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	hartrees
Energy at 0K	-630.524474
Energy at 298.15K	-630.532855
Nuclear repulsion energy	292.266860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3045	5.95
2	A	3158	3021	23.72
3	A	3146	3010	5.20
4	A	3144	3008	18.92
5	A	3131	2995	1.47
6	A	3081	2947	19.18
7	A	3071	2938	0.82
8	A	3068	2935	22.20
9	A	1815	1736	298.12
10	A	1528	1462	3.70
11	A	1520	1454	10.44
12	A	1508	1443	1.64
13	A	1498	1433	15.44
14	A	1484	1419	20.23
15	A	1437	1375	5.31
16	A	1401	1340	24.25
17	A	1320	1263	25.21
18	A	1288	1232	0.04
19	A	1160	1110	162.95
20	A	1089	1042	7.85
21	A	1064	1017	0.08
22	A	1031	986	2.96
23	A	1008	965	4.10
24	A	957	916	42.80
25	A	803	768	6.17
26	A	705	675	0.21
27	A	646	618	61.29
28	A	514	492	2.23
29	A	446	427	3.21
30	A	375	359	1.77
31	A	302	289	1.02
32	A	260	249	0.10
33	A	157	150	1.08
34	A	136	130	0.15
35	A	89	85	0.32
36	A	55	53	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	2.357	-0.829	-0.000
C2	1.412	-0.076	-0.000
S3	-0.235	-0.804	0.000
H4	1.071	1.867	-0.884
H5	2.611	1.674	-0.000
H6	1.072	1.867	0.885
C7	1.546	1.429	0.000
H8	-1.252	1.217	0.887
H9	-1.252	1.216	-0.888
C10	-1.415	0.597	-0.000
H11	-3.021	-0.576	-0.886
H12	-3.557	0.863	-0.000
H13	-3.021	-0.575	0.887
C14	-2.835	0.039	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2084	2.5916	3.1154	2.5162	3.1150	2.3993	4.2424	4.2425	4.0325	5.4563	6.1512	5.4562	5.2636
C2	1.2084		1.8001	2.1620	2.1214	2.1619	1.5112	3.0911	3.0914	2.9059	4.5482	5.0569	4.5480	4.2481
S3	2.5916	1.8001		3.1016	3.7730	3.1019	2.8561	2.4300	2.4300	1.8318	2.9328	3.7170	2.9328	2.7332
H4	3.1154	2.1620	3.1016		1.7858	1.7690	1.0953	2.9927	2.4126	2.9281	4.7658	4.8175	5.0837	4.4019
H5	2.5162	2.1214	3.7730	1.7858		1.7858	1.0921	3.9896	3.9899	4.1673	6.1289	6.2209	6.1287	5.6855
H6	3.1150	2.1619	3.1019	1.7690	1.7858		1.0953	2.4130	2.9946	2.9292	5.0848	4.8185	4.7660	4.4027
C7	2.3993	1.5112	2.8561	1.0953	1.0921	1.0953		2.9433	2.9439	3.0760	5.0662	5.1348	5.0659	4.5962
H8	4.2424	3.0911	2.4300	2.9927	3.9896	2.4130	2.9433		1.7752	1.0947	3.0803	2.4951	2.5181	2.1630
H9	4.2425	3.0914	2.4300	2.4126	3.9899	2.9946	2.9439	1.7752		1.0947	2.5181	2.4951	3.0803	2.1630
C10	4.0325	2.9059	1.8318	2.9281	4.1673	2.9292	3.0760	1.0947	1.0947		2.1772	2.1585	2.1772	1.5253
H11	5.4563	4.5482	2.9328	4.7658	6.1289	5.0848	5.0662	3.0803	2.5181	2.1772		1.7727	1.7729	1.0947
H12	6.1512	5.0569	3.7170	4.8175	6.2209	4.8185	5.1348	2.4951	2.4951	2.1585	1.7727		1.7727	1.0956
H13	5.4562	4.5480	2.9328	5.0837	6.1287	4.7660	5.0659	2.5181	3.0803	2.1772	1.7729	1.7727		1.0947
C14	5.2636	4.2481	2.7332	4.4019	5.6855	4.4027	4.5962	2.1630	2.1630	1.5253	1.0947	1.0956	1.0947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.604	O1	C2	C7	123.446
C2	S3	C10	106.276	C2	C7	H4	111.081
C2	C7	H5	108.074	C2	C7	H6	111.074
S3	C2	C7	118.950	S3	C10	H8	109.694
S3	C10	H9	109.694	S3	C10	C14	108.667
H4	C7	H5	109.447	H4	C7	H6	107.705
H5	C7	H6	109.444	H8	C10	H9	108.359
H8	C10	C14	110.210	H9	C10	C14	110.210
C10	C14	H11	111.332	C10	C14	H12	109.799
C10	C14	H13	111.332	H11	C14	H12	108.059
H11	C14	H13	108.141	H12	C14	H13	108.059

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	O	-0.413	-0.415
2	C	0.269	0.595
3	S	0.149	-0.291
4	H	0.200	0.174
5	H	0.218	0.184
6	H	0.200	0.174
7	C	-0.591	-0.610
8	H	0.202	0.069
9	H	0.202	0.069
10	C	-0.487	0.024
11	H	0.195	0.111
12	H	0.183	0.072
13	H	0.195	0.111
14	C	-0.524	-0.267

	x	y	z	Total
	-2.559	3.505	0.000	4.340
CHELPG
AIM
ESP	-2.574	3.483	0.000	4.331

<r²>	252.036
(<r²>)^1/2	15.876

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

using model chemistry: B3PW91/6-31G*

States and conformations

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