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	hartrees
Energy at 0K	-630.673685
Energy at 298.15K	-630.682019
HF Energy	-630.673685
Nuclear repulsion energy	291.385507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3043	9.49
2	A	3146	3019	31.95
3	A	3130	3003	25.06
4	A	3129	3002	8.86
5	A	3119	2993	1.54
6	A	3071	2946	21.21
7	A	3060	2936	2.24
8	A	3059	2935	28.30
9	A	1781	1708	284.66
10	A	1544	1482	2.31
11	A	1536	1474	8.14
12	A	1521	1459	1.11
13	A	1516	1454	12.81
14	A	1502	1441	19.64
15	A	1446	1387	2.23
16	A	1410	1353	14.70
17	A	1319	1266	30.36
18	A	1293	1240	0.00
19	A	1152	1106	148.59
20	A	1085	1041	5.74
21	A	1062	1019	0.13
22	A	1034	992	1.80
23	A	997	956	3.85
24	A	950	911	57.21
25	A	797	765	4.85
26	A	688	660	0.07
27	A	629	604	65.61
28	A	506	485	2.22
29	A	433	416	2.83
30	A	367	352	1.54
31	A	294	282	1.00
32	A	257	247	0.10
33	A	154	148	1.02
34	A	143	137	0.14
35	A	91	87	0.26
36	A	55	53	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	2.368	-0.827	0.001
C2	1.417	-0.078	-0.001
S3	-0.235	-0.808	-0.000
H4	1.067	1.874	-0.885
H5	2.608	1.682	0.000
H6	1.067	1.873	0.885
C7	1.544	1.438	0.000
H8	-1.253	1.214	0.888
H9	-1.254	1.214	-0.889
C10	-1.417	0.596	-0.000
H11	-3.030	-0.574	-0.887
H12	-3.563	0.867	0.000
H13	-3.030	-0.574	0.888
C14	-2.845	0.040	0.001

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2105	2.6030	3.1265	2.5208	3.1255	2.4106	4.2512	4.2521	4.0441	5.4771	6.1688	5.4764	5.2853
C2	1.2105		1.8062	2.1716	2.1251	2.1716	1.5215	3.0973	3.0978	2.9135	4.5624	5.0695	4.5621	4.2644
S3	2.6030	1.8062		3.1100	3.7793	3.1098	2.8652	2.4329	2.4329	1.8362	2.9423	3.7266	2.9424	2.7451
H4	3.1265	2.1716	3.1100		1.7872	1.7699	1.0956	2.9934	2.4131	2.9298	4.7732	4.8200	5.0908	4.4107
H5	2.5208	2.1251	3.7793	1.7872		1.7872	1.0917	3.9895	3.9906	4.1687	6.1375	6.2244	6.1368	5.6952
H6	3.1255	2.1716	3.1098	1.7699	1.7872		1.0956	2.4122	2.9953	2.9301	5.0913	4.8200	4.7720	4.4105
C7	2.4106	1.5215	2.8652	1.0956	1.0917	1.0956		2.9432	2.9444	3.0780	5.0754	5.1386	5.0747	4.6065
H8	4.2512	3.0973	2.4329	2.9934	3.9895	2.4122	2.9432		1.7770	1.0944	3.0833	2.4985	2.5205	2.1684
H9	4.2521	3.0978	2.4329	2.4131	3.9906	2.9953	2.9444	1.7770		1.0944	2.5205	2.4984	3.0833	2.1684
C10	4.0441	2.9135	1.8362	2.9298	4.1687	2.9301	3.0780	1.0944	1.0944		2.1817	2.1632	2.1817	1.5331
H11	5.4771	4.5624	2.9423	4.7732	6.1375	5.0913	5.0754	3.0833	2.5205	2.1817		1.7747	1.7747	1.0946
H12	6.1688	5.0695	3.7266	4.8200	6.2244	4.8200	5.1386	2.4985	2.4984	2.1632	1.7747		1.7747	1.0956
H13	5.4764	4.5621	2.9424	5.0908	6.1368	4.7720	5.0747	2.5205	3.0833	2.1817	1.7747	1.7747		1.0946
C14	5.2853	4.2644	2.7451	4.4107	5.6952	4.4105	4.6065	2.1684	2.1684	1.5331	1.0946	1.0956	1.0946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.926	O1	C2	C7	123.463
C2	S3	C10	106.237	C2	C7	H4	111.115
C2	C7	H5	107.686	C2	C7	H6	111.109
S3	C2	C7	118.611	S3	C10	H8	109.625
S3	C10	H9	109.625	S3	C10	C14	108.792
H4	C7	H5	109.589	H4	C7	H6	107.750
H5	C7	H6	109.584	H8	C10	H9	108.559
H8	C10	C14	110.115	H9	C10	C14	110.115
C10	C14	H11	111.153	C10	C14	H12	109.628
C10	C14	H13	111.153	H11	C14	H12	108.244
H11	C14	H13	108.323	H12	C14	H13	108.245

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

using model chemistry: TPSSh/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	-0.411
2	C	0.270
3	S	0.135
4	H	0.190
5	H	0.207
6	H	0.190
7	C	-0.556
8	H	0.194
9	H	0.194
10	C	-0.463
11	H	0.185
12	H	0.173
13	H	0.185
14	C	-0.492

	x	y	z	Total
	-2.531	3.473	-0.000	4.297
CHELPG
AIM
ESP

	x	y	z
x	12.858	-0.100	-0.000
y	-0.100	8.853	-0.000
z	-0.000	-0.000	6.506

<r²>	253.293
(<r²>)^1/2	15.915

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

using model chemistry: TPSSh/6-31G*

States and conformations

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