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	hartrees
Energy at 0K	-630.201287
Energy at 298.15K	-630.209506
Nuclear repulsion energy	291.113484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3065	5.86
2	A	3074	3042	16.77
3	A	3062	3031	14.54
4	A	3060	3029	3.88
5	A	3042	3011	2.23
6	A	2991	2960	16.96
7	A	2984	2953	1.43
8	A	2983	2953	19.93
9	A	1742	1724	257.32
10	A	1452	1437	2.53
11	A	1442	1427	8.28
12	A	1427	1412	0.34
13	A	1421	1407	11.62
14	A	1406	1392	17.11
15	A	1358	1344	2.19
16	A	1319	1306	18.65
17	A	1241	1228	23.87
18	A	1227	1214	0.04
19	A	1103	1092	154.53
20	A	1044	1033	6.40
21	A	1004	994	0.00
22	A	980	970	1.98
23	A	970	960	3.85
24	A	912	903	45.09
25	A	764	756	4.73
26	A	676	669	0.16
27	A	617	610	61.04
28	A	498	493	1.04
29	A	421	417	2.60
30	A	358	355	1.21
31	A	290	287	1.28
32	A	246	243	0.10
33	A	151	149	0.71
34	A	142	140	0.21
35	A	95	94	0.20
36	A	54	54	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	2.372	-0.832	0.000
C2	1.423	-0.075	-0.000
S3	-0.233	-0.803	-0.000
H4	1.053	1.870	-0.888
H5	2.607	1.700	-0.001
H6	1.053	1.870	0.888
C7	1.541	1.437	-0.000
H8	-1.251	1.217	0.893
H9	-1.252	1.217	-0.894
C10	-1.423	0.597	-0.000
H11	-3.030	-0.587	-0.891
H12	-3.577	0.858	0.000
H13	-3.030	-0.587	0.891
C14	-2.846	0.033	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2143	2.6051	3.1357	2.5428	3.1354	2.4161	4.2577	4.2580	4.0555	5.4807	6.1844	5.4805	5.2895
C2	1.2143		1.8088	2.1700	2.1336	2.1699	1.5158	3.1016	3.1017	2.9244	4.5700	5.0860	4.5699	4.2704
S3	2.6051	1.8088		3.0963	3.7856	3.0966	2.8567	2.4328	2.4328	1.8376	2.9436	3.7339	2.9436	2.7439
H4	3.1357	2.1700	3.0963		1.7983	1.7756	1.1020	2.9845	2.3948	2.9224	4.7651	4.8212	5.0862	4.4003
H5	2.5428	2.1336	3.7856	1.7983		1.7983	1.0987	3.9902	3.9902	4.1789	6.1484	6.2412	6.1484	5.7024
H6	3.1354	2.1699	3.0966	1.7756	1.7983		1.1020	2.3951	2.9851	2.9228	5.0867	4.8217	4.7654	4.4007
C7	2.4161	1.5158	2.8567	1.1020	1.0987	1.1020		2.9397	2.9398	3.0807	5.0773	5.1501	5.0773	4.6058
H8	4.2577	3.1016	2.4328	2.9845	3.9902	2.3951	2.9397		1.7870	1.1014	3.0990	2.5169	2.5336	2.1780
H9	4.2580	3.1017	2.4328	2.3948	3.9902	2.9851	2.9398	1.7870		1.1014	2.5336	2.5169	3.0990	2.1780
C10	4.0555	2.9244	1.8376	2.9224	4.1789	2.9228	3.0807	1.1014	1.1014		2.1855	2.1693	2.1855	1.5303
H11	5.4807	4.5700	2.9436	4.7651	6.1484	5.0867	5.0773	3.0990	2.5336	2.1855		1.7837	1.7823	1.1012
H12	6.1844	5.0860	3.7339	4.8212	6.2412	4.8217	5.1501	2.5169	2.5169	2.1693	1.7837		1.7837	1.1020
H13	5.4805	4.5699	2.9436	5.0862	6.1484	4.7654	5.0773	2.5336	3.0990	2.1855	1.7823	1.7837		1.1012
C14	5.2895	4.2704	2.7439	4.4003	5.7024	4.4007	4.6058	2.1780	2.1780	1.5303	1.1012	1.1020	1.1012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.677	O1	C2	C7	124.125
C2	S3	C10	106.641	C2	C7	H4	110.988
C2	C7	H5	108.327	C2	C7	H6	110.982
S3	C2	C7	118.198	S3	C10	H8	109.157
S3	C10	H9	109.156	S3	C10	C14	108.778
H4	C7	H5	109.599	H4	C7	H6	107.339
H5	C7	H6	109.596	H8	C10	H9	108.427
H8	C10	C14	110.648	H9	C10	C14	110.647
C10	C14	H11	111.259	C10	C14	H12	109.931
C10	C14	H13	111.259	H11	C14	H12	108.116
H11	C14	H13	108.043	H12	C14	H13	108.117

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.266
2	C	0.319
3	S	-0.104
4	H	0.158
5	H	0.160
6	H	0.158
7	C	-0.505
8	H	0.143
9	H	0.143
10	C	-0.225
11	H	0.153
12	H	0.136
13	H	0.153
14	C	-0.423

	x	y	z	Total
	-2.441	3.266	-0.000	4.077
CHELPG
AIM
ESP

	x	y	z
x	13.812	0.077	0.000
y	0.077	9.511	-0.000
z	0.000	-0.000	7.112

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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