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	hartrees
Energy at 0K	-630.560839
Energy at 298.15K	-630.568987
Nuclear repulsion energy	287.984991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3060	8.75
2	A	3053	3037	30.43
3	A	3037	3021	6.06
4	A	3034	3018	23.09
5	A	3031	3015	0.00
6	A	2987	2971	19.26
7	A	2974	2958	3.15
8	A	2970	2954	30.86
9	A	1683	1674	340.29
10	A	1472	1464	3.96
11	A	1463	1455	10.79
12	A	1451	1444	0.59
13	A	1443	1435	15.28
14	A	1431	1423	23.58
15	A	1382	1375	3.33
16	A	1346	1339	15.21
17	A	1263	1256	33.99
18	A	1237	1230	0.01
19	A	1099	1093	137.19
20	A	1040	1034	4.31
21	A	1016	1010	0.01
22	A	992	987	0.67
23	A	952	947	5.81
24	A	907	902	67.60
25	A	775	771	4.17
26	A	638	635	0.78
27	A	600	597	66.46
28	A	493	490	1.08
29	A	421	418	3.90
30	A	358	356	1.43
31	A	287	286	1.34
32	A	249	248	0.03
33	A	148	148	1.08
34	A	123	122	0.06
35	A	89	89	0.45
36	A	56	56	0.11

Atom	x (Å)	y (Å)	z (Å)
O1	2.396	-0.835	0.000
C2	1.437	-0.072	0.000
S3	-0.234	-0.818	-0.000
H4	1.094	1.887	-0.889
H5	2.644	1.698	-0.000
H6	1.094	1.887	0.890
C7	1.575	1.448	0.000
H8	-1.279	1.223	0.893
H9	-1.280	1.222	-0.895
C10	-1.450	0.605	-0.001
H11	-3.075	-0.576	-0.891
H12	-3.608	0.873	-0.000
H13	-3.074	-0.575	0.893
C14	-2.885	0.042	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2259	2.6306	3.1464	2.5454	3.1460	2.4265	4.3063	4.3066	4.1073	5.5496	6.2431	5.5494	5.3532
C2	1.2259		1.8302	2.1787	2.1423	2.1786	1.5260	3.1390	3.1396	2.9657	4.6270	5.1334	4.6266	4.3232
S3	2.6306	1.8302		3.1418	3.8229	3.1421	2.8991	2.4610	2.4609	1.8716	2.9873	3.7744	2.9873	2.7863
H4	3.1464	2.1787	3.1418		1.7971	1.7785	1.1021	3.0407	2.4646	2.9841	4.8420	4.8914	5.1584	4.4747
H5	2.5454	2.1423	3.8229	1.7971		1.7971	1.0985	4.0515	4.0526	4.2379	6.2189	6.3066	6.2182	5.7715
H6	3.1460	2.1786	3.1421	1.7785	1.7971		1.1021	2.4644	3.0438	2.9853	5.1598	4.8924	4.8414	4.4754
C7	2.4265	1.5260	2.8991	1.1021	1.0985	1.1021		2.9984	2.9998	3.1401	5.1487	5.2146	5.1479	4.6756
H8	4.3063	3.1390	2.4610	3.0407	4.0515	2.4644	2.9984		1.7889	1.1005	3.1063	2.5193	2.5410	2.1846
H9	4.3066	3.1396	2.4609	2.4646	4.0526	3.0438	2.9998	1.7889		1.1005	2.5410	2.5193	3.1063	2.1846
C10	4.1073	2.9657	1.8716	2.9841	4.2379	2.9853	3.1401	1.1005	1.1005		2.1972	2.1748	2.1972	1.5409
H11	5.5496	4.6270	2.9873	4.8420	6.2189	5.1598	5.1487	3.1063	2.5410	2.1972		1.7833	1.7846	1.1013
H12	6.2431	5.1334	3.7744	4.8914	6.3066	4.8924	5.2146	2.5193	2.5193	2.1748	1.7833		1.7833	1.1027
H13	5.5494	4.6266	2.9873	5.1584	6.2182	4.8414	5.1479	2.5410	3.1063	2.1972	1.7846	1.7833		1.1013
C14	5.3532	4.3232	2.7863	4.4747	5.7715	4.4754	4.6756	2.1846	2.1846	1.5409	1.1013	1.1027	1.1013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.434	O1	C2	C7	123.351
C2	S3	C10	106.474	C2	C7	H4	110.966
C2	C7	H5	108.330	C2	C7	H6	110.960
S3	C2	C7	119.215	S3	C10	H8	109.018
S3	C10	H9	109.016	S3	C10	C14	109.089
H4	C7	H5	109.496	H4	C7	H6	107.581
H5	C7	H6	109.493	H8	C10	H9	108.728
H8	C10	C14	110.480	H9	C10	C14	110.480
C10	C14	H11	111.436	C10	C14	H12	109.587
C10	C14	H13	111.435	H11	C14	H12	108.013
H11	C14	H13	108.231	H12	C14	H13	108.014

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

using model chemistry: BLYP/6-31+G**

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	-0.339
2	C	0.160
3	S	0.204
4	H	0.167
5	H	0.182
6	H	0.168
7	C	-0.488
8	H	0.177
9	H	0.177
10	C	-0.201
11	H	0.167
12	H	0.156
13	H	0.167
14	C	-0.699

	x	y	z	Total
	-2.848	3.552	-0.000	4.553
CHELPG
AIM
ESP

<r²>	260.589
(<r²>)^1/2	16.143

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

using model chemistry: BLYP/6-31+G**

States and conformations

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