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	hartrees
Energy at 0K	-627.295926
Energy at 298.15K	-627.303971
Nuclear repulsion energy	282.310711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3063	25.84
2	A	3075	3058	9.70
3	A	3050	3033	1.79
4	A	3047	3030	4.47
5	A	3041	3024	20.94
6	A	3013	2996	11.41
7	A	2989	2972	0.97
8	A	2979	2963	20.82
9	A	1702	1693	221.49
10	A	1533	1525	4.44
11	A	1524	1515	9.35
12	A	1507	1498	16.06
13	A	1496	1487	0.05
14	A	1482	1474	25.61
15	A	1427	1419	5.92
16	A	1393	1386	23.71
17	A	1273	1266	0.15
18	A	1270	1263	35.97
19	A	1089	1083	99.25
20	A	1054	1048	4.80
21	A	1038	1033	4.23
22	A	1023	1017	0.57
23	A	946	941	8.40
24	A	885	880	96.21
25	A	785	781	7.19
26	A	600	597	0.65
27	A	537	534	84.17
28	A	491	488	0.60
29	A	387	385	8.01
30	A	328	327	0.21
31	A	276	274	3.57
32	A	244	242	0.03
33	A	151	151	0.57
34	A	138	137	0.70
35	A	83	82	0.07
36	A	54	54	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	2.497	-0.807	-0.000
C2	1.528	-0.054	-0.000
S3	-0.247	-0.852	0.000
H4	1.026	1.858	-0.891
H5	2.590	1.814	-0.000
H6	1.027	1.858	0.893
C7	1.545	1.471	0.000
H8	-1.323	1.229	0.900
H9	-1.323	1.228	-0.902
C10	-1.504	0.626	-0.000
H11	-3.094	-0.591	-0.894
H12	-3.672	0.848	0.000
H13	-3.093	-0.591	0.895
C14	-2.931	0.030	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2280	2.7443	3.1728	2.6227	3.1725	2.4693	4.4216	4.4216	4.2507	5.6665	6.3873	5.6662	5.4922
C2	1.2280		1.9454	2.1687	2.1483	2.1686	1.5247	3.2528	3.2531	3.1074	4.7381	5.2771	4.7376	4.4592
S3	2.7443	1.9454		3.1237	3.8921	3.1240	2.9331	2.5094	2.5094	1.9406	2.9960	3.8236	2.9956	2.8250
H4	3.1728	2.1687	3.1237		1.8007	1.7840	1.1022	3.0200	2.4317	2.9517	4.7929	4.8869	5.1144	4.4487
H5	2.6227	2.1483	3.8921	1.8007		1.8007	1.0997	4.0570	4.0576	4.2627	6.2360	6.3356	6.2355	5.8015
H6	3.1725	2.1686	3.1240	1.7840	1.8007		1.1022	2.4319	3.0225	2.9529	5.1157	4.8878	4.7928	4.4495
C7	2.4693	1.5247	2.9331	1.1022	1.0997	1.1022		3.0151	3.0160	3.1639	5.1547	5.2537	5.1541	4.7017
H8	4.4216	3.2528	2.5094	3.0200	4.0570	2.4319	3.0151		1.8018	1.0988	3.1099	2.5444	2.5393	2.1987
H9	4.4216	3.2531	2.5094	2.4317	4.0576	3.0225	3.0160	1.8018		1.0988	2.5391	2.5446	3.1099	2.1987
C10	4.2507	3.1074	1.9406	2.9517	4.2627	2.9529	3.1639	1.0988	1.0988		2.1929	2.1788	2.1929	1.5461
H11	5.6665	4.7381	2.9960	4.7929	6.2360	5.1157	5.1547	3.1099	2.5391	2.1929		1.7902	1.7893	1.1011
H12	6.3873	5.2771	3.8236	4.8869	6.3356	4.8878	5.2537	2.5444	2.5446	2.1788	1.7902		1.7902	1.1039
H13	5.6662	4.7376	2.9956	5.1144	6.2355	4.7928	5.1541	2.5393	3.1099	2.1929	1.7893	1.7902		1.1011
C14	5.4922	4.4592	2.8250	4.4487	5.8015	4.4495	4.7017	2.1987	2.1987	1.5461	1.1011	1.1039	1.1011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.935	O1	C2	C7	127.213
C2	S3	C10	106.187	C2	C7	H4	110.256
C2	C7	H5	108.806	C2	C7	H6	110.252
S3	C2	C7	114.852	S3	C10	H8	108.084
S3	C10	H9	108.083	S3	C10	C14	107.700
H4	C7	H5	109.732	H4	C7	H6	108.054
H5	C7	H6	109.731	H8	C10	H9	110.148
H8	C10	C14	111.340	H9	C10	C14	111.342
C10	C14	H11	110.745	C10	C14	H12	109.476
C10	C14	H13	110.744	H11	C14	H12	108.562
H11	C14	H13	108.693	H12	C14	H13	108.563

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

using model chemistry: BLYP/3-21G

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	-0.373
2	C	0.181
3	S	0.216
4	H	0.219
5	H	0.223
6	H	0.219
7	C	-0.599
8	H	0.212
9	H	0.212
10	C	-0.581
11	H	0.202
12	H	0.190
13	H	0.202
14	C	-0.524

	x	y	z	Total
	-1.836	3.636	0.000	4.074
CHELPG
AIM
ESP

<r²>	269.008
(<r²>)^1/2	16.401

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

using model chemistry: BLYP/3-21G

States and conformations

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