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	hartrees
Energy at 0K	-630.691551
Energy at 298.15K
HF Energy	-630.691551
Nuclear repulsion energy	293.976281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3034	7.02
2	A	3151	3015	22.02
3	A	3145	3008	1.71
4	A	3138	3002	19.11
5	A	3129	2993	1.50
6	A	3087	2953	16.67
7	A	3069	2936	0.92
8	A	3062	2929	21.14
9	A	1802	1724	370.09
10	A	1504	1438	12.47
11	A	1499	1434	3.01
12	A	1493	1428	4.04
13	A	1491	1427	12.05
14	A	1473	1409	18.85
15	A	1422	1360	4.82
16	A	1402	1341	21.63
17	A	1312	1255	18.58
18	A	1289	1233	0.02
19	A	1166	1115	149.12
20	A	1085	1038	1.85
21	A	1050	1005	0.05
22	A	1035	990	1.46
23	A	1009	965	5.74
24	A	964	922	53.21
25	A	792	758	3.80
26	A	706	676	0.40
27	A	652	624	64.18
28	A	530	507	1.60
29	A	456	437	3.52
30	A	386	370	2.04
31	A	320	306	1.29
32	A	236	225	0.10
33	A	214	205	0.02
34	A	180	172	0.87
35	A	81	77	0.48
36	A	48i	46i	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	2.342	-0.824	-0.001
C2	1.401	-0.077	0.000
S3	-0.234	-0.801	0.000
H4	1.072	1.853	-0.880
H5	2.606	1.659	-0.001
H6	1.074	1.853	0.881
C7	1.546	1.421	0.000
H8	-1.237	1.207	0.884
H9	-1.237	1.207	-0.885
C10	-1.406	0.596	-0.000
H11	-3.009	-0.568	-0.883
H12	-3.542	0.864	-0.000
H13	-3.009	-0.568	0.883
C14	-2.824	0.043	-0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2019	2.5764	3.0914	2.4977	3.0914	2.3825	4.2097	4.2093	4.0078	5.4289	6.1213	5.4292	5.2387
C2	1.2019		1.7883	2.1470	2.1137	2.1469	1.5051	3.0643	3.0645	2.8860	4.5238	5.0315	4.5237	4.2269
S3	2.5764	1.7883		3.0868	3.7580	3.0876	2.8473	2.4126	2.4126	1.8232	2.9208	3.7029	2.9208	2.7242
H4	3.0914	2.1470	3.0868		1.7790	1.7618	1.0893	2.9773	2.3982	2.9144	4.7452	4.8005	5.0620	4.3856
H5	2.4977	2.1137	3.7580	1.7790		1.7790	1.0868	3.9699	3.9697	4.1503	6.1047	6.1996	6.1048	5.6659
H6	3.0914	2.1469	3.0876	1.7618	1.7790		1.0893	2.3996	2.9796	2.9162	5.0638	4.8023	4.7463	4.3872
C7	2.3825	1.5051	2.8473	1.0893	1.0868	1.0893		2.9280	2.9283	3.0645	5.0479	5.1184	5.0477	4.5822
H8	4.2097	3.0643	2.4126	2.9773	3.9699	2.3996	2.9280		1.7690	1.0880	3.0679	2.4925	2.5077	2.1576
H9	4.2093	3.0645	2.4126	2.3982	3.9697	2.9796	2.9283	1.7690		1.0880	2.5078	2.4925	3.0679	2.1576
C10	4.0078	2.8860	1.8232	2.9144	4.1503	2.9162	3.0645	1.0880	1.0880		2.1690	2.1531	2.1690	1.5227
H11	5.4289	4.5238	2.9208	4.7452	6.1047	5.0638	5.0479	3.0679	2.5078	2.1690		1.7642	1.7655	1.0895
H12	6.1213	5.0315	3.7029	4.8005	6.1996	4.8023	5.1184	2.4925	2.4925	2.1531	1.7642		1.7642	1.0897
H13	5.4292	4.5237	2.9208	5.0620	6.1048	4.7463	5.0477	2.5077	3.0679	2.1690	1.7655	1.7642		1.0895
C14	5.2387	4.2269	2.7242	4.3856	5.6659	4.3872	4.5822	2.1576	2.1576	1.5227	1.0895	1.0897	1.0895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.658	O1	C2	C7	122.927
C2	S3	C10	106.085	C2	C7	H4	110.680
C2	C7	H5	108.188	C2	C7	H6	110.673
S3	C2	C7	119.415	S3	C10	H8	109.324
S3	C10	H9	109.324	S3	C10	C14	108.683
H4	C7	H5	109.677	H4	C7	H6	107.944
H5	C7	H6	109.675	H8	C10	H9	108.768
H8	C10	C14	110.361	H9	C10	C14	110.361
C10	C14	H11	111.187	C10	C14	H12	109.904
C10	C14	H13	111.186	H11	C14	H12	108.108
H11	C14	H13	108.237	H12	C14	H13	108.108

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

using model chemistry: wB97X-D/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	-0.755
2	C	0.572
3	S	-0.100
4	H	0.271
5	H	0.163
6	H	0.271
7	C	-0.640
8	H	0.291
9	H	0.291
10	C	-0.232
11	H	0.280
12	H	0.218
13	H	0.280
14	C	-0.910

	x	y	z	Total
	-2.822	3.484	0.001	4.483
CHELPG
AIM
ESP

	x	y	z
x	14.582	-0.043	-0.000
y	-0.043	10.706	0.000
z	-0.000	0.000	8.393

<r²>	249.516
(<r²>)^1/2	15.796

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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