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	hartrees
Energy at 0K	-630.287277
Energy at 298.15K	-630.295727
HF Energy	-630.287277
Nuclear repulsion energy	293.285105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3047	4.40
2	A	3163	3020	20.13
3	A	3154	3012	4.06
4	A	3152	3010	16.75
5	A	3139	2997	0.44
6	A	3085	2945	17.78
7	A	3073	2934	1.46
8	A	3069	2930	22.82
9	A	1800	1719	368.28
10	A	1505	1437	4.98
11	A	1497	1430	13.24
12	A	1486	1419	1.13
13	A	1475	1409	18.04
14	A	1460	1394	23.90
15	A	1419	1355	8.04
16	A	1385	1322	28.40
17	A	1309	1250	23.37
18	A	1274	1216	0.00
19	A	1163	1110	168.97
20	A	1087	1038	7.23
21	A	1055	1007	0.00
22	A	1021	975	1.42
23	A	1009	964	4.11
24	A	958	915	34.42
25	A	798	762	4.85
26	A	713	680	0.39
27	A	657	627	60.38
28	A	519	495	1.75
29	A	454	434	3.29
30	A	383	365	2.27
31	A	308	294	0.93
32	A	260	248	0.06
33	A	162	155	1.25
34	A	141	135	0.08
35	A	89	85	0.51
36	A	53	50	0.07

Atom	x (Å)	y (Å)	z (Å)
O1	-2.062	-0.956	-0.001
C2	-1.151	-0.118	-0.001
S3	0.199	-0.573	0.001
H4	-1.135	1.789	0.887
H5	-2.615	1.377	-0.001
H6	-1.132	1.792	-0.886
C7	-1.527	1.293	0.002
H8	1.111	1.175	-0.892
H9	1.110	1.173	0.892
C10	1.220	0.553	-0.002
H11	2.770	-0.666	0.890
H12	3.376	0.753	0.000
H13	2.773	-0.664	-0.889
C14	2.634	-0.048	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2381	2.2927	3.0299	2.3980	3.0323	2.3116	3.9243	3.9224	3.6122	4.9220	5.7000	4.9241	4.7832
C2	1.2381		1.4241	2.1026	2.0928	2.1045	1.4599	2.7533	2.7512	2.4637	4.0579	4.6096	4.0598	3.7857
S3	2.2927	1.4241		2.8530	3.4238	2.8546	2.5415	2.1646	2.1609	1.5203	2.7223	3.4429	2.7251	2.4916
H4	3.0299	2.1026	2.8530		1.7744	1.7727	1.0877	2.9299	2.3275	2.8039	4.6126	4.7124	4.9436	4.2858
H5	2.3980	2.0928	3.4238	1.7744		1.7761	1.0917	3.8367	3.8358	3.9229	5.8286	6.0238	5.8300	5.4399
H6	3.0323	2.1045	2.8546	1.7727	1.7761		1.0917	2.3263	2.9272	2.8012	4.9419	4.7104	4.6131	4.2846
C7	2.3116	1.4599	2.5415	1.0877	1.0917	1.0917		2.7876	2.7854	2.8448	4.8055	4.9326	4.8074	4.3722
H8	3.9243	2.7533	2.1646	2.9299	3.8367	2.3263	2.7876		1.7839	1.0910	3.0527	2.4708	2.4790	2.1480
H9	3.9224	2.7512	2.1609	2.3275	3.8358	2.9272	2.7854	1.7839		1.0932	2.4777	2.4714	3.0511	2.1472
C10	3.6122	2.4637	1.5203	2.8039	3.9229	2.8012	2.8448	1.0910	1.0932		2.1647	2.1652	2.1631	1.5370
H11	4.9220	4.0579	2.7223	4.6126	5.8286	4.9419	4.8055	3.0527	2.4777	2.1647		1.7813	1.7782	1.0917
H12	5.7000	4.6096	3.4429	4.7124	6.0238	4.7104	4.9326	2.4708	2.4714	2.1652	1.7813		1.7781	1.0917
H13	4.9241	4.0598	2.7251	4.9436	5.8300	4.6131	4.8074	2.4790	3.0511	2.1631	1.7782	1.7781		1.0901
C14	4.7832	3.7857	2.4916	4.2858	5.4399	4.2846	4.3722	2.1480	2.1472	1.5370	1.0917	1.0917	1.0901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.736	O1	C2	C7	117.680
C2	S3	C10	113.556	C2	C7	H4	110.392
C2	C7	H5	109.365	C2	C7	H6	110.299
S3	C2	C7	123.584	S3	C10	H8	110.904
S3	C10	H9	110.485	S3	C10	C14	109.167
H4	C7	H5	109.019	H4	C7	H6	108.860
H5	C7	H6	108.874	H8	C10	H9	109.516
H8	C10	C14	108.445	H9	C10	C14	108.259
C10	C14	H11	109.712	C10	C14	H12	109.748
C10	C14	H13	109.675	H11	C14	H12	109.342
H11	C14	H13	109.179	H12	C14	H13	109.168

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.355
2	C	0.139
3	S	0.187
4	H	0.188
5	H	0.209
6	H	0.188
7	C	-0.518
8	H	0.199
9	H	0.199
10	C	-0.267
11	H	0.188
12	H	0.179
13	H	0.188
14	C	-0.722

	x	y	z	Total
	-2.922	3.638	-0.000	4.666
CHELPG
AIM
ESP

	x	y	z
x	13.856	-0.124	0.000
y	-0.124	9.912	0.000
z	0.000	0.000	7.653

<r²>	250.752
(<r²>)^1/2	15.835

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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