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	hartrees
Energy at 0K	-630.555964
Energy at 298.15K	-630.564349
Nuclear repulsion energy	291.954597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3064	4.73
2	A	3146	3036	19.41
3	A	3143	3033	3.56
4	A	3135	3025	14.42
5	A	3119	3010	1.88
6	A	3063	2955	18.10
7	A	3056	2949	0.86
8	A	3050	2943	24.06
9	A	1810	1746	319.18
10	A	1473	1421	3.25
11	A	1462	1411	9.93
12	A	1455	1404	0.67
13	A	1442	1391	12.72
14	A	1426	1376	18.59
15	A	1390	1342	3.21
16	A	1354	1307	26.19
17	A	1276	1231	23.15
18	A	1257	1213	0.16
19	A	1144	1104	171.39
20	A	1076	1039	6.16
21	A	1029	993	0.04
22	A	1006	970	2.86
23	A	1000	965	3.90
24	A	945	912	37.23
25	A	787	759	5.37
26	A	696	672	0.10
27	A	641	619	66.82
28	A	514	496	1.32
29	A	442	427	2.82
30	A	370	357	1.57
31	A	300	289	0.93
32	A	255	246	0.05
33	A	156	150	0.89
34	A	147	142	0.17
35	A	87	84	0.38
36	A	56	54	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	2.362	-0.823	0.000
C2	1.417	-0.073	0.000
S3	-0.232	-0.808	-0.000
H4	1.055	1.864	-0.887
H5	2.607	1.687	-0.000
H6	1.056	1.863	0.889
C7	1.540	1.430	0.000
H8	-1.246	1.215	0.891
H9	-1.247	1.214	-0.894
C10	-1.418	0.593	-0.001
H11	-3.028	-0.578	-0.890
H12	-3.562	0.870	0.000
H13	-3.027	-0.577	0.892
C14	-2.837	0.041	0.001

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2065	2.5940	3.1169	2.5226	3.1163	2.3987	4.2382	4.2389	4.0366	5.4678	6.1614	5.4673	5.2705
C2	1.2065		1.8056	2.1606	2.1247	2.1605	1.5081	3.0892	3.0901	2.9124	4.5609	5.0680	4.5603	4.2560
S3	2.5940	1.8056		3.0949	3.7798	3.0954	2.8547	2.4317	2.4317	1.8355	2.9425	3.7289	2.9425	2.7399
H4	3.1169	2.1606	3.0949		1.7968	1.7761	1.1005	2.9793	2.3912	2.9179	4.7566	4.8054	5.0771	4.3883
H5	2.5226	2.1247	3.7798	1.7968		1.7967	1.0976	3.9829	3.9842	4.1713	6.1378	6.2236	6.1369	5.6880
H6	3.1163	2.1605	3.0954	1.7761	1.7967		1.1005	2.3910	2.9832	2.9195	5.0789	4.8067	4.7559	4.3892
C7	2.3987	1.5081	2.8547	1.1005	1.0976	1.1005		2.9328	2.9345	3.0743	5.0684	5.1332	5.0674	4.5926
H8	4.2382	3.0892	2.4317	2.9793	3.9829	2.3910	2.9328		1.7852	1.1009	3.0922	2.5061	2.5262	2.1691
H9	4.2389	3.0901	2.4317	2.3912	3.9842	2.9832	2.9345	1.7852		1.1009	2.5262	2.5061	3.0922	2.1692
C10	4.0366	2.9124	1.8355	2.9179	4.1713	2.9195	3.0743	1.1009	1.1009		2.1801	2.1621	2.1801	1.5229
H11	5.4678	4.5609	2.9425	4.7566	6.1378	5.0789	5.0684	3.0922	2.5262	2.1801		1.7816	1.7814	1.1008
H12	6.1614	5.0680	3.7289	4.8054	6.2236	4.8067	5.1332	2.5061	2.5061	2.1621	1.7816		1.7816	1.1012
H13	5.4673	4.5603	2.9425	5.0771	6.1369	4.7559	5.0674	2.5262	3.0922	2.1801	1.7814	1.7816		1.1008
C14	5.2705	4.2560	2.7399	4.3883	5.6880	4.3892	4.5926	2.1691	2.1692	1.5229	1.1008	1.1012	1.1008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.518	O1	C2	C7	123.788
C2	S3	C10	106.231	C2	C7	H4	110.872
C2	C7	H5	108.220	C2	C7	H6	110.862
S3	C2	C7	118.694	S3	C10	H8	109.246
S3	C10	H9	109.246	S3	C10	C14	108.985
H4	C7	H5	109.649	H4	C7	H6	107.588
H5	C7	H6	109.643	H8	C10	H9	108.349
H8	C10	C14	110.495	H9	C10	C14	110.495
C10	C14	H11	111.370	C10	C14	H12	109.918
C10	C14	H13	111.369	H11	C14	H12	108.012
H11	C14	H13	108.029	H12	C14	H13	108.014

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

using model chemistry: B3PW91/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	-0.205
2	C	-0.005
3	S	0.002
4	H	0.075
5	H	0.071
6	H	0.075
7	C	-0.054
8	H	0.082
9	H	0.082
10	C	-0.234
11	H	0.064
12	H	0.054
13	H	0.064
14	C	-0.072

	x	y	z	Total
	-2.474	3.291	-0.000	4.117
CHELPG
AIM
ESP

<r²>	252.429
(<r²>)^1/2	15.888

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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