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	hartrees
Energy at 0K	-630.176857
Energy at 298.15K	-630.185076
Nuclear repulsion energy	290.232637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	3055	5.96
2	A	3082	3031	20.74
3	A	3069	3019	17.39
4	A	3065	3015	5.14
5	A	3049	2998	3.72
6	A	2999	2949	20.01
7	A	2995	2945	21.60
8	A	2994	2944	1.26
9	A	1748	1719	262.57
10	A	1485	1460	3.63
11	A	1475	1451	9.98
12	A	1462	1437	0.74
13	A	1454	1430	14.35
14	A	1440	1416	20.50
15	A	1391	1368	4.46
16	A	1352	1330	21.31
17	A	1266	1245	26.65
18	A	1245	1224	0.06
19	A	1117	1098	153.56
20	A	1057	1039	7.93
21	A	1024	1007	0.06
22	A	997	980	2.72
23	A	979	963	4.56
24	A	925	910	47.26
25	A	778	765	6.45
26	A	673	661	0.13
27	A	620	609	61.10
28	A	496	488	1.19
29	A	424	417	2.97
30	A	362	356	1.29
31	A	292	287	1.23
32	A	252	248	0.07
33	A	151	148	0.90
34	A	142	140	0.25
35	A	89	88	0.25
36	A	55	54	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	2.381	-0.831	0.000
C2	1.426	-0.073	-0.000
S3	-0.234	-0.809	0.000
H4	1.061	1.877	-0.890
H5	2.615	1.699	-0.001
H6	1.062	1.877	0.890
C7	1.546	1.440	-0.000
H8	-1.261	1.222	0.894
H9	-1.261	1.222	-0.894
C10	-1.429	0.598	-0.000
H11	-3.039	-0.584	-0.892
H12	-3.582	0.863	0.000
H13	-3.039	-0.584	0.893
C14	-2.852	0.036	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2196	2.6156	3.1418	2.5413	3.1415	2.4196	4.2755	4.2756	4.0693	5.4985	6.1993	5.4984	5.3048
C2	1.2196		1.8161	2.1745	2.1342	2.1744	1.5175	3.1138	3.1139	2.9326	4.5817	5.0947	4.5816	4.2797
S3	2.6156	1.8161		3.1123	3.7961	3.1126	2.8682	2.4449	2.4449	1.8455	2.9516	3.7421	2.9516	2.7508
H4	3.1418	2.1745	3.1123		1.7992	1.7795	1.1037	3.0007	2.4133	2.9376	4.7825	4.8353	5.1036	4.4161
H5	2.5413	2.1342	3.7961	1.7992		1.7992	1.1000	4.0066	4.0066	4.1913	6.1627	6.2533	6.1626	5.7151
H6	3.1415	2.1744	3.1126	1.7795	1.7992		1.1037	2.4136	3.0017	2.9382	5.1042	4.8359	4.7827	4.4166
C7	2.4196	1.5175	2.8682	1.1037	1.1000	1.1037		2.9542	2.9545	3.0919	5.0908	5.1606	5.0907	4.6174
H8	4.2755	3.1138	2.4449	3.0007	4.0066	2.4136	2.9542		1.7884	1.1031	3.1008	2.5130	2.5342	2.1770
H9	4.2756	3.1139	2.4449	2.4133	4.0066	3.0017	2.9545	1.7884		1.1031	2.5342	2.5129	3.1008	2.1770
C10	4.0693	2.9326	1.8455	2.9376	4.1913	2.9382	3.0919	1.1031	1.1031		2.1878	2.1694	2.1878	1.5306
H11	5.4985	4.5817	2.9516	4.7825	6.1627	5.1042	5.0908	3.1008	2.5342	2.1878		1.7854	1.7851	1.1025
H12	6.1993	5.0947	3.7421	4.8353	6.2533	4.8359	5.1606	2.5130	2.5129	2.1694	1.7854		1.7854	1.1035
H13	5.4984	4.5816	2.9516	5.1036	6.1626	4.7827	5.0907	2.5342	3.1008	2.1878	1.7851	1.7854		1.1025
C14	5.3048	4.2797	2.7508	4.4161	5.7151	4.4166	4.6174	2.1770	2.1770	1.5306	1.1025	1.1035	1.1025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.647	O1	C2	C7	123.900
C2	S3	C10	106.428	C2	C7	H4	111.134
C2	C7	H5	108.189	C2	C7	H6	111.128
S3	C2	C7	118.453	S3	C10	H8	109.428
S3	C10	H9	109.428	S3	C10	C14	108.772
H4	C7	H5	109.465	H4	C7	H6	107.446
H5	C7	H6	109.463	H8	C10	H9	108.308
H8	C10	C14	110.444	H9	C10	C14	110.444
C10	C14	H11	111.334	C10	C14	H12	109.828
C10	C14	H13	111.334	H11	C14	H12	108.058
H11	C14	H13	108.108	H12	C14	H13	108.058

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.378
2	C	0.240
3	S	0.139
4	H	0.191
5	H	0.203
6	H	0.191
7	C	-0.558
8	H	0.192
9	H	0.192
10	C	-0.459
11	H	0.186
12	H	0.173
13	H	0.186
14	C	-0.495

	x	y	z	Total
	-2.464	3.385	-0.000	4.187
CHELPG
AIM
ESP

	x	y	z
x	13.338	-0.023	-0.000
y	-0.023	9.045	-0.000
z	-0.000	-0.000	6.572

<r²>	255.082
(<r²>)^1/2	15.971

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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