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	hartrees
Energy at 0K	-630.305533
Energy at 298.15K	-630.313760
HF Energy	-630.305533
Nuclear repulsion energy	291.967862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3046	6.31
2	A	3058	3021	19.29
3	A	3046	3009	15.95
4	A	3046	3009	4.63
5	A	3029	2992	1.06
6	A	2984	2948	17.25
7	A	2978	2942	1.48
8	A	2975	2939	21.69
9	A	1704	1683	301.53
10	A	1451	1433	3.50
11	A	1441	1424	10.75
12	A	1428	1411	0.76
13	A	1419	1402	13.59
14	A	1407	1390	20.19
15	A	1362	1345	4.33
16	A	1323	1307	21.90
17	A	1245	1230	18.75
18	A	1229	1214	0.01
19	A	1107	1094	150.90
20	A	1042	1029	4.92
21	A	1007	995	0.01
22	A	980	968	1.00
23	A	969	957	3.57
24	A	912	901	48.54
25	A	767	757	4.46
26	A	673	665	0.35
27	A	622	614	60.80
28	A	499	493	0.77
29	A	426	421	2.91
30	A	363	359	1.54
31	A	291	287	1.11
32	A	245	242	0.07
33	A	151	149	0.91
34	A	130	128	0.08
35	A	98	97	0.45
36	A	57	57	0.11

Atom	x (Å)	y (Å)	z (Å)
O1	2.366	-0.836	-0.001
C2	1.415	-0.077	0.000
S3	-0.235	-0.796	0.000
H4	1.079	1.869	-0.886
H5	2.625	1.669	-0.001
H6	1.080	1.869	0.887
C7	1.556	1.429	0.000
H8	-1.255	1.215	0.891
H9	-1.255	1.215	-0.891
C10	-1.423	0.597	-0.000
H11	-3.031	-0.583	-0.889
H12	-3.575	0.858	-0.000
H13	-3.031	-0.583	0.889
C14	-2.846	0.035	-0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2162	2.6012	3.1230	2.5184	3.1231	2.4048	4.2560	4.2555	4.0506	5.4747	6.1773	5.4751	5.2842
C2	1.2162		1.7999	2.1645	2.1248	2.1645	1.5126	3.0974	3.0975	2.9171	4.5617	5.0768	4.5616	4.2626
S3	2.6012	1.7999		3.1006	3.7761	3.1015	2.8564	2.4250	2.4250	1.8307	2.9411	3.7269	2.9411	2.7402
H4	3.1230	2.1645	3.1006		1.7927	1.7729	1.0984	3.0053	2.4237	2.9434	4.7851	4.8441	5.1035	4.4218
H5	2.5184	2.1248	3.7761	1.7927		1.7927	1.0956	4.0072	4.0068	4.1880	6.1519	6.2529	6.1521	5.7100
H6	3.1231	2.1645	3.1015	1.7729	1.7927		1.0984	2.4253	3.0074	2.9451	5.1053	4.8459	4.7865	4.4235
C7	2.4048	1.5126	2.8564	1.0984	1.0956	1.0984		2.9568	2.9569	3.0934	5.0867	5.1628	5.0866	4.6176
H8	4.2560	3.0974	2.4250	3.0053	4.0072	2.4253	2.9568		1.7823	1.0978	3.0907	2.5108	2.5268	2.1722
H9	4.2555	3.0975	2.4250	2.4237	4.0068	3.0074	2.9569	1.7823		1.0978	2.5268	2.5107	3.0907	2.1722
C10	4.0506	2.9171	1.8307	2.9434	4.1880	2.9451	3.0934	1.0978	1.0978		2.1827	2.1675	2.1827	1.5297
H11	5.4747	4.5617	2.9411	4.7851	6.1519	5.1053	5.0867	3.0907	2.5268	2.1827		1.7778	1.7774	1.0979
H12	6.1773	5.0768	3.7269	4.8441	6.2529	4.8459	5.1628	2.5108	2.5107	2.1675	1.7778		1.7778	1.0989
H13	5.4751	4.5616	2.9411	5.1035	6.1521	4.7865	5.0866	2.5268	3.0907	2.1827	1.7774	1.7778		1.0979
C14	5.2842	4.2626	2.7402	4.4218	5.7100	4.4235	4.6176	2.1722	2.1722	1.5297	1.0979	1.0989	1.0979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.875	O1	C2	C7	123.224
C2	S3	C10	106.920	C2	C7	H4	111.002
C2	C7	H5	108.040	C2	C7	H6	110.996
S3	C2	C7	118.900	S3	C10	H8	109.230
S3	C10	H9	109.231	S3	C10	C14	108.932
H4	C7	H5	109.590	H4	C7	H6	107.618
H5	C7	H6	109.587	H8	C10	H9	108.538
H8	C10	C14	110.443	H9	C10	C14	110.443
C10	C14	H11	111.271	C10	C14	H12	110.013
C10	C14	H13	111.271	H11	C14	H12	108.043
H11	C14	H13	108.078	H12	C14	H13	108.044

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.246
2	C	0.131
3	S	-0.052
4	H	0.093
5	H	0.108
6	H	0.093
7	C	-0.218
8	H	0.098
9	H	0.098
10	C	-0.128
11	H	0.096
12	H	0.087
13	H	0.096
14	C	-0.255

	x	y	z	Total
	-2.747	3.267	0.000	4.268
CHELPG
AIM
ESP

	x	y	z
x	15.212	0.021	0.000
y	0.021	10.603	0.000
z	0.000	0.000	7.915

<r²>	252.924
(<r²>)^1/2	15.904

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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