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	hartrees
Energy at 0K	-52.256064
Energy at 298.15K	-52.264798
Nuclear repulsion energy	124.904765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3317	2996	18.23
2	A	3297	2979	59.39
3	A	3283	2966	2.23
4	A	3267	2952	13.07
5	A	3265	2949	53.90
6	A	3233	2921	25.98
7	A	3209	2899	3.94
8	A	3192	2884	41.07
9	A	1931	1745	445.01
10	A	1634	1476	1.31
11	A	1625	1468	2.70
12	A	1624	1467	8.33
13	A	1610	1455	13.02
14	A	1600	1446	17.43
15	A	1550	1400	2.26
16	A	1530	1383	14.54
17	A	1435	1296	37.89
18	A	1382	1249	0.08
19	A	1257	1135	162.60
20	A	1162	1050	3.95
21	A	1142	1032	0.37
22	A	1123	1015	0.97
23	A	1052	951	5.22
24	A	1034	934	46.91
25	A	851	769	2.09
26	A	761	688	2.16
27	A	695	628	59.15
28	A	555	502	7.65
29	A	491	444	6.02
30	A	398	359	3.03
31	A	323	292	0.44
32	A	263	238	0.14
33	A	173	156	1.60
34	A	164	148	0.00
35	A	75	68	0.46
36	A	56	50	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	2.333	-0.985	0.000
C2	1.402	-0.240	0.000
S3	-0.245	-0.967	-0.000
H4	1.100	1.710	-0.879
H5	2.624	1.493	-0.001
H6	1.101	1.709	0.880
C7	1.564	1.274	0.000
H8	-1.260	1.053	0.880
H9	-1.260	1.053	-0.881
C10	-1.419	0.442	-0.000
H11	-3.034	-0.725	-0.880
H12	-3.560	0.705	0.000
H13	-3.033	-0.725	0.881
C14	-2.849	-0.117	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.1924	2.5774	3.0906	2.4952	3.0899	2.3858	4.2232	4.2237	4.0138	5.4444	6.1300	5.4440	5.2536
C2	1.1924		1.8000	2.1594	2.1204	2.1592	1.5220	3.0872	3.0879	2.9019	4.5481	5.0508	4.5477	4.2523
S3	2.5774	1.8000		3.1214	3.7789	3.1221	2.8794	2.4264	2.4264	1.8343	2.9345	3.7129	2.9345	2.7393
H4	3.0906	2.1594	3.1214		1.7718	1.7585	1.0851	3.0150	2.4499	2.9531	4.7974	4.8470	5.1091	4.4383
H5	2.4952	2.1204	3.7789	1.7718		1.7717	1.0823	4.0062	4.0068	4.1767	6.1401	6.2334	6.1397	5.7042
H6	3.0899	2.1592	3.1221	1.7585	1.7717		1.0851	2.4505	3.0182	2.9548	5.1109	4.8485	4.7977	4.4396
C7	2.3858	1.5220	2.8794	1.0851	1.0823	1.0851		2.9657	2.9668	3.0963	5.0900	5.1551	5.0894	4.6264
H8	4.2232	3.0872	2.4264	3.0150	4.0062	2.4505	2.9657		1.7609	1.0833	3.0670	2.4869	2.5112	2.1604
H9	4.2237	3.0879	2.4264	2.4499	4.0068	3.0182	2.9668	1.7609		1.0833	2.5113	2.4869	3.0670	2.1604
C10	4.0138	2.9019	1.8343	2.9531	4.1767	2.9548	3.0963	1.0833	1.0833		2.1782	2.1571	2.1782	1.5353
H11	5.4444	4.5481	2.9345	4.7974	6.1401	5.1109	5.0900	3.0670	2.5113	2.1782		1.7596	1.7605	1.0857
H12	6.1300	5.0508	3.7129	4.8470	6.2334	4.8485	5.1551	2.4869	2.4869	2.1571	1.7596		1.7596	1.0868
H13	5.4440	4.5477	2.9345	5.1091	6.1397	4.7977	5.0894	2.5112	3.0670	2.1782	1.7605	1.7596		1.0857
C14	5.2536	4.2523	2.7393	4.4383	5.7042	4.4396	4.6264	2.1604	2.1604	1.5353	1.0857	1.0868	1.0857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.490	O1	C2	C7	122.569
C2	S3	C10	105.967	C2	C7	H4	110.728
C2	C7	H5	107.822	C2	C7	H6	110.711
S3	C2	C7	119.941	S3	C10	H8	109.848
S3	C10	H9	109.849	S3	C10	C14	108.442
H4	C7	H5	109.667	H4	C7	H6	108.244
H5	C7	H6	109.663	H8	C10	H9	108.731
H8	C10	C14	109.982	H9	C10	C14	109.982
C10	C14	H11	111.257	C10	C14	H12	109.514
C10	C14	H13	111.257	H11	C14	H12	108.183
H11	C14	H13	108.344	H12	C14	H13	108.184

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

using model chemistry: HF/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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Number	Element	Mulliken
1	O	-0.379
2	C	0.372
3	S	-0.047
4	H	0.183
5	H	0.220
6	H	0.183
7	C	-0.569
8	H	0.176
9	H	0.176
10	C	-0.335
11	H	0.179
12	H	0.178
13	H	0.179
14	C	-0.517

	x	y	z	Total
	-2.799	3.871	0.000	4.777
CHELPG
AIM
ESP

	x	y	z
x	12.241	-0.359	0.000
y	-0.359	9.000	0.000
z	0.000	0.000	6.975

<r²>	198.710
(<r²>)^1/2	14.096

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

using model chemistry: HF/CEP-121G*

States and conformations

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