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	hartrees
Energy at 0K	-630.385308
Energy at 298.15K	-630.376265
HF Energy	-630.685560
Nuclear repulsion energy	291.866474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3041	7.37
2	A	3128	3019	23.96
3	A	3117	3008	4.59
4	A	3114	3005	18.59
5	A	3104	2995	0.20
6	A	3058	2951	17.35
7	A	3047	2941	0.82
8	A	3043	2937	21.19
9	A	1795	1733	290.70
10	A	1502	1450	1.98
11	A	1493	1441	7.27
12	A	1482	1430	1.10
13	A	1474	1423	10.83
14	A	1460	1408	16.32
15	A	1413	1364	1.42
16	A	1378	1330	15.39
17	A	1295	1250	27.39
18	A	1271	1227	0.01
19	A	1140	1100	153.18
20	A	1071	1034	4.39
21	A	1042	1006	0.04
22	A	1023	988	2.00
23	A	990	955	3.28
24	A	941	908	53.99
25	A	791	763	3.85
26	A	687	663	0.07
27	A	630	608	65.07
28	A	517	499	2.16
29	A	440	425	2.99
30	A	368	355	1.43
31	A	299	288	1.22
32	A	249	240	0.12
33	A	156	150	0.82
34	A	146	141	0.10
35	A	91	88	0.22
36	A	58	56	0.04

Atom	x (Å)	y (Å)	z (Å)
O1	2.360	-0.828	-0.000
C2	1.419	-0.077	-0.000
S3	-0.233	-0.805	0.000
H4	1.070	1.865	-0.883
H5	2.612	1.682	-0.001
H6	1.071	1.865	0.883
C7	1.550	1.432	-0.000
H8	-1.251	1.214	0.886
H9	-1.252	1.213	-0.887
C10	-1.420	0.598	-0.000
H11	-3.030	-0.575	-0.885
H12	-3.566	0.863	0.000
H13	-3.029	-0.574	0.886
C14	-2.844	0.040	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2033	2.5927	3.1135	2.5228	3.1132	2.4003	4.2419	4.2419	4.0400	5.4672	6.1618	5.4672	5.2759
C2	1.2033		1.8054	2.1618	2.1257	2.1617	1.5146	3.0959	3.0960	2.9188	4.5632	5.0727	4.5631	4.2652
S3	2.5927	1.8054		3.0994	3.7789	3.0997	2.8604	2.4284	2.4284	1.8376	2.9423	3.7267	2.9423	2.7446
H4	3.1135	2.1618	3.0994		1.7857	1.7656	1.0941	2.9905	2.4116	2.9306	4.7710	4.8242	5.0878	4.4085
H5	2.5228	2.1257	3.7789	1.7857		1.7857	1.0910	3.9916	3.9917	4.1758	6.1405	6.2317	6.1404	5.6983
H6	3.1132	2.1617	3.0997	1.7656	1.7857		1.0941	2.4121	2.9922	2.9315	5.0888	4.8252	4.7713	4.4093
C7	2.4003	1.5146	2.8604	1.0941	1.0910	1.0941		2.9465	2.9469	3.0855	5.0779	5.1473	5.0776	4.6097
H8	4.2419	3.0959	2.4284	2.9905	3.9916	2.4121	2.9465		1.7735	1.0927	3.0822	2.5028	2.5217	2.1682
H9	4.2419	3.0960	2.4284	2.4116	3.9917	2.9922	2.9469	1.7735		1.0927	2.5218	2.5028	3.0822	2.1682
C10	4.0400	2.9188	1.8376	2.9306	4.1758	2.9315	3.0855	1.0927	1.0927		2.1789	2.1615	2.1789	1.5293
H11	5.4672	4.5632	2.9423	4.7710	6.1405	5.0888	5.0779	3.0822	2.5218	2.1789		1.7717	1.7708	1.0937
H12	6.1618	5.0727	3.7267	4.8242	6.2317	4.8252	5.1473	2.5028	2.5028	2.1615	1.7717		1.7717	1.0944
H13	5.4672	4.5631	2.9423	5.0878	6.1404	4.7713	5.0776	2.5217	3.0822	2.1789	1.7708	1.7717		1.0936
C14	5.2759	4.2652	2.7446	4.4085	5.6983	4.4093	4.6097	2.1682	2.1682	1.5293	1.0937	1.0944	1.0936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.809	O1	C2	C7	123.473
C2	S3	C10	106.612	C2	C7	H4	111.076
C2	C7	H5	107.822	C2	C7	H6	111.070
S3	C2	C7	118.718	S3	C10	H8	109.407
S3	C10	H9	109.406	S3	C10	C14	109.061
H4	C7	H5	109.619	H4	C7	H6	107.635
H5	C7	H6	109.615	H8	C10	H9	108.442
H8	C10	C14	110.254	H9	C10	C14	110.254
C10	C14	H11	111.225	C10	C14	H12	109.840
C10	C14	H13	111.224	H11	C14	H12	108.146
H11	C14	H13	108.150	H12	C14	H13	108.147

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

using model chemistry: G4

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	-0.291
2	C	0.353
3	S	-0.122
4	H	0.148
5	H	0.151
6	H	0.148
7	C	-0.473
8	H	0.131
9	H	0.131
10	C	-0.193
11	H	0.141
12	H	0.124
13	H	0.141
14	C	-0.390

	x	y	z	Total
	-2.485	3.349	-0.000	4.170
CHELPG
AIM
ESP

<r²>	252.987
(<r²>)^1/2	15.906

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

using model chemistry: G4

States and conformations

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