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	hartrees
Energy at 0K	-630.267334
Energy at 298.15K	-630.275787
Nuclear repulsion energy	293.099414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3041	5.00
2	A	3171	3016	21.30
3	A	3161	3006	17.50
4	A	3159	3004	4.64
5	A	3144	2989	1.75
6	A	3092	2941	19.02
7	A	3082	2931	0.78
8	A	3081	2930	20.56
9	A	1832	1742	300.90
10	A	1530	1455	3.76
11	A	1522	1447	10.92
12	A	1511	1437	1.53
13	A	1500	1426	15.79
14	A	1485	1413	20.51
15	A	1440	1369	6.06
16	A	1405	1336	26.87
17	A	1324	1259	24.27
18	A	1291	1228	0.04
19	A	1169	1112	165.75
20	A	1096	1042	8.07
21	A	1067	1015	0.09
22	A	1034	983	3.05
23	A	1016	966	3.93
24	A	965	918	37.57
25	A	804	765	6.11
26	A	716	680	0.27
27	A	655	623	60.47
28	A	518	493	2.35
29	A	452	429	3.31
30	A	379	361	1.84
31	A	307	292	1.01
32	A	263	250	0.10
33	A	161	153	1.08
34	A	149	142	0.17
35	A	90	86	0.30
36	A	56	53	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	-2.057	-0.959	-0.001
C2	-1.150	-0.118	-0.001
S3	0.199	-0.572	0.001
H4	-1.141	1.790	0.887
H5	-2.620	1.373	-0.001
H6	-1.138	1.793	-0.886
C7	-1.531	1.292	0.002
H8	1.112	1.177	-0.892
H9	1.110	1.174	0.892
C10	1.220	0.555	-0.002
H11	2.768	-0.666	0.890
H12	3.376	0.753	0.000
H13	2.771	-0.664	-0.889
C14	2.633	-0.048	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2363	2.2892	3.0300	2.3981	3.0325	2.3113	3.9236	3.9218	3.6095	4.9160	5.6962	4.9181	4.7782
C2	1.2363		1.4238	2.1040	2.0929	2.1059	1.4604	2.7549	2.7528	2.4639	4.0560	4.6093	4.0579	3.7846
S3	2.2892	1.4238		2.8557	3.4242	2.8573	2.5428	2.1652	2.1616	1.5201	2.7204	3.4418	2.7232	2.4901
H4	3.0300	2.1040	2.8557		1.7745	1.7727	1.0879	2.9348	2.3336	2.8083	4.6164	4.7180	4.9472	4.2902
H5	2.3981	2.0929	3.4242	1.7745		1.7762	1.0919	3.8412	3.8404	3.9255	5.8293	6.0273	5.8307	5.4416
H6	3.0325	2.1059	2.8573	1.7727	1.7762		1.0919	2.3324	2.9321	2.8057	4.9455	4.7159	4.6170	4.2890
C7	2.3113	1.4604	2.5428	1.0879	1.0919	1.0919		2.7918	2.7896	2.8476	4.8069	4.9360	4.8088	4.3743
H8	3.9236	2.7549	2.1652	2.9348	3.8412	2.3324	2.7918		1.7840	1.0911	3.0524	2.4703	2.4785	2.1475
H9	3.9218	2.7528	2.1616	2.3336	3.8404	2.9321	2.7896	1.7840		1.0933	2.4772	2.4708	3.0509	2.1467
C10	3.6095	2.4639	1.5201	2.8083	3.9255	2.8057	2.8476	1.0911	1.0933		2.1645	2.1651	2.1628	1.5367
H11	4.9160	4.0560	2.7204	4.6164	5.8293	4.9455	4.8069	3.0524	2.4772	2.1645		1.7816	1.7784	1.0918
H12	5.6962	4.6093	3.4418	4.7180	6.0273	4.7159	4.9360	2.4703	2.4708	2.1651	1.7816		1.7784	1.0919
H13	4.9181	4.0579	2.7232	4.9472	5.8307	4.6170	4.8088	2.4785	3.0509	2.1628	1.7784	1.7784		1.0902
C14	4.7782	3.7846	2.4901	4.2902	5.4416	4.2890	4.3743	2.1475	2.1467	1.5367	1.0918	1.0919	1.0902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.592	O1	C2	C7	117.740
C2	S3	C10	113.600	C2	C7	H4	110.450
C2	C7	H5	109.324	C2	C7	H6	110.358
S3	C2	C7	123.668	S3	C10	H8	110.963
S3	C10	H9	110.546	S3	C10	C14	109.093
H4	C7	H5	108.997	H4	C7	H6	108.826
H5	C7	H6	108.852	H8	C10	H9	109.511
H8	C10	C14	108.422	H9	C10	C14	108.235
C10	C14	H11	109.706	C10	C14	H12	109.752
C10	C14	H13	109.668	H11	C14	H12	109.345
H11	C14	H13	109.181	H12	C14	H13	109.172

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

using model chemistry: HSEh1PBE/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	-0.413
2	C	0.268
3	S	0.155
4	H	0.202
5	H	0.220
6	H	0.202
7	C	-0.597
8	H	0.204
9	H	0.204
10	C	-0.495
11	H	0.197
12	H	0.186
13	H	0.197
14	C	-0.530

	x	y	z	Total
	-2.567	3.496	-0.000	4.337
CHELPG
AIM
ESP

	x	y	z
x	12.521	-0.122	0.000
y	-0.122	8.712	0.000
z	0.000	0.000	6.466

<r²>	250.428
(<r²>)^1/2	15.825

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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