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	hartrees
Energy at 0K	-627.441653
Energy at 298.15K	-627.450245
HF Energy	-627.441653
Nuclear repulsion energy	292.397170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3029	3.33
2	A	3188	3022	16.35
3	A	3174	3008	13.33
4	A	3173	3007	1.82
5	A	3165	3000	0.48
6	A	3120	2957	12.43
7	A	3098	2936	0.23
8	A	3096	2935	13.46
9	A	1751	1659	197.90
10	A	1569	1488	8.15
11	A	1569	1487	16.42
12	A	1550	1469	22.64
13	A	1546	1465	1.65
14	A	1522	1443	34.77
15	A	1478	1401	13.94
16	A	1447	1372	36.68
17	A	1358	1287	15.48
18	A	1334	1264	0.16
19	A	1162	1101	127.67
20	A	1106	1048	9.28
21	A	1095	1038	0.00
22	A	1078	1022	6.08
23	A	1001	949	5.87
24	A	945	895	64.42
25	A	835	791	9.41
26	A	706	669	0.40
27	A	627	594	55.17
28	A	537	509	1.28
29	A	449	425	4.01
30	A	381	361	1.19
31	A	323	306	1.64
32	A	247	234	0.08
33	A	191	181	0.31
34	A	177	168	0.99
35	A	82	77	0.28
36	A	68	65	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	2.381	-0.814	-0.001
C2	1.409	-0.069	0.000
S3	-0.225	-0.812	0.000
H4	1.010	1.865	-0.886
H5	2.552	1.717	-0.001
H6	1.011	1.865	0.887
C7	1.496	1.445	-0.000
H8	-1.242	1.206	0.889
H9	-1.242	1.206	-0.889
C10	-1.400	0.590	-0.000
H11	-3.012	-0.585	-0.888
H12	-3.554	0.852	-0.000
H13	-3.013	-0.585	0.888
C14	-2.833	0.029	-0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2242	2.6063	3.1370	2.5363	3.1371	2.4258	4.2424	4.2418	4.0336	5.4711	6.1652	5.4716	5.2820
C2	1.2242		1.7952	2.1651	2.1207	2.1650	1.5166	3.0732	3.0732	2.8858	4.5396	5.0487	4.5396	4.2434
S3	2.6063	1.7952		3.0786	3.7564	3.0796	2.8382	2.4286	2.4286	1.8296	2.9345	3.7226	2.9345	2.7405
H4	3.1370	2.1651	3.0786		1.7846	1.7728	1.0945	2.9414	2.3456	2.8667	4.7094	4.7581	5.0324	4.3497
H5	2.5363	2.1207	3.7564	1.7846		1.7846	1.0910	3.9303	3.9297	4.1100	6.0870	6.1676	6.0874	5.6435
H6	3.1371	2.1650	3.0796	1.7728	1.7846		1.0945	2.3476	2.9432	2.8686	5.0342	4.7602	4.7112	4.3515
C7	2.4258	1.5166	2.8382	1.0945	1.0910	1.0945		2.8880	2.8879	3.0195	5.0231	5.0848	5.0232	4.5542
H8	4.2424	3.0732	2.4286	2.9414	3.9303	2.3476	2.8880		1.7773	1.0930	3.0820	2.5027	2.5185	2.1695
H9	4.2418	3.0732	2.4286	2.3456	3.9297	2.9432	2.8879	1.7773		1.0930	2.5186	2.5027	3.0820	2.1695
C10	4.0336	2.8858	1.8296	2.8667	4.1100	2.8686	3.0195	1.0930	1.0930		2.1835	2.1702	2.1835	1.5385
H11	5.4711	4.5396	2.9345	4.7094	6.0870	5.0342	5.0231	3.0820	2.5186	2.1835		1.7740	1.7755	1.0942
H12	6.1652	5.0487	3.7226	4.7581	6.1676	4.7602	5.0848	2.5027	2.5027	2.1702	1.7740		1.7740	1.0946
H13	5.4716	4.5396	2.9345	5.0324	6.0874	4.7112	5.0232	2.5185	3.0820	2.1835	1.7755	1.7740		1.0942
C14	5.2820	4.2434	2.7405	4.3497	5.6435	4.3515	4.5542	2.1695	2.1695	1.5385	1.0942	1.0946	1.0942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.114	O1	C2	C7	124.173
C2	S3	C10	105.521	C2	C7	H4	110.998
C2	C7	H5	107.715	C2	C7	H6	110.992
S3	C2	C7	117.713	S3	C10	H8	109.816
S3	C10	H9	109.816	S3	C10	C14	108.601
H4	C7	H5	109.484	H4	C7	H6	108.157
H5	C7	H6	109.482	H8	C10	H9	108.790
H8	C10	C14	109.905	H9	C10	C14	109.905
C10	C14	H11	110.939	C10	C14	H12	109.868
C10	C14	H13	110.938	H11	C14	H12	108.282
H11	C14	H13	108.446	H12	C14	H13	108.282

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

using model chemistry: wB97X-D/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	-0.449
2	C	0.240
3	S	0.250
4	H	0.243
5	H	0.264
6	H	0.243
7	C	-0.711
8	H	0.243
9	H	0.243
10	C	-0.628
11	H	0.234
12	H	0.228
13	H	0.234
14	C	-0.633

	x	y	z	Total
	-2.611	3.495	0.000	4.363
CHELPG
AIM
ESP

	x	y	z
x	11.618	-0.180	0.000
y	-0.180	8.079	0.000
z	0.000	0.000	5.824

<r²>	250.843
(<r²>)^1/2	15.838

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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