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	hartrees
Energy at 0K	-630.257916
Energy at 298.15K	-630.266144
Nuclear repulsion energy	290.664404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3054	9.24
2	A	3062	3030	29.51
3	A	3049	3017	7.35
4	A	3047	3015	23.21
5	A	3033	3002	1.61
6	A	2987	2956	23.19
7	A	2980	2949	1.17
8	A	2978	2947	27.17
9	A	1734	1716	293.40
10	A	1473	1458	4.67
11	A	1464	1449	13.02
12	A	1447	1432	0.19
13	A	1440	1425	16.33
14	A	1428	1413	24.08
15	A	1379	1365	7.61
16	A	1340	1326	24.76
17	A	1270	1257	27.33
18	A	1247	1234	0.29
19	A	1109	1098	149.58
20	A	1053	1042	8.31
21	A	1026	1015	0.69
22	A	992	981	1.76
23	A	976	966	5.02
24	A	916	907	54.68
25	A	778	770	8.29
26	A	668	661	0.16
27	A	614	608	69.11
28	A	495	490	0.81
29	A	427	422	3.29
30	A	360	357	1.33
31	A	292	289	1.52
32	A	259	257	0.05
33	A	151	150	0.91
34	A	132	131	0.15
35	A	89	88	0.38
36	A	52	52	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	2.375	-0.830	0.000
C2	1.427	-0.073	-0.000
S3	-0.235	-0.810	0.000
H4	1.065	1.876	-0.887
H5	2.613	1.697	-0.001
H6	1.066	1.876	0.887
C7	1.547	1.437	-0.000
H8	-1.258	1.218	0.893
H9	-1.259	1.218	-0.893
C10	-1.427	0.598	-0.000
H11	-3.039	-0.579	-0.890
H12	-3.578	0.864	0.000
H13	-3.039	-0.579	0.890
C14	-2.849	0.039	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2128	2.6097	3.1341	2.5376	3.1337	2.4127	4.2651	4.2653	4.0609	5.4921	6.1889	5.4920	5.2949
C2	1.2128		1.8178	2.1716	2.1305	2.1715	1.5143	3.1106	3.1107	2.9317	4.5818	5.0918	4.5817	4.2769
S3	2.6097	1.8178		3.1126	3.7939	3.1130	2.8672	2.4407	2.4407	1.8443	2.9509	3.7386	2.9509	2.7479
H4	3.1341	2.1716	3.1126		1.7931	1.7745	1.1010	2.9997	2.4150	2.9378	4.7824	4.8340	5.1016	4.4133
H5	2.5376	2.1305	3.7939	1.7931		1.7931	1.0974	4.0021	4.0022	4.1871	6.1578	6.2469	6.1578	5.7078
H6	3.1337	2.1715	3.1130	1.7745	1.7931		1.1010	2.4155	3.0009	2.9386	5.1024	4.8347	4.7827	4.4139
C7	2.4127	1.5143	2.8672	1.1010	1.0974	1.1010		2.9522	2.9525	3.0902	5.0880	5.1568	5.0878	4.6124
H8	4.2651	3.1106	2.4407	2.9997	4.0021	2.4155	2.9522		1.7856	1.1002	3.0949	2.5103	2.5298	2.1715
H9	4.2653	3.1107	2.4407	2.4150	4.0022	3.0009	2.9525	1.7856		1.1002	2.5298	2.5103	3.0949	2.1715
C10	4.0609	2.9317	1.8443	2.9378	4.1871	2.9386	3.0902	1.1002	1.1002		2.1852	2.1673	2.1852	1.5273
H11	5.4921	4.5818	2.9509	4.7824	6.1578	5.1024	5.0880	3.0949	2.5298	2.1852		1.7791	1.7798	1.1001
H12	6.1889	5.0918	3.7386	4.8340	6.2469	4.8347	5.1568	2.5103	2.5103	2.1673	1.7791		1.7791	1.1013
H13	5.4920	4.5817	2.9509	5.1016	6.1578	4.7827	5.0878	2.5298	3.0949	2.1852	1.7798	1.7791		1.1001
C14	5.2949	4.2769	2.7479	4.4133	5.7078	4.4139	4.6124	2.1715	2.1715	1.5273	1.1001	1.1013	1.1001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.488	O1	C2	C7	124.056
C2	S3	C10	106.362	C2	C7	H4	111.286
C2	C7	H5	108.258	C2	C7	H6	111.279
S3	C2	C7	118.457	S3	C10	H8	109.353
S3	C10	H9	109.352	S3	C10	C14	108.811
H4	C7	H5	109.301	H4	C7	H6	107.391
H5	C7	H6	109.298	H8	C10	H9	108.479
H8	C10	C14	110.414	H9	C10	C14	110.414
C10	C14	H11	111.510	C10	C14	H12	110.020
C10	C14	H13	111.510	H11	C14	H12	107.834
H11	C14	H13	107.982	H12	C14	H13	107.835

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

using model chemistry: PBEPBE/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	-0.255
2	C	0.134
3	S	0.148
4	H	0.245
5	H	0.252
6	H	0.245
7	C	-0.716
8	H	0.251
9	H	0.251
10	C	-0.610
11	H	0.238
12	H	0.228
13	H	0.238
14	C	-0.648

	x	y	z	Total
	-2.463	3.402	-0.000	4.200
CHELPG
AIM
ESP

	x	y	z
x	14.148	0.121	-0.000
y	0.121	9.897	-0.000
z	-0.000	-0.000	6.780

<r²>	255.150
(<r²>)^1/2	15.973

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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