
4	A	3223	2933	43.42
5	A	3177	2891	32.64
6	A	3163	2879	22.31
7	A	3163	2878	39.44
8	A	1848	1682	25.73
9	A	1620	1474	1.80
10	A	1611	1467	2.34
11	A	1594	1451	8.53
12	A	1573	1432	6.83
13	A	1537	1399	1.38
14	A	1450	1320	3.52
15	A	1435	1306	5.74
16	A	1409	1283	46.53
17	A	1175	1069	3.64
18	A	1150	1046	1.28
19	A	1055	960	3.46
20	A	994	905	3.08
21	A	817	744	1.31
22	A	751	683	2.35
23	A	542	493	0.74
24	A	358	326	0.52
25	A	260	237	0.19
26	A	133	121	0.25
27	A	3238	2947	50.75
28	A	3210	2922	1.23
29	A	3195	2907	19.10
30	A	1610	1465	7.05
31	A	1375	1251	0.00
32	A	1294	1178	2.69
33	A	1136	1034	0.06
34	A	1127	1026	7.12
35	A	1076	979	53.97
36	A	1000	910	1.11
37	A	848	772	2.33
38	A	606	551	12.39
39	A	256	233	0.14
40	A	150	137	0.56
41	A	74	67	0.18
42	A	39	36	1.98

Atom	x (Å)	y (Å)	z (Å)
H1	-3.766	-1.324	0.000
H2	-2.711	0.169	0.000
C3	-2.779	-0.902	0.000
H4	-1.864	-2.749	0.000
C5	-1.720	-1.681	0.000
H6	0.210	-1.697	0.872
H7	0.210	-1.697	-0.872
C8	-0.275	-1.273	0.000
S9	0.000	0.519	0.000
H10	2.171	0.014	0.876
H11	2.171	0.014	-0.876
C12	1.815	0.541	0.000
H13	3.409	1.983	0.000
H14	1.984	2.510	-0.877
H15	1.984	2.510	0.877
C16	2.325	1.975	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8278	1.0734	2.3763	2.0764	4.0869	4.0869	3.4911	4.1926	6.1483	6.1483	5.8838	7.9001	6.9664	6.9664	6.9269
H2	1.8278		1.0729	3.0377	2.0980	3.5734	3.5734	2.8302	2.7333	4.9619	4.9619	4.5409	6.3830	5.3192	5.3192	5.3501
C3	1.0734	1.0729		2.0607	1.3140	3.2128	3.2128	2.5310	3.1211	5.1093	5.1093	4.8148	6.8272	5.9243	5.9243	5.8589
H4	2.3763	3.0377	2.0607		1.0775	2.4830	2.4830	2.1687	3.7621	4.9679	4.9679	4.9347	7.0843	6.5750	6.5750	6.3133
C5	2.0764	2.0980	1.3140	1.0775		2.1177	2.1177	1.5018	2.7927	4.3337	4.3337	4.1750	6.3031	5.6617	5.6617	5.4523
H6	4.0869	3.5734	3.2128	2.4830	2.1177		1.7442	1.0842	2.3910	2.6029	3.1356	2.8886	4.9534	4.8896	4.5660	4.3264
H7	4.0869	3.5734	3.2128	2.4830	2.1177	1.7442		1.0842	2.3910	3.1356	2.6029	2.8886	4.9534	4.5660	4.8896	4.3264
C8	3.4911	2.8302	2.5310	2.1687	1.5018	1.0842	1.0842		1.8128	2.8993	2.8993	2.7667	4.9161	4.4924	4.4924	4.1600
S9	4.1926	2.7333	3.1211	3.7621	2.7927	2.3910	2.3910	1.8128		2.3949	2.3949	1.8151	3.7099	2.9444	2.9444	2.7432
H10	6.1483	4.9619	5.1093	4.9679	4.3337	2.6029	3.1356	2.8993	2.3949		1.7528	1.0824	2.4850	3.0559	2.5027	2.1527
H11	6.1483	4.9619	5.1093	4.9679	4.3337	3.1356	2.6029	2.8993	2.3949	1.7528		1.0824	2.4850	2.5027	3.0559	2.1527
C12	5.8838	4.5409	4.8148	4.9347	4.1750	2.8886	2.8886	2.7667	1.8151	1.0824	1.0824		2.1497	2.1627	2.1627	1.5222
H13	7.9001	6.3830	6.8272	7.0843	6.3031	4.9534	4.9534	4.9161	3.7099	2.4850	2.4850	2.1497		1.7544	1.7544	1.0837
H14	6.9664	5.3192	5.9243	6.5750	5.6617	4.8896	4.5660	4.4924	2.9444	3.0559	2.5027	2.1627	1.7544		1.7543	1.0829
H15	6.9664	5.3192	5.9243	6.5750	5.6617	4.5660	4.8896	4.4924	2.9444	2.5027	3.0559	2.1627	1.7544	1.7543		1.0829
C16	6.9269	5.3501	5.8589	6.3133	5.4523	4.3264	4.3264	4.1600	2.7432	2.1527	2.1527	1.5222	1.0837	1.0829	1.0829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.772	H1	C3	C5	120.522
H2	C3	C5	122.706	C3	C5	H4	118.678
C3	C5	C8	127.889	H4	C5	C8	113.433
C5	C8	H6	108.884	C5	C8	H7	108.884
C5	C8	S9	114.497	H6	C8	H7	107.096
H6	C8	S9	108.614	H7	C8	S9	108.614
C8	S9	C12	99.390	S9	C12	H10	108.851
S9	C12	H11	108.851	S9	C12	C16	110.264
H10	C12	H11	108.131	H10	C12	C16	110.345
H11	C12	C16	110.345	C12	C16	H13	110.021
C12	C16	H14	111.113	C12	C16	H15	111.113
H13	C16	H14	108.146	H13	C16	H15	108.146
H14	C16	H15	108.195

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

using model chemistry: HF/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	CHELPG	ESP
1	H	0.143	0.153	0.185
2	H	0.146	0.198	0.233
3	C	-0.331	-0.410	-0.507
4	H	0.156	0.074	0.085
5	C	-0.168	-0.060	0.050
6	H	0.100	0.002	0.119
7	H	0.100	0.002	0.119
8	C	-0.078	0.237	-0.174
9	S	-0.136	-0.409	-0.307
10	H	0.103	-0.001	0.029
11	H	0.103	-0.001	0.029
12	C	-0.153	0.193	0.135
13	H	0.104	-0.015	0.035
14	H	0.105	0.035	0.075
15	H	0.105	0.035	0.075
16	C	-0.299	-0.032	-0.183

	x	y	z	Total
	1.447	-1.205	0.000	1.883
CHELPG
AIM
ESP	1.429	-1.202	0.000	1.867

	x	y	z
x	14.043	1.181	0.000
y	1.181	11.721	0.000
z	0.000	0.000	7.850

<r²>	296.085
(<r²>)^1/2	17.207

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

using model chemistry: HF/cc-pVTZ

States and conformations

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