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	hartrees
Energy at 0K	-630.586246
Energy at 298.15K
HF Energy	-630.586246
Nuclear repulsion energy	293.031726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3040	5.45
2	A	3167	3017	26.62
3	A	3162	3012	3.06
4	A	3157	3007	20.17
5	A	3147	2997	0.15
6	A	3094	2948	19.73
7	A	3078	2932	1.63
8	A	3072	2927	24.81
9	A	1813	1727	376.30
10	A	1510	1438	13.48
11	A	1506	1435	4.90
12	A	1495	1424	0.73
13	A	1491	1420	17.52
14	A	1476	1406	24.35
15	A	1430	1363	8.13
16	A	1407	1340	25.12
17	A	1322	1259	24.34
18	A	1285	1224	0.00
19	A	1170	1115	161.48
20	A	1089	1038	4.76
21	A	1058	1008	0.01
22	A	1034	985	1.60
23	A	1013	965	5.18
24	A	967	921	42.18
25	A	798	761	4.36
26	A	711	677	0.45
27	A	658	626	60.70
28	A	525	500	2.24
29	A	460	438	3.53
30	A	389	370	2.16
31	A	320	305	1.13
32	A	247	235	0.11
33	A	180	171	0.03
34	A	177	168	1.22
35	A	79	75	0.55
36	A	46i	44i	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	2.350	-0.827	-0.001
C2	1.403	-0.076	0.000
S3	-0.235	-0.805	0.000
H4	1.081	1.864	-0.884
H5	2.618	1.661	-0.001
H6	1.083	1.864	0.885
C7	1.552	1.427	0.000
H8	-1.247	1.213	0.887
H9	-1.247	1.213	-0.888
C10	-1.410	0.596	-0.000
H11	-3.023	-0.568	-0.886
H12	-3.552	0.871	-0.000
H13	-3.023	-0.567	0.886
C14	-2.835	0.045	-0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2089	2.5851	3.1043	2.5025	3.1045	2.3912	4.2300	4.2295	4.0208	5.4523	6.1416	5.4527	5.2578
C2	1.2089		1.7927	2.1569	2.1195	2.1568	1.5104	3.0777	3.0778	2.8923	4.5410	5.0446	4.5409	4.2395
S3	2.5851	1.7927		3.1048	3.7706	3.1058	2.8593	2.4258	2.4258	1.8291	2.9357	3.7164	2.9357	2.7354
H4	3.1043	2.1569	3.1048		1.7840	1.7692	1.0934	2.9971	2.4176	2.9316	4.7709	4.8201	5.0886	4.4074
H5	2.5025	2.1195	3.7706	1.7840		1.7840	1.0907	3.9908	3.9904	4.1659	6.1295	6.2200	6.1297	5.6868
H6	3.1045	2.1568	3.1058	1.7692	1.7840		1.0934	2.4192	2.9993	2.9335	5.0904	4.8220	4.7722	4.4092
C7	2.3912	1.5104	2.8593	1.0934	1.0907	1.0934		2.9445	2.9447	3.0766	5.0696	5.1346	5.0695	4.5996
H8	4.2300	3.0777	2.4258	2.9971	3.9908	2.4192	2.9445		1.7750	1.0927	3.0774	2.4934	2.5148	2.1615
H9	4.2295	3.0778	2.4258	2.4176	3.9904	2.9993	2.9447	1.7750		1.0927	2.5149	2.4934	3.0774	2.1616
C10	4.0208	2.8923	1.8291	2.9316	4.1659	2.9335	3.0766	1.0927	1.0927		2.1779	2.1594	2.1779	1.5278
H11	5.4523	4.5410	2.9357	4.7709	6.1295	5.0904	5.0696	3.0774	2.5149	2.1779		1.7698	1.7723	1.0935
H12	6.1416	5.0446	3.7164	4.8201	6.2200	4.8220	5.1346	2.4934	2.4934	2.1594	1.7698		1.7698	1.0937
H13	5.4527	4.5409	2.9357	5.0886	6.1297	4.7722	5.0695	2.5148	3.0774	2.1779	1.7723	1.7698		1.0935
C14	5.2578	4.2395	2.7354	4.4074	5.6868	4.4092	4.5996	2.1615	2.1616	1.5278	1.0935	1.0937	1.0935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.592	O1	C2	C7	122.741
C2	S3	C10	105.988	C2	C7	H4	110.843
C2	C7	H5	108.061	C2	C7	H6	110.836
S3	C2	C7	119.666	S3	C10	H8	109.660
S3	C10	H9	109.660	S3	C10	C14	108.815
H4	C7	H5	109.541	H4	C7	H6	108.012
H5	C7	H6	109.539	H8	C10	H9	108.618
H8	C10	C14	110.038	H9	C10	C14	110.039
C10	C14	H11	111.290	C10	C14	H12	109.814
C10	C14	H13	111.290	H11	C14	H12	108.030
H11	C14	H13	108.269	H12	C14	H13	108.030

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.369
2	C	0.128
3	S	0.203
4	H	0.178
5	H	0.205
6	H	0.178
7	C	-0.479
8	H	0.186
9	H	0.186
10	C	-0.285
11	H	0.179
12	H	0.171
13	H	0.179
14	C	-0.661

	x	y	z	Total
	-2.937	3.687	0.000	4.714
CHELPG
AIM
ESP

	x	y	z
x	13.585	-0.181	-0.000
y	-0.181	9.814	0.000
z	-0.000	0.000	7.678

<r²>	251.016
(<r²>)^1/2	15.843

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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