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	hartrees
Energy at 0K	-628.574829
Energy at 298.15K	-628.583639
Nuclear repulsion energy	294.074261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3303	2988	15.95
2	A	3286	2971	54.13
3	A	3270	2958	2.40
4	A	3254	2943	11.62
5	A	3254	2943	50.78
6	A	3227	2918	20.78
7	A	3206	2899	2.35
8	A	3191	2886	35.69
9	A	1973	1785	423.05
10	A	1637	1480	2.07
11	A	1628	1472	9.32
12	A	1627	1472	2.34
13	A	1613	1459	13.10
14	A	1601	1447	18.21
15	A	1553	1404	3.16
16	A	1531	1385	18.25
17	A	1444	1306	36.16
18	A	1395	1262	0.06
19	A	1259	1139	162.79
20	A	1169	1057	4.25
21	A	1153	1043	1.19
22	A	1130	1022	2.21
23	A	1059	958	5.80
24	A	1037	938	48.77
25	A	861	779	4.52
26	A	754	682	1.26
27	A	694	628	64.95
28	A	562	508	6.89
29	A	497	450	5.01
30	A	402	363	2.88
31	A	327	296	0.74
32	A	267	242	0.12
33	A	175	158	1.51
34	A	174	157	0.01
35	A	76	68	0.41
36	A	67	61	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	2.321	-0.827	0.000
C2	1.405	-0.084	0.000
S3	-0.238	-0.803	-0.000
H4	1.108	1.857	-0.876
H5	2.626	1.637	-0.001
H6	1.109	1.857	0.877
C7	1.569	1.418	0.000
H8	-1.243	1.211	0.877
H9	-1.243	1.211	-0.878
C10	-1.404	0.601	-0.000
H11	-3.018	-0.553	-0.877
H12	-3.536	0.875	0.000
H13	-3.018	-0.553	0.878
C14	-2.828	0.054	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.1792	2.5592	3.0737	2.4830	3.0731	2.3676	4.1984	4.1987	3.9897	5.4180	6.1000	5.4177	5.2242
C2	1.1792		1.7936	2.1511	2.1103	2.1509	1.5108	3.0758	3.0763	2.8919	4.5341	5.0341	4.5337	4.2358
S3	2.5592	1.7936		3.1078	3.7627	3.1085	2.8628	2.4161	2.4161	1.8253	2.9261	3.7010	2.9261	2.7284
H4	3.0737	2.1511	3.1078		1.7664	1.7534	1.0833	3.0033	2.4385	2.9423	4.7787	4.8273	5.0899	4.4174
H5	2.4830	2.1103	3.7627	1.7664		1.7664	1.0802	3.9902	3.9906	4.1614	6.1175	6.2095	6.1173	5.6794
H6	3.0731	2.1509	3.1085	1.7534	1.7664		1.0833	2.4392	3.0057	2.9437	5.0914	4.8286	4.7791	4.4185
C7	2.3676	1.5108	2.8628	1.0833	1.0802	1.0833		2.9523	2.9530	3.0828	5.0686	5.1336	5.0682	4.6032
H8	4.1984	3.0758	2.4161	3.0033	3.9902	2.4392	2.9523		1.7558	1.0811	3.0565	2.4785	2.5021	2.1498
H9	4.1987	3.0763	2.4161	2.4385	3.9906	3.0057	2.9530	1.7558		1.0811	2.5021	2.4785	3.0565	2.1498
C10	3.9897	2.8919	1.8253	2.9423	4.1614	2.9437	3.0828	1.0811	1.0811		2.1692	2.1498	2.1692	1.5253
H11	5.4180	4.5341	2.9261	4.7787	6.1175	5.0914	5.0686	3.0565	2.5021	2.1692		1.7543	1.7551	1.0836
H12	6.1000	5.0341	3.7010	4.8273	6.2095	4.8286	5.1336	2.4785	2.4785	2.1498	1.7543		1.7543	1.0845
H13	5.4177	4.5337	2.9261	5.0899	6.1173	4.7791	5.0682	2.5021	3.0565	2.1692	1.7551	1.7543		1.0836
C14	5.2242	4.2358	2.7284	4.4174	5.6794	4.4185	4.6032	2.1498	2.1498	1.5253	1.0836	1.0845	1.0836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.323	O1	C2	C7	122.848
C2	S3	C10	106.084	C2	C7	H4	110.969
C2	C7	H5	107.921	C2	C7	H6	110.952
S3	C2	C7	119.829	S3	C10	H8	109.801
S3	C10	H9	109.802	S3	C10	C14	108.705
H4	C7	H5	109.466	H4	C7	H6	108.055
H5	C7	H6	109.463	H8	C10	H9	108.598
H8	C10	C14	109.964	H9	C10	C14	109.964
C10	C14	H11	111.368	C10	C14	H12	109.768
C10	C14	H13	111.368	H11	C14	H12	108.026
H11	C14	H13	108.160	H12	C14	H13	108.027

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	O	-0.395	-0.519	-0.507
2	C	0.303	0.708	0.746
3	S	0.104	-0.359	-0.357
4	H	0.242	0.106	0.172
5	H	0.259	0.111	0.180
6	H	0.242	0.106	0.172
7	C	-0.718	-0.369	-0.618
8	H	0.241	0.007	0.045
9	H	0.241	0.007	0.045
10	C	-0.577	0.164	0.092
11	H	0.228	0.042	0.092
12	H	0.222	-0.000	0.045
13	H	0.228	0.042	0.092
14	C	-0.621	-0.046	-0.199

	x	y	z	Total
	-2.636	3.844	0.000	4.661
CHELPG
AIM
ESP	-2.652	3.801	0.000	4.635

	x	y	z
x	11.892	-0.281	0.000
y	-0.281	8.819	0.000
z	0.000	0.000	6.317

<r²>	251.077
(<r²>)^1/2	15.845

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

using model chemistry: HF/6-311G*

States and conformations

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