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	hartrees
Energy at 0K	-630.176867
Energy at 298.15K	-630.185085
Nuclear repulsion energy	290.233876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3062	5.97
2	A	3082	3038	20.78
3	A	3069	3025	17.40
4	A	3065	3021	5.13
5	A	3049	3005	3.68
6	A	2999	2956	20.04
7	A	2995	2952	21.73
8	A	2994	2951	1.15
9	A	1749	1724	262.82
10	A	1485	1464	3.58
11	A	1476	1455	9.96
12	A	1462	1441	0.87
13	A	1453	1432	14.44
14	A	1440	1419	20.49
15	A	1391	1371	4.52
16	A	1351	1332	21.12
17	A	1272	1253	26.69
18	A	1248	1230	0.07
19	A	1117	1101	152.22
20	A	1057	1042	8.27
21	A	1028	1013	0.07
22	A	995	981	2.66
23	A	980	966	4.78
24	A	923	910	47.28
25	A	779	768	6.45
26	A	674	664	0.14
27	A	619	610	61.54
28	A	495	488	1.18
29	A	424	418	2.96
30	A	362	357	1.27
31	A	293	288	1.24
32	A	257	253	0.07
33	A	152	149	0.87
34	A	132	131	0.23
35	A	93	91	0.28
36	A	54	54	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	2.381	-0.831	0.000
C2	1.426	-0.073	-0.000
S3	-0.234	-0.809	0.000
H4	1.060	1.877	-0.890
H5	2.614	1.700	-0.001
H6	1.061	1.877	0.890
C7	1.546	1.440	-0.000
H8	-1.261	1.222	0.894
H9	-1.261	1.222	-0.894
C10	-1.429	0.598	-0.000
H11	-3.039	-0.584	-0.892
H12	-3.582	0.863	0.000
H13	-3.039	-0.584	0.893
C14	-2.852	0.035	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2196	2.6158	3.1417	2.5420	3.1414	2.4198	4.2754	4.2756	4.0693	5.4986	6.1993	5.4985	5.3049
C2	1.2196		1.8163	2.1742	2.1345	2.1741	1.5174	3.1137	3.1138	2.9326	4.5818	5.0948	4.5817	4.2797
S3	2.6158	1.8163		3.1115	3.7963	3.1118	2.8681	2.4449	2.4449	1.8455	2.9515	3.7421	2.9515	2.7508
H4	3.1417	2.1742	3.1115		1.7993	1.7794	1.1036	2.9996	2.4119	2.9363	4.7812	4.8341	5.1024	4.4148
H5	2.5420	2.1345	3.7963	1.7993		1.7993	1.1000	4.0059	4.0059	4.1908	6.1623	6.2527	6.1623	5.7146
H6	3.1414	2.1741	3.1118	1.7794	1.7993		1.1036	2.4124	3.0006	2.9370	5.1031	4.8348	4.7815	4.4154
C7	2.4198	1.5174	2.8681	1.1036	1.1000	1.1036		2.9536	2.9538	3.0914	5.0903	5.1600	5.0902	4.6168
H8	4.2754	3.1137	2.4449	2.9996	4.0059	2.4124	2.9536		1.7883	1.1031	3.1008	2.5130	2.5343	2.1770
H9	4.2756	3.1138	2.4449	2.4119	4.0059	3.0006	2.9538	1.7883		1.1031	2.5343	2.5130	3.1008	2.1770
C10	4.0693	2.9326	1.8455	2.9363	4.1908	2.9370	3.0914	1.1031	1.1031		2.1878	2.1695	2.1877	1.5306
H11	5.4986	4.5818	2.9515	4.7812	6.1623	5.1031	5.0903	3.1008	2.5343	2.1878		1.7854	1.7852	1.1025
H12	6.1993	5.0948	3.7421	4.8341	6.2527	4.8348	5.1600	2.5130	2.5130	2.1695	1.7854		1.7854	1.1035
H13	5.4985	4.5817	2.9515	5.1024	6.1623	4.7815	5.0902	2.5343	3.1008	2.1877	1.7852	1.7854		1.1025
C14	5.3049	4.2797	2.7508	4.4148	5.7146	4.4154	4.6168	2.1770	2.1770	1.5306	1.1025	1.1035	1.1025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.651	O1	C2	C7	123.915
C2	S3	C10	106.419	C2	C7	H4	111.112
C2	C7	H5	108.215	C2	C7	H6	111.106
S3	C2	C7	118.434	S3	C10	H8	109.431
S3	C10	H9	109.431	S3	C10	C14	108.770
H4	C7	H5	109.476	H4	C7	H6	107.443
H5	C7	H6	109.473	H8	C10	H9	108.301
H8	C10	C14	110.446	H9	C10	C14	110.445
C10	C14	H11	111.332	C10	C14	H12	109.832
C10	C14	H13	111.332	H11	C14	H12	108.056
H11	C14	H13	108.110	H12	C14	H13	108.057

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

using model chemistry: PBEPBE/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	-0.378
2	C	0.240
3	S	0.139
4	H	0.191
5	H	0.203
6	H	0.191
7	C	-0.558
8	H	0.192
9	H	0.192
10	C	-0.459
11	H	0.186
12	H	0.173
13	H	0.186
14	C	-0.495

	x	y	z	Total
	-2.464	3.385	-0.000	4.187
CHELPG
AIM
ESP

	x	y	z
x	13.338	-0.023	-0.000
y	-0.023	9.046	-0.000
z	-0.000	-0.000	6.572

<r²>	255.069
(<r²>)^1/2	15.971

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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