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	hartrees
Energy at 0K	-630.328615
Energy at 298.15K	-630.319465
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3041	8.37
2	A	3142	3017	29.53
3	A	3128	3004	6.13
4	A	3127	3003	22.23
5	A	3117	2994	0.56
6	A	3073	2951	19.97
7	A	3062	2940	0.71
8	A	3059	2938	23.40
9	A	1801	1729	294.99
10	A	1533	1472	2.58
11	A	1524	1464	8.43
12	A	1515	1455	1.96
13	A	1504	1444	13.14
14	A	1491	1432	18.85
15	A	1443	1385	2.87
16	A	1407	1351	17.77
17	A	1322	1270	30.40
18	A	1290	1239	0.02
19	A	1154	1108	152.23
20	A	1086	1042	6.03
21	A	1063	1021	0.13
22	A	1036	995	2.55
23	A	998	959	3.87
24	A	952	914	53.53
25	A	803	771	5.00
26	A	687	660	0.03
27	A	634	609	65.01
28	A	512	492	2.60
29	A	443	425	3.23
30	A	371	356	1.55
31	A	301	289	1.08
32	A	257	247	0.09
33	A	157	150	1.03
34	A	136	131	0.12
35	A	88	85	0.30
36	A	57	55	0.04

Atom	x (Å)	y (Å)	z (Å)
O1	2.367	-0.828	-0.000
C2	1.421	-0.075	-0.000
S3	-0.235	-0.811	-0.000
H4	1.079	1.872	-0.884
H5	2.619	1.680	-0.000
H6	1.080	1.872	0.885
C7	1.555	1.435	0.000
H8	-1.259	1.218	0.887
H9	-1.259	1.218	-0.888
C10	-1.425	0.599	-0.000
H11	-3.037	-0.572	-0.886
H12	-3.570	0.869	-0.000
H13	-3.037	-0.571	0.887
C14	-2.850	0.043	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2094	2.6026	3.1196	2.5209	3.1192	2.4041	4.2571	4.2572	4.0521	5.4830	6.1752	5.4829	5.2895
C2	1.2094		1.8117	2.1658	2.1260	2.1657	1.5162	3.1048	3.1049	2.9246	4.5723	5.0793	4.5722	4.2723
S3	2.6026	1.8117		3.1151	3.7886	3.1154	2.8719	2.4393	2.4393	1.8451	2.9488	3.7339	2.9488	2.7506
H4	3.1196	2.1658	3.1151		1.7865	1.7688	1.0954	3.0046	2.4275	2.9442	4.7867	4.8373	5.1035	4.4228
H5	2.5209	2.1260	3.7886	1.7865		1.7865	1.0921	4.0053	4.0054	4.1863	6.1527	6.2426	6.1526	5.7092
H6	3.1192	2.1657	3.1154	1.7688	1.7865		1.0954	2.4280	3.0062	2.9451	5.1044	4.8382	4.7870	4.4236
C7	2.4041	1.5162	2.8719	1.0954	1.0921	1.0954		2.9585	2.9589	3.0951	5.0896	5.1566	5.0894	4.6199
H8	4.2571	3.1048	2.4393	3.0046	4.0053	2.4280	2.9585		1.7745	1.0942	3.0840	2.5002	2.5228	2.1678
H9	4.2572	3.1049	2.4393	2.4275	4.0054	3.0062	2.9589	1.7745		1.0942	2.5228	2.5002	3.0840	2.1678
C10	4.0521	2.9246	1.8451	2.9442	4.1863	2.9451	3.0951	1.0942	1.0942		2.1810	2.1620	2.1810	1.5299
H11	5.4830	4.5723	2.9488	4.7867	6.1527	5.1044	5.0896	3.0840	2.5228	2.1810		1.7730	1.7731	1.0947
H12	6.1752	5.0793	3.7339	4.8373	6.2426	4.8382	5.1566	2.5002	2.5002	2.1620	1.7730		1.7730	1.0957
H13	5.4829	4.5722	2.9488	5.1035	6.1526	4.7870	5.0894	2.5228	3.0840	2.1810	1.7731	1.7730		1.0947
C14	5.2895	4.2723	2.7506	4.4228	5.7092	4.4236	4.6199	2.1678	2.1678	1.5299	1.0947	1.0957	1.0947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.578	O1	C2	C7	123.385
C2	S3	C10	106.215	C2	C7	H4	111.026
C2	C7	H5	108.085	C2	C7	H6	111.019
S3	C2	C7	119.036	S3	C10	H8	109.517
S3	C10	H9	109.517	S3	C10	C14	108.818
H4	C7	H5	109.510	H4	C7	H6	107.681
H5	C7	H6	109.507	H8	C10	H9	108.368
H8	C10	C14	110.304	H9	C10	C14	110.304
C10	C14	H11	111.322	C10	C14	H12	109.754
C10	C14	H13	111.322	H11	C14	H12	108.083
H11	C14	H13	108.160	H12	C14	H13	108.084

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

using model chemistry: G3B3

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	CHELPG	ESP
1	O	-0.412	-0.424	-0.415
2	C	0.284	0.563	0.588
3	S	0.122	-0.302	-0.294
4	H	0.178	0.109	0.157
5	H	0.192	0.112	0.164
6	H	0.178	0.109	0.157
7	C	-0.518	-0.360	-0.545
8	H	0.177	0.027	0.060
9	H	0.177	0.027	0.060
10	C	-0.421	0.097	0.032
11	H	0.171	0.051	0.095
12	H	0.158	0.014	0.056
13	H	0.171	0.051	0.094
14	C	-0.455	-0.075	-0.210

	x	y	z	Total
	-2.512	3.461	0.000	4.276
CHELPG	-2.500	3.390	-0.000	4.212
AIM
ESP	-2.526	3.441	0.000	4.269

<r²>	254.368
(<r²>)^1/2	15.949

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

using model chemistry: G3B3

States and conformations

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