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	hartrees
Energy at 0K	-630.589052
Energy at 298.15K	-630.597173
Nuclear repulsion energy	287.896303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3065	9.31
2	A	3050	3044	26.97
3	A	3030	3024	5.10
4	A	3028	3022	21.16
5	A	3028	3022	1.14
6	A	2984	2979	17.45
7	A	2965	2960	2.67
8	A	2963	2958	28.05
9	A	1674	1671	331.90
10	A	1438	1435	2.51
11	A	1428	1425	8.62
12	A	1416	1413	0.30
13	A	1409	1407	12.02
14	A	1396	1394	18.81
15	A	1353	1351	2.59
16	A	1315	1313	14.88
17	A	1234	1231	25.10
18	A	1222	1220	0.00
19	A	1091	1089	140.07
20	A	1030	1028	2.56
21	A	997	995	0.00
22	A	975	973	0.52
23	A	952	950	4.71
24	A	904	903	63.13
25	A	762	761	3.23
26	A	633	632	1.47
27	A	596	595	70.11
28	A	492	491	0.92
29	A	417	416	3.75
30	A	353	353	1.29
31	A	286	286	1.42
32	A	237	237	0.05
33	A	147	147	0.90
34	A	128	128	0.03
35	A	89	88	0.42
36	A	51	51	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	2.402	-0.827	-0.000
C2	1.442	-0.070	-0.000
S3	-0.232	-0.822	0.000
H4	1.073	1.881	-0.891
H5	2.633	1.713	-0.001
H6	1.075	1.880	0.893
C7	1.563	1.449	0.000
H8	-1.275	1.220	0.897
H9	-1.275	1.219	-0.899
C10	-1.451	0.603	-0.001
H11	-3.074	-0.577	-0.895
H12	-3.608	0.878	-0.000
H13	-3.073	-0.576	0.896
C14	-2.884	0.041	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2231	2.6343	3.1459	2.5510	3.1452	2.4257	4.3027	4.3030	4.1096	5.5543	6.2468	5.5541	5.3564
C2	1.2231		1.8354	2.1763	2.1444	2.1762	1.5234	3.1379	3.1385	2.9696	4.6315	5.1375	4.6311	4.3267
S3	2.6343	1.8354		3.1315	3.8262	3.1321	2.8952	2.4620	2.4620	1.8749	2.9893	3.7792	2.9894	2.7883
H4	3.1459	2.1763	3.1315		1.8045	1.7841	1.1056	3.0241	2.4398	2.9659	4.8210	4.8693	5.1407	4.4534
H5	2.5510	2.1444	3.8262	1.8045		1.8045	1.1021	4.0399	4.0408	4.2324	6.2146	6.2968	6.2139	5.7646
H6	3.1452	2.1762	3.1321	1.7841	1.8045		1.1056	2.4403	3.0284	2.9679	5.1429	4.8711	4.8210	4.4549
C7	2.4257	1.5234	2.8952	1.1056	1.1021	1.1056		2.9851	2.9866	3.1307	5.1394	5.2026	5.1385	4.6644
H8	4.3027	3.1379	2.4620	3.0241	4.0399	2.4403	2.9851		1.7960	1.1034	3.1111	2.5230	2.5420	2.1867
H9	4.3030	3.1385	2.4620	2.4398	4.0408	3.0284	2.9866	1.7960		1.1034	2.5421	2.5230	3.1111	2.1867
C10	4.1096	2.9696	1.8749	2.9659	4.2324	2.9679	3.1307	1.1034	1.1034		2.1972	2.1744	2.1972	1.5389
H11	5.5543	4.6315	2.9893	4.8210	6.2146	5.1429	5.1394	3.1111	2.5421	2.1972		1.7894	1.7912	1.1047
H12	6.2468	5.1375	3.7792	4.8693	6.2968	4.8711	5.2026	2.5230	2.5230	2.1744	1.7894		1.7894	1.1061
H13	5.5541	4.6311	2.9894	5.1407	6.2139	4.8210	5.1385	2.5420	3.1111	2.1972	1.7912	1.7894		1.1047
C14	5.3564	4.3267	2.7883	4.4534	5.7646	4.4549	4.6644	2.1867	2.1867	1.5389	1.1047	1.1061	1.1047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.525	O1	C2	C7	123.687
C2	S3	C10	106.327	C2	C7	H4	110.750
C2	C7	H5	108.462	C2	C7	H6	110.738
S3	C2	C7	118.788	S3	C10	H8	108.730
S3	C10	H9	108.729	S3	C10	C14	109.134
H4	C7	H5	109.651	H4	C7	H6	107.584
H5	C7	H6	109.647	H8	C10	H9	108.950
H8	C10	C14	110.626	H9	C10	C14	110.626
C10	C14	H11	111.376	C10	C14	H12	109.501
C10	C14	H13	111.376	H11	C14	H12	108.071
H11	C14	H13	108.329	H12	C14	H13	108.073

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

using model chemistry: BLYP/aug-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	-0.460
2	C	0.223
3	S	0.228
4	H	-0.140
5	H	-0.523
6	H	-0.141
7	C	0.830
8	H	-0.422
9	H	-0.422
10	C	0.823
11	H	-0.310
12	H	-0.332
13	H	-0.310
14	C	0.957

	x	y	z	Total
	-2.777	3.387	0.000	4.380
CHELPG
AIM
ESP

	x	y	z
x	16.373	0.071	0.000
y	0.071	11.664	0.000
z	0.000	0.000	8.842

<r²>	260.464
(<r²>)^1/2	16.139

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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