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	hartrees
Energy at 0K	-628.619412
Energy at 298.15K	-628.628227
Nuclear repulsion energy	294.905219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	2979	13.16
2	A	3258	2960	33.61
3	A	3245	2948	1.49
4	A	3229	2934	38.21
5	A	3227	2932	8.88
6	A	3200	2908	15.06
7	A	3181	2890	1.19
8	A	3166	2877	28.16
9	A	1947	1769	433.46
10	A	1620	1472	2.62
11	A	1613	1465	2.56
12	A	1611	1464	9.36
13	A	1600	1453	11.79
14	A	1584	1439	17.88
15	A	1540	1399	2.18
16	A	1519	1380	16.29
17	A	1421	1291	24.58
18	A	1379	1253	0.02
19	A	1255	1141	162.00
20	A	1157	1052	2.34
21	A	1136	1032	0.13
22	A	1122	1019	1.66
23	A	1052	956	5.12
24	A	1030	935	46.80
25	A	852	774	2.71
26	A	755	686	0.96
27	A	696	632	59.23
28	A	566	515	5.00
29	A	495	449	5.32
30	A	402	365	3.50
31	A	325	296	0.75
32	A	261	237	0.15
33	A	174	158	1.38
34	A	171	155	0.02
35	A	82	75	0.40
36	A	68	61	0.11

Atom	x (Å)	y (Å)	z (Å)
O1	2.313	-0.832	-0.000
C2	1.399	-0.086	-0.000
S3	-0.236	-0.793	0.000
H4	1.107	1.848	-0.876
H5	2.627	1.630	-0.000
H6	1.108	1.848	0.876
C7	1.570	1.413	-0.000
H8	-1.241	1.210	0.878
H9	-1.241	1.210	-0.878
C10	-1.402	0.602	0.000
H11	-3.006	-0.560	-0.877
H12	-3.533	0.865	-0.000
H13	-3.006	-0.560	0.877
C14	-2.823	0.047	-0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.1799	2.5492	3.0673	2.4826	3.0669	2.3647	4.1921	4.1920	3.9820	5.3975	6.0873	5.3977	5.2100
C2	1.1799		1.7809	2.1438	2.1106	2.1437	1.5086	3.0695	3.0693	2.8840	4.5162	5.0228	4.5164	4.2233
S3	2.5492	1.7809		3.0898	3.7506	3.0901	2.8503	2.4065	2.4064	1.8174	2.9148	3.6901	2.9148	2.7192
H4	3.0673	2.1438	3.0898		1.7674	1.7523	1.0823	2.9999	2.4335	2.9355	4.7665	4.8236	5.0788	4.4106
H5	2.4826	2.1106	3.7506	1.7674		1.7674	1.0791	3.9890	3.9885	4.1581	6.1071	6.2074	6.1074	5.6746
H6	3.0669	2.1437	3.0901	1.7523	1.7674		1.0824	2.4345	3.0006	2.9363	5.0796	4.8245	4.7673	4.4114
C7	2.3647	1.5086	2.8503	1.0823	1.0791	1.0824		2.9522	2.9519	3.0806	5.0597	5.1324	5.0599	4.5997
H8	4.1921	3.0695	2.4065	2.9999	3.9890	2.4345	2.9522		1.7558	1.0801	3.0543	2.4785	2.4996	2.1501
H9	4.1920	3.0693	2.4064	2.4335	3.9885	3.0006	2.9519	1.7558		1.0801	2.4997	2.4784	3.0543	2.1501
C10	3.9820	2.8840	1.8174	2.9355	4.1581	2.9363	3.0806	1.0801	1.0801		2.1663	2.1473	2.1663	1.5249
H11	5.3975	4.5162	2.9148	4.7665	6.1071	5.0796	5.0597	3.0543	2.4997	2.1663		1.7544	1.7546	1.0827
H12	6.0873	5.0228	3.6901	4.8236	6.2074	4.8245	5.1324	2.4785	2.4784	2.1473	1.7544		1.7544	1.0833
H13	5.3977	4.5164	2.9148	5.0788	6.1074	4.7673	5.0599	2.4996	3.0543	2.1663	1.7546	1.7544		1.0827
C14	5.2100	4.2233	2.7192	4.4106	5.6746	4.4114	4.5997	2.1501	2.1501	1.5249	1.0827	1.0833	1.0827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.413	O1	C2	C7	122.710
C2	S3	C10	106.540	C2	C7	H4	110.590
C2	C7	H5	108.152	C2	C7	H6	110.584
S3	C2	C7	119.877	S3	C10	H8	109.670
S3	C10	H9	109.669	S3	C10	C14	108.576
H4	C7	H5	109.709	H4	C7	H6	108.096
H5	C7	H6	109.706	H8	C10	H9	108.745
H8	C10	C14	110.086	H9	C10	C14	110.086
C10	C14	H11	111.224	C10	C14	H12	109.676
C10	C14	H13	111.224	H11	C14	H12	108.184
H11	C14	H13	108.245	H12	C14	H13	108.185

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

using model chemistry: HF/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	-0.802
2	C	0.892
3	S	-0.362
4	H	0.171
5	H	0.154
6	H	0.171
7	C	-0.461
8	H	0.145
9	H	0.145
10	C	-0.070
11	H	0.156
12	H	0.131
13	H	0.156
14	C	-0.427

	x	y	z	Total
	-2.868	3.769	0.000	4.736
CHELPG
AIM
ESP

	x	y	z
x	13.202	-0.199	-0.000
y	-0.199	9.850	0.000
z	-0.000	0.000	7.872

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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