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	hartrees
Energy at 0K	-630.641270
Energy at 298.15K	-630.649515
HF Energy	-630.641270
Nuclear repulsion energy	292.188816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3051	10.28
2	A	3065	3025	28.12
3	A	3053	3013	7.04
4	A	3050	3010	23.39
5	A	3040	3000	0.02
6	A	2996	2957	18.46
7	A	2987	2948	2.69
8	A	2981	2942	29.46
9	A	1710	1688	332.90
10	A	1475	1456	3.06
11	A	1467	1448	9.52
12	A	1454	1435	0.58
13	A	1445	1426	12.66
14	A	1435	1416	20.29
15	A	1385	1367	2.35
16	A	1348	1331	15.68
17	A	1266	1250	22.23
18	A	1248	1231	0.00
19	A	1112	1097	139.96
20	A	1048	1035	3.17
21	A	1024	1011	0.01
22	A	996	983	0.64
23	A	967	954	3.84
24	A	914	902	63.64
25	A	778	767	3.55
26	A	664	655	0.19
27	A	619	611	62.94
28	A	502	495	0.99
29	A	431	425	3.23
30	A	365	361	1.52
31	A	297	293	1.39
32	A	243	240	0.07
33	A	154	152	0.87
34	A	127	125	0.02
35	A	91	90	0.37
36	A	51	51	0.13

Atom	x (Å)	y (Å)	z (Å)
O1	2.365	-0.824	-0.000
C2	1.413	-0.076	-0.000
S3	-0.229	-0.804	0.000
H4	1.048	1.862	-0.882
H5	2.593	1.697	-0.000
H6	1.048	1.861	0.883
C7	1.534	1.433	0.000
H8	-1.243	1.209	0.888
H9	-1.244	1.209	-0.888
C10	-1.417	0.595	-0.000
H11	-3.022	-0.580	-0.886
H12	-3.561	0.858	0.000
H13	-3.022	-0.580	0.886
C14	-2.839	0.035	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2105	2.5945	3.1188	2.5318	3.1185	2.4058	4.2360	4.2361	4.0391	5.4650	6.1605	5.4649	5.2742
C2	1.2105		1.7970	2.1601	2.1297	2.1600	1.5144	3.0820	3.0821	2.9085	4.5512	5.0618	4.5512	4.2536
S3	2.5945	1.7970		3.0847	3.7712	3.0848	2.8490	2.4226	2.4226	1.8348	2.9384	3.7234	2.9384	2.7409
H4	3.1188	2.1601	3.0847		1.7866	1.7647	1.0945	2.9680	2.3828	2.9079	4.7465	4.7993	5.0649	4.3842
H5	2.5318	2.1297	3.7712	1.7866		1.7865	1.0911	3.9679	3.9682	4.1582	6.1238	6.2114	6.1236	5.6803
H6	3.1185	2.1600	3.0848	1.7647	1.7865		1.0945	2.3829	2.9690	2.9083	5.0654	4.7997	4.7464	4.3845
C7	2.4058	1.5144	2.8490	1.0945	1.0911	1.0945		2.9247	2.9251	3.0676	5.0597	5.1281	5.0595	4.5911
H8	4.2360	3.0820	2.4226	2.9680	3.9679	2.3829	2.9247		1.7759	1.0932	3.0839	2.5069	2.5227	2.1705
H9	4.2361	3.0821	2.4226	2.3828	3.9682	2.9690	2.9251	1.7759		1.0932	2.5227	2.5069	3.0839	2.1705
C10	4.0391	2.9085	1.8348	2.9079	4.1582	2.9083	3.0676	1.0932	1.0932		2.1780	2.1609	2.1780	1.5285
H11	5.4650	4.5512	2.9384	4.7465	6.1238	5.0654	5.0597	3.0839	2.5227	2.1780		1.7728	1.7718	1.0940
H12	6.1605	5.0618	3.7234	4.7993	6.2114	4.7997	5.1281	2.5069	2.5069	2.1609	1.7728		1.7728	1.0950
H13	5.4649	4.5512	2.9384	5.0649	6.1236	4.7464	5.0595	2.5227	3.0839	2.1780	1.7718	1.7728		1.0940
C14	5.2742	4.2536	2.7409	4.3842	5.6803	4.3845	4.5911	2.1705	2.1705	1.5285	1.0940	1.0950	1.0940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.953	O1	C2	C7	123.188
C2	S3	C10	106.796	C2	C7	H4	110.856
C2	C7	H5	108.280	C2	C7	H6	110.849
S3	C2	C7	118.859	S3	C10	H8	109.128
S3	C10	H9	109.129	S3	C10	C14	109.063
H4	C7	H5	109.611	H4	C7	H6	107.627
H5	C7	H6	109.609	H8	C10	H9	108.503
H8	C10	C14	110.495	H9	C10	C14	110.495
C10	C14	H11	111.256	C10	C14	H12	109.970
C10	C14	H13	111.255	H11	C14	H12	108.070
H11	C14	H13	108.103	H12	C14	H13	108.070

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.614
2	C	0.622
3	S	-0.326
4	H	0.158
5	H	0.140
6	H	0.158
7	C	-0.384
8	H	0.151
9	H	0.151
10	C	-0.027
11	H	0.150
12	H	0.128
13	H	0.150
14	C	-0.455

	x	y	z	Total
	-2.843	3.347	0.000	4.391
CHELPG
AIM
ESP

	x	y	z
x	15.581	0.071	-0.000
y	0.071	11.116	0.000
z	-0.000	0.000	8.497

<r²>	252.710
(<r²>)^1/2	15.897

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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