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	hartrees
Energy at 0K	-630.625622
Energy at 298.15K	-630.634208
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3061	6.58
2	A	3165	3032	21.64
3	A	3158	3025	2.77
4	A	3153	3020	16.96
5	A	3143	3010	0.03
6	A	3088	2958	16.96
7	A	3074	2945	0.89
8	A	3069	2939	22.60
9	A	1793	1718	360.72
10	A	1476	1414	3.11
11	A	1467	1405	23.12
12	A	1465	1404	0.77
13	A	1455	1394	1.57
14	A	1442	1381	18.29
15	A	1391	1333	4.83
16	A	1360	1303	26.03
17	A	1273	1219	17.05
18	A	1253	1200	0.00
19	A	1157	1108	161.72
20	A	1084	1039	2.69
21	A	1031	988	0.01
22	A	1006	964	1.28
23	A	1000	958	3.60
24	A	964	924	39.87
25	A	779	746	3.68
26	A	704	674	0.31
27	A	653	625	66.36
28	A	522	500	1.45
29	A	449	430	3.43
30	A	382	366	2.19
31	A	311	298	0.93
32	A	256	245	0.01
33	A	245	235	0.06
34	A	169	162	0.85
35	A	88	84	0.48
36	A	38	36	0.07

Atom	x (Å)	y (Å)	z (Å)
O1	2.356	-0.807	0.000
C2	1.401	-0.070	0.000
S3	-0.228	-0.813	-0.000
H4	1.019	1.850	-0.884
H5	2.567	1.696	-0.000
H6	1.019	1.850	0.885
C7	1.509	1.428	0.000
H8	-1.225	1.203	0.889
H9	-1.225	1.203	-0.890
C10	-1.399	0.589	-0.000
H11	-3.002	-0.573	-0.887
H12	-3.533	0.868	0.000
H13	-3.001	-0.573	0.887
C14	-2.814	0.041	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2061	2.5833	3.1026	2.5118	3.1025	2.3900	4.2015	4.2016	4.0056	5.4353	6.1221	5.4351	5.2392
C2	1.2061		1.7893	2.1483	2.1171	2.1482	1.5025	3.0507	3.0509	2.8759	4.5186	5.0218	4.5185	4.2164
S3	2.5833	1.7893		3.0700	3.7557	3.0700	2.8348	2.4183	2.4183	1.8268	2.9222	3.7080	2.9222	2.7241
H4	3.1026	2.1483	3.0700		1.7896	1.7691	1.0954	2.9328	2.3360	2.8664	4.6942	4.7398	5.0171	4.3300
H5	2.5118	2.1171	3.7557	1.7896		1.7896	1.0919	3.9265	3.9268	4.1175	6.0784	6.1560	6.0782	5.6304
H6	3.1025	2.1482	3.0700	1.7691	1.7896		1.0954	2.3358	2.9335	2.8666	5.0174	4.7400	4.6940	4.3301
C7	2.3900	1.5025	2.8348	1.0954	1.0919	1.0954		2.8838	2.8842	3.0261	5.0134	5.0726	5.0132	4.5402
H8	4.2015	3.0507	2.4183	2.9328	3.9265	2.3358	2.8838		1.7790	1.0943	3.0762	2.4956	2.5114	2.1600
H9	4.2016	3.0509	2.4183	2.3360	3.9268	2.9335	2.8842	1.7790		1.0943	2.5114	2.4955	3.0762	2.1600
C10	4.0056	2.8759	1.8268	2.8664	4.1175	2.8666	3.0261	1.0943	1.0943		2.1694	2.1522	2.1694	1.5181
H11	5.4353	4.5186	2.9222	4.6942	6.0784	5.0174	5.0134	3.0762	2.5114	2.1694		1.7734	1.7740	1.0948
H12	6.1221	5.0218	3.7080	4.7398	6.1560	4.7400	5.0726	2.4956	2.4955	2.1522	1.7734		1.7734	1.0953
H13	5.4351	4.5185	2.9222	5.0171	6.0782	4.6940	5.0132	2.5114	3.0762	2.1694	1.7740	1.7734		1.0948
C14	5.2392	4.2164	2.7241	4.3300	5.6304	4.3301	4.5402	2.1600	2.1600	1.5181	1.0948	1.0953	1.0948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.867	O1	C2	C7	123.494
C2	S3	C10	105.366	C2	C7	H4	110.592
C2	C7	H5	108.344	C2	C7	H6	110.588
S3	C2	C7	118.639	S3	C10	H8	109.183
S3	C10	H9	109.183	S3	C10	C14	108.705
H4	C7	H5	109.806	H4	C7	H6	107.704
H5	C7	H6	109.805	H8	C10	H9	108.755
H8	C10	C14	110.496	H9	C10	C14	110.496
C10	C14	H11	111.215	C10	C14	H12	109.819
C10	C14	H13	111.215	H11	C14	H12	108.132
H11	C14	H13	108.220	H12	C14	H13	108.132

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

using model chemistry: B1B95/aug-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	-0.531
2	C	0.173
3	S	0.330
4	H	0.002
5	H	-0.367
6	H	0.002
7	C	0.453
8	H	-0.279
9	H	-0.279
10	C	0.377
11	H	-0.162
12	H	-0.163
13	H	-0.162
14	C	0.607

	x	y	z	Total
	-2.864	3.445	-0.000	4.480
CHELPG
AIM
ESP

	x	y	z
x	14.812	-0.013	0.000
y	-0.013	10.776	0.000
z	0.000	0.000	8.317

<r²>	249.420
(<r²>)^1/2	15.793

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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