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	hartrees
Energy at 0K	-625.139863
Energy at 298.15K	-625.148276
Nuclear repulsion energy	289.586860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3053	1.77
2	A	3091	3041	9.98
3	A	3074	3024	6.73
4	A	3065	3015	0.05
5	A	3060	3010	1.02
6	A	3011	2961	13.13
7	A	2994	2945	9.18
8	A	2991	2942	0.11
9	A	1774	1744	221.05
10	A	1502	1478	9.84
11	A	1493	1469	19.39
12	A	1475	1451	26.09
13	A	1461	1437	0.38
14	A	1439	1415	37.26
15	A	1406	1383	22.16
16	A	1371	1349	47.17
17	A	1267	1246	18.23
18	A	1264	1243	0.29
19	A	1107	1089	148.07
20	A	1072	1054	7.31
21	A	1029	1012	2.50
22	A	1024	1007	6.75
23	A	1005	989	13.78
24	A	937	922	40.48
25	A	788	775	12.25
26	A	658	648	0.02
27	A	583	573	74.21
28	A	519	510	0.27
29	A	415	408	5.88
30	A	353	348	0.17
31	A	307	302	2.80
32	A	259	255	0.04
33	A	205	202	1.08
34	A	163	160	0.75
35	A	91	90	0.14
36	A	60	59	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-2.456	-0.758	-0.000
C2	-1.467	-0.046	-0.000
S3	0.229	-0.849	0.000
H4	-0.890	1.820	0.891
H5	-2.458	1.831	0.000
H6	-0.890	1.820	-0.890
C7	-1.427	1.444	0.000
H8	1.244	1.209	-0.901
H9	1.244	1.209	0.901
C10	1.428	0.599	0.000
H11	2.994	-0.602	0.894
H12	3.576	0.837	-0.000
H13	2.994	-0.602	-0.894
C14	2.829	0.023	-0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2188	2.6869	3.1446	2.5887	3.1447	2.4302	4.2859	4.2862	4.1147	5.5254	6.2391	5.5252	5.3424
C2	1.2188		1.8762	2.1464	2.1229	2.1464	1.4905	3.1198	3.1202	2.9661	4.5835	5.1192	4.5833	4.2961
S3	2.6869	1.8762		3.0274	3.7950	3.0277	2.8282	2.4648	2.4648	1.8800	2.9163	3.7471	2.9163	2.7420
H4	3.1446	2.1464	3.0274		1.8032	1.7806	1.1056	2.8520	2.2199	2.7673	4.5776	4.6587	4.9130	4.2251
H5	2.5887	2.1229	3.7950	1.8032		1.8032	1.1014	3.8603	3.8606	4.0770	6.0373	6.1153	6.0371	5.5876
H6	3.1447	2.1464	3.0277	1.7806	1.8032		1.1056	2.2196	2.8522	2.7673	4.9131	4.6586	4.5775	4.2251
C7	2.4302	1.4905	2.8282	1.1056	1.1014	1.1056		2.8283	2.8286	2.9777	4.9531	5.0395	4.9529	4.4868
H8	4.2859	3.1198	2.4648	2.8520	3.8603	2.2196	2.8283		1.8013	1.1033	3.0928	2.5273	2.5188	2.1748
H9	4.2862	3.1202	2.4648	2.2199	3.8606	2.8522	2.8286	1.8013		1.1033	2.5188	2.5273	3.0928	2.1748
C10	4.1147	2.9661	1.8800	2.7673	4.0770	2.7673	2.9777	1.1033	1.1033		2.1667	2.1605	2.1667	1.5144
H11	5.5254	4.5835	2.9163	4.5776	6.0373	4.9131	4.9531	3.0928	2.5188	2.1667		1.7913	1.7882	1.1036
H12	6.2391	5.1192	3.7471	4.6587	6.1153	4.6586	5.0395	2.5273	2.5273	2.1605	1.7913		1.7913	1.1045
H13	5.5252	4.5833	2.9163	4.9130	6.0371	4.5775	4.9529	2.5188	3.0928	2.1667	1.7882	1.7913		1.1036
C14	5.3424	4.2961	2.7420	4.2251	5.5876	4.2251	4.4868	2.1748	2.1748	1.5144	1.1036	1.1045	1.1036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.954	O1	C2	C7	127.248
C2	S3	C10	104.309	C2	C7	H4	110.667
C2	C7	H5	109.054	C2	C7	H6	110.664
S3	C2	C7	113.799	S3	C10	H8	108.610
S3	C10	H9	108.610	S3	C10	C14	107.272
H4	C7	H5	109.579	H4	C7	H6	107.276
H5	C7	H6	109.578	H8	C10	H9	109.445
H8	C10	C14	111.401	H9	C10	C14	111.402
C10	C14	H11	110.737	C10	C14	H12	110.189
C10	C14	H13	110.737	H11	C14	H12	108.437
H11	C14	H13	108.226	H12	C14	H13	108.437

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

using model chemistry: LSDA/3-21G

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	-0.361
2	C	0.109
3	S	0.313
4	H	0.254
5	H	0.265
6	H	0.254
7	C	-0.712
8	H	0.251
9	H	0.251
10	C	-0.700
11	H	0.242
12	H	0.231
13	H	0.242
14	C	-0.637

	x	y	z	Total
	2.175	3.651	0.000	4.250
CHELPG
AIM
ESP

	x	y	z
x	12.784	-0.037	0.000
y	-0.037	8.428	-0.000
z	0.000	-0.000	5.734

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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