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	hartrees
Energy at 0K	-628.372240
Energy at 298.15K	-628.380582
Nuclear repulsion energy	294.597389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3060	1.11
2	A	3089	3031	8.84
3	A	3086	3028	8.43
4	A	3070	3013	1.22
5	A	3047	2990	4.01
6	A	2998	2941	17.10
7	A	2992	2936	6.90
8	A	2989	2933	5.82
9	A	1796	1763	269.21
10	A	1447	1420	5.75
11	A	1436	1409	14.13
12	A	1421	1395	0.58
13	A	1409	1383	19.25
14	A	1390	1364	23.65
15	A	1360	1335	11.70
16	A	1317	1292	46.67
17	A	1246	1223	17.45
18	A	1221	1198	0.10
19	A	1129	1108	156.65
20	A	1073	1053	14.11
21	A	1009	991	0.01
22	A	987	968	6.16
23	A	973	954	3.55
24	A	924	907	15.53
25	A	769	755	8.64
26	A	704	691	0.67
27	A	642	630	55.74
28	A	500	491	1.00
29	A	433	425	3.17
30	A	371	364	1.69
31	A	304	298	1.29
32	A	262	257	0.09
33	A	162	159	1.00
34	A	156	153	0.52
35	A	98	96	0.42
36	A	49	48	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	2.364	-0.795	0.000
C2	1.396	-0.066	0.000
S3	-0.226	-0.813	-0.000
H4	0.969	1.850	-0.887
H5	2.532	1.716	-0.001
H6	0.970	1.850	0.887
C7	1.471	1.426	-0.000
H8	-1.209	1.208	0.892
H9	-1.210	1.208	-0.893
C10	-1.386	0.582	-0.000
H11	-2.979	-0.587	-0.890
H12	-3.526	0.857	0.000
H13	-2.979	-0.587	0.891
C14	-2.792	0.035	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2116	2.5900	3.1191	2.5172	3.1188	2.3939	4.1927	4.1930	3.9950	5.4204	6.1170	5.4202	5.2220
C2	1.2116		1.7863	2.1540	2.1132	2.1539	1.4939	3.0348	3.0351	2.8570	4.4953	5.0079	4.4951	4.1893
S3	2.5900	1.7863		3.0510	3.7423	3.0514	2.8102	2.4188	2.4188	1.8149	2.9019	3.6984	2.9020	2.7023
H4	3.1191	2.1540	3.0510		1.8012	1.7736	1.1036	2.8851	2.2716	2.8178	4.6399	4.6882	4.9683	4.2692
H5	2.5172	2.1132	3.7423	1.8012		1.8012	1.0992	3.8796	3.8798	4.0785	6.0386	6.1182	6.0385	5.5826
H6	3.1188	2.1539	3.0514	1.7736	1.8012		1.1036	2.2719	2.8861	2.8185	4.9690	4.6887	4.6401	4.2697
C7	2.3939	1.4939	2.8102	1.1036	1.0992	1.1036		2.8340	2.8343	2.9795	4.9651	5.0297	4.9649	4.4845
H8	4.1927	3.0348	2.4188	2.8851	3.8796	2.2719	2.8340		1.7849	1.1041	3.0873	2.5070	2.5206	2.1624
H9	4.1930	3.0351	2.4188	2.2716	3.8798	2.8861	2.8343	1.7849		1.1041	2.5206	2.5069	3.0873	2.1624
C10	3.9950	2.8570	1.8149	2.8178	4.0785	2.8185	2.9795	1.1041	1.1041		2.1674	2.1573	2.1674	1.5085
H11	5.4204	4.4953	2.9019	4.6399	6.0386	4.9690	4.9651	3.0873	2.5206	2.1674		1.7824	1.7806	1.1021
H12	6.1170	5.0079	3.6984	4.6882	6.1182	4.6887	5.0297	2.5070	2.5069	2.1573	1.7824		1.7824	1.1020
H13	5.4202	4.4951	2.9020	4.9683	6.0385	4.6401	4.9649	2.5206	3.0873	2.1674	1.7806	1.7824		1.1021
C14	5.2220	4.1893	2.7023	4.2692	5.5826	4.2697	4.4845	2.1624	2.1624	1.5085	1.1021	1.1020	1.1021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.257	O1	C2	C7	124.125
C2	S3	C10	104.992	C2	C7	H4	111.149
C2	C7	H5	108.194	C2	C7	H6	111.143
S3	C2	C7	117.619	S3	C10	H8	109.493
S3	C10	H9	109.493	S3	C10	C14	108.445
H4	C7	H5	109.709	H4	C7	H6	106.933
H5	C7	H6	109.706	H8	C10	H9	107.861
H8	C10	C14	110.767	H9	C10	C14	110.767
C10	C14	H11	111.289	C10	C14	H12	110.490
C10	C14	H13	111.289	H11	C14	H12	107.934
H11	C14	H13	107.760	H12	C14	H13	107.934

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	O	-0.367
2	C	0.210
3	S	0.146
4	H	0.170
5	H	0.183
6	H	0.170
7	C	-0.485
8	H	0.172
9	H	0.172
10	C	-0.419
11	H	0.169
12	H	0.154
13	H	0.169
14	C	-0.445

	x	y	z	Total
	-2.648	3.383	-0.000	4.296
CHELPG
AIM
ESP

	x	y	z
x	13.165	0.031	0.000
y	0.031	9.050	-0.000
z	0.000	-0.000	6.649

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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