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	hartrees
Energy at 0K	-628.262752
Energy at 298.15K	-628.271095
Nuclear repulsion energy	289.963516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3058	2.41
2	A	3101	3038	15.26
3	A	3087	3025	11.39
4	A	3074	3012	0.69
5	A	3068	3006	3.83
6	A	3011	2949	15.75
7	A	2997	2936	15.91
8	A	2991	2930	0.91
9	A	1731	1696	253.83
10	A	1484	1454	10.45
11	A	1473	1443	18.35
12	A	1458	1429	0.30
13	A	1450	1420	27.09
14	A	1429	1400	38.82
15	A	1405	1377	19.97
16	A	1369	1342	45.17
17	A	1275	1249	19.17
18	A	1249	1224	0.19
19	A	1142	1119	167.42
20	A	1094	1072	6.61
21	A	1032	1011	0.00
22	A	1015	995	13.62
23	A	1015	994	5.12
24	A	955	936	23.62
25	A	796	780	11.37
26	A	663	650	0.10
27	A	616	604	70.71
28	A	504	494	0.77
29	A	432	423	4.48
30	A	364	357	1.07
31	A	304	298	1.80
32	A	257	252	0.05
33	A	162	159	0.74
34	A	160	157	1.06
35	A	89	87	0.46
36	A	48	47	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	2.432	-0.769	-0.000
C2	1.437	-0.047	-0.000
S3	-0.227	-0.850	0.000
H4	0.948	1.850	-0.889
H5	2.510	1.775	-0.001
H6	0.949	1.850	0.889
C7	1.462	1.440	-0.000
H8	-1.237	1.210	0.896
H9	-1.238	1.209	-0.897
C10	-1.428	0.594	-0.000
H11	-3.017	-0.583	-0.891
H12	-3.568	0.862	0.000
H13	-3.016	-0.583	0.892
C14	-2.831	0.040	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2291	2.6599	3.1381	2.5447	3.1378	2.4124	4.2639	4.2641	4.0930	5.5242	6.2173	5.5241	5.3246
C2	1.2291		1.8469	2.1510	2.1148	2.1509	1.4875	3.0878	3.0880	2.9354	4.5734	5.0865	4.5733	4.2687
S3	2.6599	1.8469		3.0749	3.7920	3.0752	2.8450	2.4628	2.4628	1.8777	2.9410	3.7540	2.9410	2.7519
H4	3.1381	2.1510	3.0749		1.7989	1.7773	1.1052	2.8930	2.2773	2.8300	4.6514	4.7068	4.9802	4.2830
H5	2.5447	2.1148	3.7920	1.7989		1.7989	1.1006	3.8948	3.8950	4.1113	6.0747	6.1462	6.0746	5.6160
H6	3.1378	2.1509	3.0752	1.7773	1.7989		1.1052	2.2777	2.8944	2.8308	4.9810	4.7075	4.6516	4.2836
C7	2.4124	1.4875	2.8450	1.1052	1.1006	1.1052		2.8535	2.8539	3.0109	4.9946	5.0626	4.9944	4.5154
H8	4.2639	3.0878	2.4628	2.8930	3.8948	2.2777	2.8535		1.7930	1.1040	3.0944	2.5207	2.5255	2.1704
H9	4.2641	3.0880	2.4628	2.2773	3.8950	2.8944	2.8539	1.7930		1.1040	2.5255	2.5207	3.0944	2.1704
C10	4.0930	2.9354	1.8777	2.8300	4.1113	2.8308	3.0109	1.1040	1.1040		2.1691	2.1568	2.1690	1.5087
H11	5.5242	4.5734	2.9410	4.6514	6.0747	4.9810	4.9946	3.0944	2.5255	2.1691		1.7853	1.7833	1.1034
H12	6.2173	5.0865	3.7540	4.7068	6.1462	4.7075	5.0626	2.5207	2.5207	2.1568	1.7853		1.7853	1.1041
H13	5.5241	4.5733	2.9410	4.9802	6.0746	4.6516	4.9944	2.5255	3.0944	2.1690	1.7833	1.7853		1.1034
C14	5.3246	4.2687	2.7519	4.2830	5.6160	4.2836	4.5154	2.1704	2.1704	1.5087	1.1034	1.1041	1.1034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.308	O1	C2	C7	124.978
C2	S3	C10	104.011	C2	C7	H4	111.266
C2	C7	H5	108.669	C2	C7	H6	111.262
S3	C2	C7	116.714	S3	C10	H8	108.573
S3	C10	H9	108.572	S3	C10	C14	108.214
H4	C7	H5	109.280	H4	C7	H6	107.049
H5	C7	H6	109.277	H8	C10	H9	108.592
H8	C10	C14	111.405	H9	C10	C14	111.405
C10	C14	H11	111.334	C10	C14	H12	110.309
C10	C14	H13	111.333	H11	C14	H12	107.948
H11	C14	H13	107.827	H12	C14	H13	107.949

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

using model chemistry: LSDA/6-31G

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	-0.335
2	C	0.056
3	S	0.290
4	H	0.204
5	H	0.218
6	H	0.204
7	C	-0.556
8	H	0.204
9	H	0.204
10	C	-0.561
11	H	0.197
12	H	0.182
13	H	0.197
14	C	-0.504

	x	y	z	Total
	-2.746	3.846	-0.000	4.725
CHELPG
AIM
ESP

	x	y	z
x	13.360	-0.087	-0.000
y	-0.087	8.910	-0.000
z	-0.000	-0.000	6.315

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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