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	hartrees
Energy at 0K	-592.672210
Energy at 298.15K	-592.682200
Nuclear repulsion energy	289.876180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3124	6.38
2	A	3066	3032	5.57
3	A	3059	3026	3.44
4	A	3054	3021	10.11
5	A	2972	2939	17.60
6	A	2952	2920	21.01
7	A	2927	2895	24.44
8	A	1688	1669	27.68
9	A	1426	1410	4.60
10	A	1408	1393	3.09
11	A	1378	1363	19.55
12	A	1372	1357	6.05
13	A	1337	1322	10.98
14	A	1266	1252	0.73
15	A	1252	1238	2.88
16	A	1212	1199	22.52
17	A	1071	1059	1.16
18	A	1027	1016	6.52
19	A	980	969	4.30
20	A	939	929	4.56
21	A	762	753	5.63
22	A	705	697	0.05
23	A	501	495	0.19
24	A	328	324	0.81
25	A	242	239	0.33
26	A	118	117	0.19
27	A	3051	3018	11.89
28	A	2996	2964	5.77
29	A	2958	2926	8.51
30	A	1411	1395	12.83
31	A	1205	1192	0.03
32	A	1105	1093	1.55
33	A	996	985	0.13
34	A	975	965	9.46
35	A	903	893	37.73
36	A	871	861	7.12
37	A	761	753	5.27
38	A	533	527	15.64
39	A	233	231	0.10
40	A	180	178	0.74
41	A	70	70	0.00
42	A	45	44	1.46

Atom	x (Å)	y (Å)	z (Å)
H1	-3.776	-1.031	0.000
H2	-2.527	0.358	0.000
C3	-2.732	-0.717	0.000
H4	-1.971	-2.670	0.000
C5	-1.744	-1.598	0.000
H6	0.186	-1.708	0.884
H7	0.186	-1.708	-0.884
C8	-0.306	-1.262	0.000
S9	0.000	0.508	0.000
H10	2.133	-0.114	0.890
H11	2.133	-0.114	-0.890
C12	1.798	0.443	0.000
H13	3.444	1.833	0.000
H14	2.010	2.396	-0.888
H15	2.010	2.396	0.888
C16	2.346	1.841	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8682	1.0905	2.4382	2.1099	4.1152	4.1152	3.4774	4.0776	6.0460	6.0460	5.7660	7.7679	6.7832	6.7832	6.7621
H2	1.8682		1.0944	3.0782	2.1063	3.5220	3.5220	2.7483	2.5311	4.7676	4.7676	4.3257	6.1506	5.0520	5.0520	5.0931
C3	1.0905	1.0944		2.0957	1.3234	3.2053	3.2053	2.4858	2.9938	4.9825	4.9825	4.6762	6.6821	5.7415	5.7415	5.6856
H4	2.4382	3.0782	2.0957		1.0960	2.5211	2.5211	2.1798	3.7390	4.9160	4.9160	4.8882	7.0428	6.5037	6.5037	6.2435
C5	2.1099	2.1063	1.3234	1.0960		2.1249	2.1249	1.4758	2.7335	4.2455	4.2455	4.0876	6.2199	5.5522	5.5522	5.3430
H6	4.1152	3.5220	3.2053	2.5211	2.1249		1.7677	1.1054	2.3925	2.5167	3.0791	2.8298	4.8930	4.8281	4.4913	4.2478
H7	4.1152	3.5220	3.2053	2.5211	2.1249	1.7677		1.1054	2.3925	3.0791	2.5167	2.8298	4.8930	4.4913	4.8281	4.2478
C8	3.4774	2.7483	2.4858	2.1798	1.4758	1.1054	1.1054		1.7961	2.8395	2.8395	2.7087	4.8632	4.4200	4.4200	4.0822
S9	4.0776	2.5311	2.9938	3.7390	2.7335	2.3925	2.3925	1.7961		2.3937	2.3937	1.7994	3.6907	2.8973	2.8973	2.6983
H10	6.0460	4.7676	4.9825	4.9160	4.2455	2.5167	3.0791	2.8395	2.3937		1.7803	1.1022	2.5106	3.0786	2.5133	2.1589
H11	6.0460	4.7676	4.9825	4.9160	4.2455	3.0791	2.5167	2.8395	2.3937	1.7803		1.1022	2.5106	2.5133	3.0786	2.1589
C12	5.7660	4.3257	4.6762	4.8882	4.0876	2.8298	2.8298	2.7087	1.7994	1.1022	1.1022		2.1547	2.1560	2.1560	1.5017
H13	7.7679	6.1506	6.6821	7.0428	6.2199	4.8930	4.8930	4.8632	3.6907	2.5106	2.5106	2.1547		1.7785	1.7785	1.0988
H14	6.7832	5.0520	5.7415	6.5037	5.5522	4.8281	4.4913	4.4200	2.8973	3.0786	2.5133	2.1560	1.7785		1.7755	1.0994
H15	6.7832	5.0520	5.7415	6.5037	5.5522	4.4913	4.8281	4.4200	2.8973	2.5133	3.0786	2.1560	1.7785	1.7755		1.0994
C16	6.7621	5.0931	5.6856	6.2435	5.3430	4.2478	4.2478	4.0822	2.6983	2.1589	2.1589	1.5017	1.0988	1.0994	1.0994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.533	H1	C3	C5	121.573
H2	C3	C5	120.894	C3	C5	H4	119.743
C3	C5	C8	125.163	H4	C5	C8	115.094
C5	C8	H6	109.986	C5	C8	H7	109.986
C5	C8	S9	112.962	H6	C8	H7	106.169
H6	C8	S9	108.749	H7	C8	S9	108.749
C8	S9	C12	97.763	S9	C12	H10	108.782
S9	C12	H11	108.782	S9	C12	C16	109.315
H10	C12	H11	107.728	H10	C12	C16	111.085
H11	C12	C16	111.085	C12	C16	H13	110.957
C12	C16	H14	111.019	C12	C16	H15	111.019
H13	C16	H14	108.003	H13	C16	H15	108.003
H14	C16	H15	107.699

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

using model chemistry: LSDA/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	0.118
2	H	0.116
3	C	-0.269
4	H	0.132
5	C	-0.141
6	H	0.124
7	H	0.124
8	C	-0.185
9	S	-0.042
10	H	0.127
11	H	0.127
12	C	-0.245
13	H	0.122
14	H	0.125
15	H	0.125
16	C	-0.359

	x	y	z	Total
	1.383	-1.123	0.000	1.782
CHELPG
AIM
ESP

	x	y	z
x	15.587	1.561	0.000
y	1.561	12.738	0.000
z	0.000	0.000	8.352

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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