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	hartrees
Energy at 0K	-630.607141
Energy at 298.15K	-630.615696
Nuclear repulsion energy	293.172558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3065	4.70
2	A	3158	3035	4.11
3	A	3156	3034	18.19
4	A	3147	3025	14.39
5	A	3127	3006	2.13
6	A	3071	2952	18.29
7	A	3068	2949	0.01
8	A	3060	2941	23.40
9	A	1822	1752	323.46
10	A	1471	1413	2.94
11	A	1463	1406	17.14
12	A	1459	1402	4.75
13	A	1452	1395	2.02
14	A	1439	1384	16.48
15	A	1387	1333	3.09
16	A	1358	1306	25.89
17	A	1265	1216	21.94
18	A	1245	1197	0.14
19	A	1149	1105	161.83
20	A	1083	1041	2.61
21	A	1025	985	0.11
22	A	1007	968	2.79
23	A	998	959	3.84
24	A	962	925	44.77
25	A	778	748	4.99
26	A	702	675	0.20
27	A	646	621	67.46
28	A	524	503	1.34
29	A	444	427	3.06
30	A	380	365	1.39
31	A	308	297	0.93
32	A	268	258	0.07
33	A	251	242	0.03
34	A	165	159	0.65
35	A	86	83	0.36
36	A	31	29	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	2.359	-0.809	0.000
C2	1.408	-0.071	0.000
S3	-0.230	-0.813	-0.000
H4	1.024	1.856	-0.886
H5	2.576	1.697	-0.000
H6	1.025	1.856	0.886
C7	1.514	1.430	0.000
H8	-1.226	1.207	0.890
H9	-1.227	1.206	-0.891
C10	-1.403	0.588	-0.000
H11	-3.011	-0.574	-0.888
H12	-3.542	0.872	0.000
H13	-3.010	-0.573	0.889
C14	-2.820	0.044	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2043	2.5886	3.1098	2.5163	3.1095	2.3935	4.2088	4.2092	4.0127	5.4478	6.1356	5.4475	5.2490
C2	1.2043		1.7978	2.1551	2.1197	2.1551	1.5047	3.0601	3.0606	2.8865	4.5348	5.0385	4.5345	4.2295
S3	2.5886	1.7978		3.0794	3.7654	3.0795	2.8415	2.4225	2.4225	1.8274	2.9293	3.7164	2.9294	2.7287
H4	3.1098	2.1551	3.0794		1.7941	1.7724	1.0984	2.9395	2.3431	2.8780	4.7102	4.7541	5.0329	4.3418
H5	2.5163	2.1197	3.7654	1.7941		1.7941	1.0953	3.9363	3.9371	4.1309	6.0962	6.1735	6.0957	5.6444
H6	3.1095	2.1551	3.0795	1.7724	1.7941		1.0984	2.3427	2.9413	2.8785	5.0335	4.7544	4.7095	4.3420
C7	2.3935	1.5047	2.8415	1.0984	1.0953	1.0984		2.8901	2.8911	3.0360	5.0279	5.0866	5.0274	4.5509
H8	4.2088	3.0601	2.4225	2.9395	3.9363	2.3427	2.8901		1.7811	1.0987	3.0850	2.5028	2.5202	2.1647
H9	4.2092	3.0606	2.4225	2.3431	3.9371	2.9413	2.8911	1.7811		1.0987	2.5202	2.5028	3.0850	2.1647
C10	4.0127	2.8865	1.8274	2.8780	4.1309	2.8785	3.0360	1.0987	1.0987		2.1734	2.1579	2.1734	1.5185
H11	5.4478	4.5348	2.9293	4.7102	6.0962	5.0335	5.0279	3.0850	2.5202	2.1734		1.7783	1.7776	1.0985
H12	6.1356	5.0385	3.7164	4.7541	6.1735	4.7544	5.0866	2.5028	2.5028	2.1579	1.7783		1.7783	1.0988
H13	5.4475	4.5345	2.9294	5.0329	6.0957	4.7095	5.0274	2.5202	3.0850	2.1734	1.7776	1.7783		1.0985
C14	5.2490	4.2295	2.7287	4.3418	5.6444	4.3420	4.5509	2.1647	2.1647	1.5185	1.0985	1.0988	1.0985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.780	O1	C2	C7	123.767
C2	S3	C10	105.541	C2	C7	H4	110.804
C2	C7	H5	108.195	C2	C7	H6	110.799
S3	C2	C7	118.454	S3	C10	H8	109.221
S3	C10	H9	109.221	S3	C10	C14	108.931
H4	C7	H5	109.738	H4	C7	H6	107.567
H5	C7	H6	109.736	H8	C10	H9	108.294
H8	C10	C14	110.575	H9	C10	C14	110.575
C10	C14	H11	111.284	C10	C14	H12	110.032
C10	C14	H13	111.284	H11	C14	H12	108.052
H11	C14	H13	108.012	H12	C14	H13	108.053

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

using model chemistry: B1B95/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	-0.201
2	C	-0.012
3	S	0.007
4	H	0.064
5	H	0.059
6	H	0.064
7	C	-0.018
8	H	0.071
9	H	0.071
10	C	-0.219
11	H	0.053
12	H	0.042
13	H	0.053
14	C	-0.034

	x	y	z	Total
	-2.480	3.221	-0.000	4.065
CHELPG
AIM
ESP

	x	y	z
x	13.117	0.010	0.000
y	0.010	9.077	-0.000
z	0.000	-0.000	6.410

<r²>	249.953
(<r²>)^1/2	15.810

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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