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	hartrees
Energy at 0K	-629.662545
Energy at 298.15K	-629.671937
HF Energy	-628.572438
Nuclear repulsion energy	293.583156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3040	4.60
2	A	3191	3022	23.22
3	A	3183	3015	2.75
4	A	3178	3010	16.92
5	A	3168	3000	0.31
6	A	3108	2944	19.22
7	A	3093	2929	0.78
8	A	3089	2926	19.29
9	A	1757	1664	218.27
10	A	1543	1461	4.71
11	A	1533	1452	13.07
12	A	1524	1443	0.60
13	A	1513	1433	16.79
14	A	1502	1423	26.61
15	A	1455	1378	9.13
16	A	1421	1346	29.20
17	A	1352	1281	24.58
18	A	1308	1239	0.29
19	A	1181	1119	156.59
20	A	1105	1046	6.14
21	A	1090	1032	1.19
22	A	1045	990	1.29
23	A	1028	974	3.13
24	A	973	922	43.39
25	A	820	777	7.15
26	A	733	694	0.58
27	A	658	623	65.04
28	A	515	488	1.48
29	A	464	440	3.28
30	A	385	364	1.51
31	A	318	301	1.22
32	A	273	258	0.06
33	A	170	161	0.94
34	A	163	154	0.05
35	A	71	67	0.26

Atom	x (Å)	y (Å)	z (Å)
O1	2.351	-0.819	0.000
C2	1.394	-0.075	0.000
S3	-0.237	-0.811	-0.000
H4	1.050	1.867	-0.883
H5	2.585	1.670	-0.001
H6	1.052	1.867	0.884
C7	1.523	1.431	0.000
H8	-1.232	1.210	0.887
H9	-1.233	1.209	-0.888
C10	-1.390	0.594	-0.000
H11	-3.000	-0.567	-0.883
H12	-3.529	0.870	0.000
H13	-3.000	-0.566	0.885
C14	-2.813	0.045	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2115	2.5872	3.1120	2.5002	3.1113	2.3973	4.2114	4.2120	3.9983	5.4292	6.1169	5.4287	5.2348
C2	1.2115		1.7895	2.1607	2.1127	2.1606	1.5112	3.0553	3.0560	2.8635	4.5096	5.0129	4.5091	4.2086
S3	2.5872	1.7895		3.0995	3.7576	3.1001	2.8497	2.4207	2.4207	1.8175	2.9116	3.6961	2.9116	2.7142
H4	3.1120	2.1607	3.0995		1.7812	1.7662	1.0920	2.9618	2.3762	2.8903	4.7260	4.7689	5.0447	4.3615
H5	2.5002	2.1127	3.7576	1.7812		1.7811	1.0893	3.9461	3.9471	4.1183	6.0816	6.1662	6.0810	5.6373
H6	3.1113	2.1606	3.1001	1.7662	1.7811		1.0920	2.3765	2.9653	2.8920	5.0465	4.7703	4.7259	4.3626
C7	2.3973	1.5112	2.8497	1.0920	1.0893	1.0920		2.9023	2.9037	3.0304	5.0231	5.0824	5.0223	4.5514
H8	4.2114	3.0553	2.4207	2.9618	3.9461	2.3765	2.9023		1.7752	1.0914	3.0689	2.4852	2.5057	2.1541
H9	4.2120	3.0560	2.4207	2.3762	3.9471	2.9653	2.9037	1.7752		1.0914	2.5057	2.4851	3.0689	2.1541
C10	3.9983	2.8635	1.8175	2.8903	4.1183	2.8920	3.0304	1.0914	1.0914		2.1730	2.1565	2.1730	1.5250
H11	5.4292	4.5096	2.9116	4.7260	6.0816	5.0465	5.0231	3.0689	2.5057	2.1730		1.7677	1.7685	1.0914
H12	6.1169	5.0129	3.6961	4.7689	6.1662	4.7703	5.0824	2.4852	2.4851	2.1565	1.7677		1.7677	1.0923
H13	5.4287	4.5091	2.9116	5.0447	6.0810	4.7259	5.0223	2.5057	3.0689	2.1730	1.7685	1.7677		1.0914
C14	5.2348	4.2086	2.7142	4.3615	5.6373	4.3626	4.5514	2.1541	2.1541	1.5250	1.0914	1.0923	1.0914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.822	O1	C2	C7	123.023
C2	S3	C10	105.096	C2	C7	H4	111.179
C2	C7	H5	107.555	C2	C7	H6	111.168
S3	C2	C7	119.155	S3	C10	H8	110.132
S3	C10	H9	110.134	S3	C10	C14	108.278
H4	C7	H5	109.491	H4	C7	H6	107.948
H5	C7	H6	109.485	H8	C10	H9	108.831
H8	C10	C14	109.728	H9	C10	C14	109.729
C10	C14	H11	111.225	C10	C14	H12	109.863
C10	C14	H13	111.225	H11	C14	H12	108.094
H11	C14	H13	108.228	H12	C14	H13	108.094

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

using model chemistry: MP2=FULL/6-311G*

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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