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	hartrees
Energy at 0K	-630.649585
Energy at 298.15K	-630.657834
HF Energy	-630.649585
Nuclear repulsion energy	291.685605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3048	9.89
2	A	3071	3024	27.51
3	A	3058	3012	6.66
4	A	3054	3007	23.04
5	A	3047	3000	0.02
6	A	3005	2959	18.41
7	A	2993	2947	2.98
8	A	2986	2941	29.20
9	A	1705	1679	335.52
10	A	1473	1451	2.76
11	A	1465	1443	9.14
12	A	1454	1432	0.44
13	A	1445	1423	12.19
14	A	1433	1411	20.04
15	A	1385	1364	2.38
16	A	1349	1328	15.56
17	A	1268	1249	23.12
18	A	1251	1231	0.00
19	A	1112	1095	137.67
20	A	1051	1035	3.03
21	A	1025	1009	0.01
22	A	999	984	0.70
23	A	968	953	4.18
24	A	916	902	65.99
25	A	779	767	3.57
26	A	659	649	0.19
27	A	614	605	66.55
28	A	502	494	1.00
29	A	429	422	3.53
30	A	364	359	1.41
31	A	296	291	1.45
32	A	242	238	0.07
33	A	155	152	0.85
34	A	129	127	0.03
35	A	90	88	0.38
36	A	50	49	0.11

Atom	x (Å)	y (Å)	z (Å)
O1	2.373	-0.820	0.000
C2	1.419	-0.073	0.000
S3	-0.230	-0.809	-0.000
H4	1.045	1.860	-0.883
H5	2.591	1.704	-0.000
H6	1.045	1.860	0.882
C7	1.533	1.435	-0.000
H8	-1.247	1.207	0.888
H9	-1.247	1.207	-0.888
C10	-1.422	0.595	0.000
H11	-3.027	-0.578	-0.886
H12	-3.565	0.860	0.000
H13	-3.027	-0.578	0.886
C14	-2.843	0.037	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2115	2.6032	3.1186	2.5329	3.1185	2.4065	4.2431	4.2432	4.0506	5.4776	6.1713	5.4776	5.2862
C2	1.2115		1.8056	2.1580	2.1285	2.1580	1.5129	3.0881	3.0882	2.9188	4.5613	5.0707	4.5612	4.2635
S3	2.6032	1.8056		3.0864	3.7773	3.0865	2.8537	2.4266	2.4266	1.8419	2.9429	3.7294	2.9429	2.7466
H4	3.1186	2.1580	3.0864		1.7868	1.7649	1.0943	2.9685	2.3827	2.9092	4.7455	4.7985	5.0643	4.3836
H5	2.5329	2.1285	3.7773	1.7868		1.7868	1.0911	3.9700	3.9699	4.1629	6.1274	6.2129	6.1274	5.6835
H6	3.1185	2.1580	3.0865	1.7649	1.7868		1.0943	2.3828	2.9685	2.9093	5.0644	4.7986	4.7457	4.3838
C7	2.4065	1.5129	2.8537	1.0943	1.0911	1.0943		2.9272	2.9271	3.0722	5.0625	5.1302	5.0626	4.5940
H8	4.2431	3.0881	2.4266	2.9685	3.9700	2.3828	2.9272		1.7760	1.0928	3.0826	2.5064	2.5210	2.1694
H9	4.2432	3.0882	2.4266	2.3827	3.9699	2.9685	2.9271	1.7760		1.0928	2.5210	2.5064	3.0826	2.1694
C10	4.0506	2.9188	1.8419	2.9092	4.1629	2.9093	3.0722	1.0928	1.0928		2.1762	2.1591	2.1762	1.5267
H11	5.4776	4.5613	2.9429	4.7455	6.1274	5.0644	5.0625	3.0826	2.5210	2.1762		1.7729	1.7719	1.0939
H12	6.1713	5.0707	3.7294	4.7985	6.2129	4.7986	5.1302	2.5064	2.5064	2.1591	1.7729		1.7729	1.0950
H13	5.4776	4.5612	2.9429	5.0643	6.1274	4.7457	5.0626	2.5210	3.0826	2.1762	1.7719	1.7729		1.0939
C14	5.2862	4.2635	2.7466	4.3836	5.6835	4.3838	4.5940	2.1694	2.1694	1.5267	1.0939	1.0950	1.0939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.928	O1	C2	C7	123.716
C2	S3	C10	106.298	C2	C7	H4	110.701
C2	C7	H5	108.564	C2	C7	H6	110.699
S3	C2	C7	118.356	S3	C10	H8	108.866
S3	C10	H9	108.866	S3	C10	C14	108.889
H4	C7	H5	109.692	H4	C7	H6	107.484
H5	C7	H6	109.692	H8	C10	H9	108.702
H8	C10	C14	110.738	H9	C10	C14	110.737
C10	C14	H11	111.214	C10	C14	H12	109.792
C10	C14	H13	111.214	H11	C14	H12	108.175
H11	C14	H13	108.165	H12	C14	H13	108.175

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.682
2	C	0.537
3	S	-0.160
4	H	0.178
5	H	-0.007
6	H	0.178
7	C	-0.279
8	H	0.161
9	H	0.161
10	C	0.010
11	H	0.158
12	H	0.106
13	H	0.158
14	C	-0.519

	x	y	z	Total
	-2.797	3.348	-0.000	4.362
CHELPG
AIM
ESP

	x	y	z
x	15.745	0.079	0.000
y	0.079	11.321	-0.000
z	0.000	-0.000	8.666

<r²>	253.502
(<r²>)^1/2	15.922

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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