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	hartrees
Energy at 0K	-630.679617
Energy at 298.15K	-630.688073
Nuclear repulsion energy	293.501946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3035	8.61
2	A	3155	3011	32.57
3	A	3145	3002	5.41
4	A	3140	2997	24.49
5	A	3130	2987	0.13
6	A	3083	2942	22.10
7	A	3072	2932	0.88
8	A	3066	2927	26.00
9	A	1820	1737	335.79
10	A	1524	1455	4.71
11	A	1516	1447	13.16
12	A	1502	1434	0.61
13	A	1494	1425	16.64
14	A	1480	1412	23.80
15	A	1432	1367	7.87
16	A	1398	1334	27.91
17	A	1326	1265	26.98
18	A	1294	1235	0.29
19	A	1163	1110	165.09
20	A	1093	1043	7.56
21	A	1068	1019	0.77
22	A	1034	987	2.31
23	A	1013	966	3.92
24	A	959	915	45.54
25	A	805	769	7.82
26	A	709	677	0.19
27	A	649	619	68.19
28	A	518	495	1.85
29	A	454	433	3.18
30	A	378	360	1.91
31	A	305	292	1.19
32	A	264	252	0.06
33	A	160	153	1.11
34	A	145	139	0.08
35	A	86	82	0.42
36	A	53	51	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	2.347	-0.821	0.000
C2	1.407	-0.075	-0.000
S3	-0.233	-0.806	-0.000
H4	1.058	1.861	-0.880
H5	2.593	1.675	-0.001
H6	1.060	1.861	0.882
C7	1.534	1.425	0.000
H8	-1.240	1.211	0.884
H9	-1.241	1.209	-0.887
C10	-1.405	0.594	-0.001
H11	-3.011	-0.570	-0.882
H12	-3.541	0.864	0.000
H13	-3.010	-0.569	0.884
C14	-2.821	0.043	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.1992	2.5801	3.1028	2.5083	3.1020	2.3881	4.2158	4.2164	4.0091	5.4353	6.1240	5.4348	5.2390
C2	1.1992		1.7960	2.1556	2.1146	2.1555	1.5055	3.0731	3.0740	2.8904	4.5323	5.0367	4.5317	4.2296
S3	2.5801	1.7960		3.0913	3.7612	3.0920	2.8460	2.4213	2.4213	1.8254	2.9235	3.7052	2.9235	2.7229
H4	3.1028	2.1556	3.0913		1.7787	1.7619	1.0917	2.9692	2.3896	2.9056	4.7401	4.7878	5.0563	4.3734
H5	2.5083	2.1146	3.7612	1.7787		1.7787	1.0884	3.9611	3.9625	4.1411	6.1011	6.1876	6.1002	5.6545
H6	3.1020	2.1555	3.0920	1.7619	1.7787		1.0917	2.3898	2.9740	2.9077	5.0586	4.7895	4.7397	4.3748
C7	2.3881	1.5055	2.8460	1.0917	1.0884	1.0917		2.9192	2.9210	3.0535	5.0411	5.1060	5.0400	4.5686
H8	4.2158	3.0731	2.4213	2.9692	3.9611	2.3898	2.9192		1.7706	1.0909	3.0704	2.4894	2.5101	2.1548
H9	4.2164	3.0740	2.4213	2.3896	3.9625	2.9740	2.9210	1.7706		1.0909	2.5101	2.4893	3.0704	2.1548
C10	4.0091	2.8904	1.8254	2.9056	4.1411	2.9077	3.0535	1.0909	1.0909		2.1710	2.1536	2.1710	1.5197
H11	5.4353	4.5323	2.9235	4.7401	6.1011	5.0586	5.0411	3.0704	2.5101	2.1710		1.7652	1.7659	1.0912
H12	6.1240	5.0367	3.7052	4.7878	6.1876	4.7895	5.1060	2.4894	2.4893	2.1536	1.7652		1.7652	1.0921
H13	5.4348	4.5317	2.9235	5.0563	6.1002	4.7397	5.0400	2.5101	3.0704	2.1710	1.7659	1.7652		1.0912
C14	5.2390	4.2296	2.7229	4.3734	5.6545	4.3748	4.5686	2.1548	2.1548	1.5197	1.0912	1.0921	1.0912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.567	O1	C2	C7	123.604
C2	S3	C10	105.903	C2	C7	H4	111.196
C2	C7	H5	108.144	C2	C7	H6	111.182
S3	C2	C7	118.829	S3	C10	H8	109.674
S3	C10	H9	109.674	S3	C10	C14	108.634
H4	C7	H5	109.354	H4	C7	H6	107.596
H5	C7	H6	109.347	H8	C10	H9	108.494
H8	C10	C14	110.178	H9	C10	C14	110.179
C10	C14	H11	111.447	C10	C14	H12	110.005
C10	C14	H13	111.446	H11	C14	H12	107.891
H11	C14	H13	108.017	H12	C14	H13	107.893

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

using model chemistry: mPW1PW91/6-311G*

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	-0.300
2	C	0.179
3	S	0.149
4	H	0.254
5	H	0.264
6	H	0.254
7	C	-0.745
8	H	0.258
9	H	0.258
10	C	-0.628
11	H	0.244
12	H	0.235
13	H	0.244
14	C	-0.667

	x	y	z	Total
	-2.578	3.518	-0.000	4.361
CHELPG
AIM
ESP

<r²>	250.425
(<r²>)^1/2	15.825

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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