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	hartrees
Energy at 0K	-628.539214
Energy at 298.15K	-628.548013
Nuclear repulsion energy	294.300251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	2982	11.41
2	A	3274	2964	36.43
3	A	3261	2953	1.31
4	A	3249	2942	33.03
5	A	3246	2939	5.25
6	A	3211	2907	19.24
7	A	3190	2888	1.43
8	A	3177	2877	27.33
9	A	1975	1788	382.71
10	A	1620	1467	1.35
11	A	1611	1459	7.33
12	A	1611	1459	3.00
13	A	1598	1447	10.95
14	A	1582	1432	14.25
15	A	1538	1393	1.65
16	A	1516	1373	16.88
17	A	1422	1287	28.84
18	A	1379	1249	0.01
19	A	1252	1133	165.32
20	A	1157	1048	3.41
21	A	1134	1027	0.21
22	A	1121	1015	2.57
23	A	1052	953	4.87
24	A	1029	932	45.19
25	A	850	770	2.87
26	A	757	685	0.96
27	A	692	627	59.57
28	A	567	513	6.25
29	A	491	445	5.68
30	A	399	362	2.87
31	A	324	293	0.74
32	A	263	238	0.17
33	A	177	161	0.00
34	A	173	156	1.32
35	A	81	74	0.27
36	A	66	60	0.04

Atom	x (Å)	y (Å)	z (Å)
O1	2.317	-0.834	-0.000
C2	1.405	-0.086	-0.000
S3	-0.237	-0.794	0.000
H4	1.110	1.852	-0.878
H5	2.633	1.631	-0.000
H6	1.111	1.852	0.878
C7	1.573	1.415	-0.000
H8	-1.246	1.213	0.879
H9	-1.246	1.213	-0.879
C10	-1.406	0.602	0.000
H11	-3.012	-0.561	-0.879
H12	-3.540	0.867	-0.000
H13	-3.012	-0.561	0.879
C14	-2.829	0.048	-0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.1798	2.5549	3.0728	2.4854	3.0726	2.3687	4.2020	4.2018	3.9903	5.4081	6.0993	5.4083	5.2212
C2	1.1798		1.7880	2.1482	2.1117	2.1481	1.5107	3.0797	3.0795	2.8934	4.5281	5.0357	4.5282	4.2356
S3	2.5549	1.7880		3.0969	3.7579	3.0970	2.8564	2.4119	2.4119	1.8207	2.9200	3.6972	2.9200	2.7250
H4	3.0728	2.1482	3.0969		1.7711	1.7556	1.0843	3.0079	2.4412	2.9435	4.7765	4.8337	5.0895	4.4209
H5	2.4854	2.1117	3.7579	1.7711		1.7711	1.0815	3.9993	3.9988	4.1678	6.1190	6.2199	6.1193	5.6868
H6	3.0726	2.1481	3.0970	1.7556	1.7711		1.0843	2.4419	3.0080	2.9439	5.0898	4.8342	4.7771	4.4214
C7	2.3687	1.5107	2.8564	1.0843	1.0815	1.0843		2.9600	2.9597	3.0880	5.0695	5.1424	5.0697	4.6097
H8	4.2020	3.0797	2.4119	3.0079	3.9993	2.4419	2.9600		1.7581	1.0822	3.0586	2.4809	2.5029	2.1532
H9	4.2018	3.0795	2.4119	2.4412	3.9988	3.0080	2.9597	1.7581		1.0822	2.5029	2.4809	3.0586	2.1532
C10	3.9903	2.8934	1.8207	2.9435	4.1678	2.9439	3.0880	1.0822	1.0822		2.1691	2.1507	2.1691	1.5273
H11	5.4081	4.5281	2.9200	4.7765	6.1190	5.0898	5.0695	3.0586	2.5029	2.1691		1.7583	1.7580	1.0846
H12	6.0993	5.0357	3.6972	4.8337	6.2199	4.8342	5.1424	2.4809	2.4809	2.1507	1.7583		1.7583	1.0852
H13	5.4083	4.5282	2.9200	5.0895	6.1193	4.7771	5.0697	2.5029	3.0586	2.1691	1.7580	1.7583		1.0846
C14	5.2212	4.2356	2.7250	4.4209	5.6868	4.4214	4.6097	2.1532	2.1532	1.5273	1.0846	1.0852	1.0846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.352	O1	C2	C7	122.910
C2	S3	C10	106.596	C2	C7	H4	110.672
C2	C7	H5	107.951	C2	C7	H6	110.669
S3	C2	C7	119.738	S3	C10	H8	109.747
S3	C10	H9	109.747	S3	C10	C14	108.645
H4	C7	H5	109.722	H4	C7	H6	108.102
H5	C7	H6	109.721	H8	C10	H9	108.636
H8	C10	C14	110.030	H9	C10	C14	110.029
C10	C14	H11	111.155	C10	C14	H12	109.655
C10	C14	H13	111.154	H11	C14	H12	108.253
H11	C14	H13	108.275	H12	C14	H13	108.254

All results from a given calculation for C₄H₈OS (s-Ethyl thioacetate)

using model chemistry: HF/6-31G(2df,p)

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	O	-0.405
2	C	0.404
3	S	-0.070
4	H	0.166
5	H	0.183
6	H	0.166
7	C	-0.502
8	H	0.156
9	H	0.156
10	C	-0.292
11	H	0.158
12	H	0.148
13	H	0.158
14	C	-0.426

	x	y	z	Total
	-2.611	3.693	0.000	4.523
CHELPG
AIM
ESP

	x	y	z
x	11.909	-0.232	-0.000
y	-0.232	8.721	0.000
z	-0.000	0.000	6.840

<r²>	250.358
(<r²>)^1/2	15.823

All results from a given calculation for C4H8OS (s-Ethyl thioacetate)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₈OS (s-Ethyl thioacetate)