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	hartrees
Energy at 0K	-53.095343
Energy at 298.15K	-53.104614
HF Energy	-52.253077
Nuclear repulsion energy	124.237545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3055	6.96
2	A	3185	3035	31.90
3	A	3178	3028	3.55
4	A	3169	3020	22.04
5	A	3163	3013	0.15
6	A	3097	2950	22.61
7	A	3080	2934	2.14
8	A	3073	2928	25.74
9	A	1700	1620	235.67
10	A	1538	1465	3.34
11	A	1526	1454	11.70
12	A	1523	1451	0.66
13	A	1511	1440	16.13
14	A	1503	1432	28.38
15	A	1451	1382	6.84
16	A	1421	1354	22.64
17	A	1339	1276	26.84
18	A	1291	1230	0.00
19	A	1174	1118	154.89
20	A	1094	1043	4.48
21	A	1072	1022	0.49
22	A	1034	985	0.18
23	A	1012	964	2.97
24	A	965	919	49.40
25	A	806	768	3.69
26	A	723	689	0.96
27	A	651	620	63.97
28	A	499	476	1.88
29	A	452	431	3.22
30	A	375	358	1.37
31	A	312	297	0.85
32	A	263	251	0.07
33	A	166	158	0.98
34	A	150	143	0.02
35	A	66	63	0.33

Atom	x (Å)	y (Å)	z (Å)
O1	2.374	-0.978	0.000
C2	1.397	-0.230	-0.000
S3	-0.242	-0.979	-0.000
H4	1.045	1.718	-0.886
H5	2.587	1.530	-0.001
H6	1.046	1.718	0.888
C7	1.523	1.290	0.000
H8	-1.254	1.050	0.890
H9	-1.255	1.049	-0.893
C10	-1.414	0.436	-0.001
H11	-3.024	-0.743	-0.887
H12	-3.562	0.697	0.000
H13	-3.023	-0.741	0.889
C14	-2.843	-0.129	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2301	2.6161	3.1338	2.5171	3.1331	2.4220	4.2507	4.2515	4.0425	5.4756	6.1673	5.4751	5.2855
C2	1.2301		1.8027	2.1690	2.1245	2.1689	1.5246	3.0761	3.0770	2.8885	4.5387	5.0448	4.5381	4.2416
S3	2.6161	1.8027		3.1177	3.7821	3.1184	2.8746	2.4364	2.4364	1.8369	2.9295	3.7188	2.9296	2.7363
H4	3.1338	2.1690	3.1177		1.7884	1.7739	1.0943	2.9817	2.3958	2.9111	4.7556	4.8009	5.0748	4.3952
H5	2.5171	2.1245	3.7821	1.7884		1.7883	1.0915	3.9728	3.9740	4.1479	6.1189	6.2049	6.1181	5.6783
H6	3.1331	2.1689	3.1184	1.7739	1.7883		1.0944	2.3959	2.9859	2.9130	5.0769	4.8024	4.7552	4.3964
C7	2.4220	1.5246	2.8746	1.0943	1.0915	1.0944		2.9260	2.9278	3.0579	5.0589	5.1185	5.0578	4.5905
H8	4.2507	3.0761	2.4364	2.9817	3.9728	2.3959	2.9260		1.7832	1.0940	3.0832	2.4980	2.5176	2.1695
H9	4.2515	3.0770	2.4364	2.3958	3.9740	2.9859	2.9278	1.7832		1.0940	2.5177	2.4979	3.0832	2.1695
C10	4.0425	2.8885	1.8369	2.9111	4.1479	2.9130	3.0579	1.0940	1.0940		2.1837	2.1639	2.1837	1.5371
H11	5.4756	4.5387	2.9295	4.7556	6.1189	5.0769	5.0589	3.0832	2.5177	2.1837		1.7748	1.7763	1.0940
H12	6.1673	5.0448	3.7188	4.8009	6.2049	4.8024	5.1185	2.4980	2.4979	2.1639	1.7748		1.7748	1.0952
H13	5.4751	4.5381	2.9296	5.0748	6.1181	4.7552	5.0578	2.5176	3.0832	2.1837	1.7763	1.7748		1.0940
C14	5.2855	4.2416	2.7363	4.3952	5.6783	4.3964	4.5905	2.1695	2.1695	1.5371	1.0940	1.0952	1.0940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.979	O1	C2	C7	122.736
C2	S3	C10	105.049	C2	C7	H4	110.758
C2	C7	H5	107.445	C2	C7	H6	110.750
S3	C2	C7	119.285	S3	C10	H8	109.857
S3	C10	H9	109.858	S3	C10	C14	108.060
H4	C7	H5	109.804	H4	C7	H6	108.284
H5	C7	H6	109.799	H8	C10	H9	109.165
H8	C10	C14	109.944	H9	C10	C14	109.945
C10	C14	H11	111.065	C10	C14	H12	109.433
C10	C14	H13	111.065	H11	C14	H12	108.324
H11	C14	H13	108.545	H12	C14	H13	108.325

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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