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	hartrees
Energy at 0K	-629.356969
Energy at 298.15K	-629.365536
HF Energy	-628.500996
Nuclear repulsion energy	293.336890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3048	3.42
2	A	3217	3031	17.93
3	A	3206	3021	3.25
4	A	3205	3020	14.23
5	A	3192	3008	1.04
6	A	3133	2952	15.96
7	A	3116	2936	0.79
8	A	3116	2936	15.74
9	A	1762	1660	196.08
10	A	1566	1476	3.24
11	A	1557	1467	9.80
12	A	1552	1462	2.77
13	A	1537	1448	15.22
14	A	1526	1437	22.38
15	A	1475	1390	5.78
16	A	1440	1357	25.09
17	A	1363	1284	22.55
18	A	1323	1246	0.01
19	A	1194	1125	155.35
20	A	1116	1052	6.78
21	A	1101	1037	0.23
22	A	1061	1000	1.81
23	A	1038	978	2.89
24	A	984	927	37.66
25	A	828	781	5.11
26	A	739	696	0.55
27	A	664	625	59.86
28	A	518	488	2.37
29	A	462	436	3.53
30	A	388	365	1.41
31	A	320	301	0.96
32	A	267	252	0.10
33	A	171	161	1.02
34	A	167	157	0.07
35	A	78	73	0.23
36	A	56	52	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	2.359	-0.818	0.000
C2	1.392	-0.071	-0.000
S3	-0.234	-0.811	-0.000
H4	1.044	1.867	-0.884
H5	2.582	1.672	-0.000
H6	1.045	1.866	0.885
C7	1.518	1.433	0.000
H8	-1.233	1.209	0.886
H9	-1.234	1.209	-0.887
C10	-1.393	0.591	-0.000
H11	-3.001	-0.570	-0.885
H12	-3.530	0.869	0.000
H13	-3.000	-0.570	0.886
C14	-2.815	0.042	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2213	2.5929	3.1171	2.5000	3.1167	2.4023	4.2184	4.2188	4.0075	5.4375	6.1255	5.4373	5.2445
C2	1.2213		1.7865	2.1584	2.1107	2.1583	1.5092	3.0523	3.0527	2.8628	4.5087	5.0111	4.5084	4.2084
S3	2.5929	1.7865		3.0961	3.7542	3.0963	2.8466	2.4216	2.4216	1.8189	2.9144	3.6992	2.9145	2.7179
H4	3.1171	2.1584	3.0961		1.7839	1.7689	1.0930	2.9587	2.3711	2.8897	4.7226	4.7651	5.0429	4.3597
H5	2.5000	2.1107	3.7542	1.7839		1.7839	1.0903	3.9437	3.9442	4.1191	6.0807	6.1645	6.0804	5.6374
H6	3.1167	2.1583	3.0963	1.7689	1.7839		1.0930	2.3710	2.9601	2.8902	5.0435	4.7655	4.7223	4.3600
C7	2.4023	1.5092	2.8466	1.0930	1.0903	1.0930		2.8989	2.8996	3.0303	5.0213	5.0796	5.0210	4.5506
H8	4.2184	3.0523	2.4216	2.9587	3.9437	2.3710	2.8989		1.7729	1.0924	3.0705	2.4854	2.5078	2.1562
H9	4.2188	3.0527	2.4216	2.3711	3.9442	2.9601	2.8996	1.7729		1.0924	2.5078	2.4854	3.0705	2.1563
C10	4.0075	2.8628	1.8189	2.8897	4.1191	2.8902	3.0303	1.0924	1.0924		2.1717	2.1550	2.1717	1.5242
H11	5.4375	4.5087	2.9144	4.7226	6.0807	5.0435	5.0213	3.0705	2.5078	2.1717		1.7704	1.7707	1.0923
H12	6.1255	5.0111	3.6992	4.7651	6.1645	4.7655	5.0796	2.4854	2.4854	2.1550	1.7704		1.7704	1.0931
H13	5.4373	4.5084	2.9145	5.0429	6.0804	4.7223	5.0210	2.5078	3.0705	2.1717	1.7707	1.7704		1.0923
C14	5.2445	4.2084	2.7179	4.3597	5.6374	4.3600	4.5506	2.1562	2.1563	1.5242	1.0923	1.0931	1.0923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.867	O1	C2	C7	122.891
C2	S3	C10	105.125	C2	C7	H4	111.075
C2	C7	H5	107.478	C2	C7	H6	111.068
S3	C2	C7	119.242	S3	C10	H8	110.054
S3	C10	H9	110.054	S3	C10	C14	108.461
H4	C7	H5	109.587	H4	C7	H6	108.039
H5	C7	H6	109.585	H8	C10	H9	108.483
H8	C10	C14	109.892	H9	C10	C14	109.892
C10	C14	H11	111.127	C10	C14	H12	109.754
C10	C14	H13	111.127	H11	C14	H12	108.218
H11	C14	H13	108.300	H12	C14	H13	108.218

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

using model chemistry: MP2=FULL/6-31G*

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/6-31G*

States and conformations

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