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	hartrees
Energy at 0K	-628.629383
Energy at 298.15K	-628.638195
Nuclear repulsion energy	294.477244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	2986	13.11
2	A	3261	2969	32.85
3	A	3247	2956	1.69
4	A	3230	2941	39.36
5	A	3229	2939	9.59
6	A	3204	2917	14.36
7	A	3183	2898	1.43
8	A	3167	2883	28.86
9	A	1942	1768	436.35
10	A	1619	1474	2.40
11	A	1612	1468	2.40
12	A	1611	1466	9.08
13	A	1599	1456	11.43
14	A	1583	1441	17.77
15	A	1539	1401	2.09
16	A	1518	1382	15.92
17	A	1421	1294	25.58
18	A	1381	1257	0.01
19	A	1254	1142	160.32
20	A	1159	1055	2.37
21	A	1136	1034	0.13
22	A	1123	1023	1.65
23	A	1052	958	5.46
24	A	1030	938	48.14
25	A	853	777	2.65
26	A	752	685	1.05
27	A	693	631	61.19
28	A	566	516	5.03
29	A	493	449	5.03
30	A	400	365	3.38
31	A	324	295	0.75
32	A	261	237	0.14
33	A	173	158	1.34
34	A	170	155	0.02
35	A	81	74	0.40
36	A	66	60	0.08

Atom	x (Å)	y (Å)	z (Å)
O1	2.319	-0.830	-0.000
C2	1.403	-0.085	-0.000
S3	-0.237	-0.795	0.000
H4	1.105	1.848	-0.876
H5	2.626	1.635	-0.001
H6	1.107	1.847	0.877
C7	1.570	1.414	-0.000
H8	-1.245	1.209	0.878
H9	-1.245	1.210	-0.877
C10	-1.407	0.602	0.000
H11	-3.009	-0.559	-0.878
H12	-3.537	0.865	-0.000
H13	-3.010	-0.560	0.877
C14	-2.826	0.048	-0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.1808	2.5559	3.0678	2.4846	3.0674	2.3660	4.1994	4.1988	3.9918	5.4070	6.0967	5.4074	5.2199
C2	1.1808		1.7874	2.1424	2.1104	2.1423	1.5079	3.0758	3.0751	2.8930	4.5241	5.0310	4.5246	4.2319
S3	2.5559	1.7874		3.0910	3.7555	3.0913	2.8540	2.4097	2.4097	1.8228	2.9180	3.6948	2.9181	2.7237
H4	3.0678	2.1424	3.0910		1.7675	1.7523	1.0821	3.0015	2.4349	2.9378	4.7670	4.8253	5.0796	4.4119
H5	2.4846	2.1104	3.7555	1.7675		1.7675	1.0791	3.9926	3.9915	4.1634	6.1111	6.2112	6.1118	5.6791
H6	3.0674	2.1423	3.0913	1.7523	1.7675		1.0821	2.4367	3.0016	2.9387	5.0804	4.8267	4.7687	4.4132
C7	2.3660	1.5079	2.8540	1.0821	1.0791	1.0821		2.9561	2.9552	3.0857	5.0632	5.1366	5.0637	4.6039
H8	4.1994	3.0758	2.4097	3.0015	3.9926	2.4367	2.9561		1.7555	1.0797	3.0536	2.4787	2.4989	2.1499
H9	4.1988	3.0751	2.4097	2.4349	3.9915	3.0016	2.9552	1.7555		1.0797	2.4990	2.4786	3.0536	2.1499
C10	3.9918	2.8930	1.8228	2.9378	4.1634	2.9387	3.0857	1.0797	1.0797		2.1651	2.1464	2.1651	1.5240
H11	5.4070	4.5241	2.9180	4.7670	6.1111	5.0804	5.0632	3.0536	2.4990	2.1651		1.7544	1.7544	1.0826
H12	6.0967	5.0310	3.6948	4.8253	6.2112	4.8267	5.1366	2.4787	2.4786	2.1464	1.7544		1.7545	1.0832
H13	5.4074	4.5246	2.9181	5.0796	6.1118	4.7687	5.0637	2.4989	3.0536	2.1651	1.7544	1.7545		1.0826
C14	5.2199	4.2319	2.7237	4.4119	5.6791	4.4132	4.6039	2.1499	2.1499	1.5240	1.0826	1.0832	1.0826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.415	O1	C2	C7	122.808
C2	S3	C10	106.514	C2	C7	H4	110.537
C2	C7	H5	108.180	C2	C7	H6	110.531
S3	C2	C7	119.777	S3	C10	H8	109.568
S3	C10	H9	109.568	S3	C10	C14	108.612
H4	C7	H5	109.735	H4	C7	H6	108.123
H5	C7	H6	109.732	H8	C10	H9	108.775
H8	C10	C14	110.154	H9	C10	C14	110.153
C10	C14	H11	111.204	C10	C14	H12	109.666
C10	C14	H13	111.204	H11	C14	H12	108.206
H11	C14	H13	108.253	H12	C14	H13	108.207

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

using model chemistry: HF/aug-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	O	-0.757
2	C	0.510
3	S	-0.152
4	H	0.306
5	H	0.290
6	H	0.306
7	C	-0.732
8	H	0.275
9	H	0.275
10	C	-0.292
11	H	0.305
12	H	0.290
13	H	0.305
14	C	-0.929

	x	y	z	Total
	-2.835	3.782	0.000	4.726
CHELPG
AIM
ESP

	x	y	z
x	13.343	-0.192	-0.000
y	-0.192	10.007	0.000
z	-0.000	0.000	7.991

<r²>	250.407
(<r²>)^1/2	15.824

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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