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	hartrees
Energy at 0K	-630.594937
Energy at 298.15K	-630.603489
Nuclear repulsion energy	293.584753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3051	4.86
2	A	3160	3023	21.27
3	A	3153	3017	4.27
4	A	3149	3012	17.38
5	A	3135	2999	0.49
6	A	3081	2948	17.14
7	A	3073	2939	1.90
8	A	3067	2934	24.00
9	A	1795	1717	368.15
10	A	1502	1437	4.62
11	A	1494	1429	17.79
12	A	1490	1426	12.06
13	A	1483	1419	1.32
14	A	1470	1406	22.22
15	A	1414	1353	6.85
16	A	1385	1325	25.73
17	A	1293	1237	23.35
18	A	1259	1205	0.00
19	A	1159	1108	159.29
20	A	1084	1037	3.36
21	A	1047	1002	0.01
22	A	1020	975	1.40
23	A	1002	959	5.26
24	A	964	923	45.41
25	A	787	753	4.53
26	A	706	675	0.37
27	A	652	624	62.65
28	A	523	500	1.66
29	A	450	431	3.45
30	A	386	370	2.00
31	A	312	299	1.01
32	A	257	246	0.06
33	A	245	234	0.00
34	A	168	160	1.01
35	A	89	85	0.48
36	A	26	25	0.09

Atom	x (Å)	y (Å)	z (Å)
O1	2.354	-0.814	0.000
C2	1.398	-0.073	-0.000
S3	-0.230	-0.810	-0.000
H4	1.038	1.858	-0.882
H5	2.578	1.684	-0.000
H6	1.038	1.858	0.882
C7	1.519	1.429	0.000
H8	-1.231	1.207	0.886
H9	-1.232	1.207	-0.887
C10	-1.399	0.591	-0.000
H11	-3.006	-0.571	-0.884
H12	-3.535	0.866	0.000
H13	-3.006	-0.571	0.885
C14	-2.817	0.042	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2096	2.5839	3.1064	2.5079	3.1063	2.3927	4.2100	4.2102	4.0068	5.4380	6.1235	5.4378	5.2416
C2	1.2096		1.7869	2.1534	2.1166	2.1533	1.5064	3.0555	3.0558	2.8740	4.5193	5.0209	4.5192	4.2167
S3	2.5839	1.7869		3.0833	3.7559	3.0834	2.8411	2.4206	2.4206	1.8248	2.9235	3.7056	2.9235	2.7242
H4	3.1064	2.1534	3.0833		1.7834	1.7646	1.0929	2.9496	2.3610	2.8843	4.7174	4.7612	5.0371	4.3521
H5	2.5079	2.1166	3.7559	1.7834		1.7833	1.0893	3.9400	3.9404	4.1239	6.0868	6.1669	6.0865	5.6398
H6	3.1063	2.1533	3.0834	1.7646	1.7833		1.0929	2.3609	2.9505	2.8846	5.0375	4.7614	4.7172	4.3522
C7	2.3927	1.5064	2.8411	1.0929	1.0893	1.0929		2.8981	2.8985	3.0353	5.0256	5.0848	5.0254	4.5528
H8	4.2100	3.0555	2.4206	2.9496	3.9400	2.3609	2.8981		1.7730	1.0923	3.0734	2.4912	2.5119	2.1585
H9	4.2102	3.0558	2.4206	2.3610	3.9404	2.9505	2.8985	1.7730		1.0923	2.5119	2.4912	3.0734	2.1585
C10	4.0068	2.8740	1.8248	2.8843	4.1239	2.8846	3.0353	1.0923	1.0923		2.1718	2.1537	2.1718	1.5216
H11	5.4380	4.5193	2.9235	4.7174	6.0868	5.0375	5.0256	3.0734	2.5119	2.1718		1.7682	1.7690	1.0922
H12	6.1235	5.0209	3.7056	4.7612	6.1669	4.7614	5.0848	2.4912	2.4912	2.1537	1.7682		1.7682	1.0928
H13	5.4378	4.5192	2.9235	5.0371	6.0865	4.7172	5.0254	2.5119	3.0734	2.1718	1.7690	1.7682		1.0922
C14	5.2416	4.2167	2.7242	4.3521	5.6398	4.3522	4.5528	2.1585	2.1585	1.5216	1.0922	1.0928	1.0922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.858	O1	C2	C7	123.149
C2	S3	C10	105.445	C2	C7	H4	110.876
C2	C7	H5	108.184	C2	C7	H6	110.873
S3	C2	C7	118.993	S3	C10	H8	109.583
S3	C10	H9	109.583	S3	C10	C14	108.651
H4	C7	H5	109.617	H4	C7	H6	107.667
H5	C7	H6	109.616	H8	C10	H9	108.503
H8	C10	C14	110.255	H9	C10	C14	110.254
C10	C14	H11	111.320	C10	C14	H12	109.847
C10	C14	H13	111.319	H11	C14	H12	108.041
H11	C14	H13	108.152	H12	C14	H13	108.042

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

using model chemistry: B1B95/6-31+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	-0.358
2	C	0.138
3	S	0.211
4	H	0.180
5	H	0.201
6	H	0.180
7	C	-0.499
8	H	0.192
9	H	0.192
10	C	-0.256
11	H	0.181
12	H	0.172
13	H	0.181
14	C	-0.715

	x	y	z	Total
	-2.922	3.581	0.000	4.622
CHELPG
AIM
ESP

	x	y	z
x	13.869	-0.109	0.000
y	-0.109	9.919	0.000
z	0.000	0.000	7.641

<r²>	250.013
(<r²>)^1/2	15.812

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

using model chemistry: B1B95/6-31+G**

States and conformations

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