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	hartrees
Energy at 0K	-630.645464
Energy at 298.15K	-630.653713
HF Energy	-630.645464
Nuclear repulsion energy	291.584344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3053	10.65
2	A	3071	3028	31.69
3	A	3059	3016	7.76
4	A	3055	3012	24.47
5	A	3047	3004	0.06
6	A	3005	2963	19.67
7	A	2993	2951	2.79
8	A	2987	2945	29.32
9	A	1719	1695	305.91
10	A	1475	1454	2.53
11	A	1466	1446	8.69
12	A	1455	1435	0.48
13	A	1445	1425	11.35
14	A	1434	1414	19.05
15	A	1386	1366	2.62
16	A	1347	1329	16.09
17	A	1269	1251	24.09
18	A	1251	1234	0.01
19	A	1111	1096	139.31
20	A	1051	1036	3.47
21	A	1024	1010	0.02
22	A	998	984	1.12
23	A	968	955	4.20
24	A	915	902	66.04
25	A	779	768	3.93
26	A	659	650	0.18
27	A	613	605	66.44
28	A	501	494	1.17
29	A	428	422	3.39
30	A	363	358	1.26
31	A	295	291	1.40
32	A	244	240	0.08
33	A	154	152	0.80
34	A	131	130	0.09
35	A	90	88	0.37
36	A	50	49	0.09

Atom	x (Å)	y (Å)	z (Å)
O1	2.374	-0.820	0.000
C2	1.421	-0.074	0.000
S3	-0.231	-0.810	-0.000
H4	1.046	1.861	-0.883
H5	2.592	1.702	-0.000
H6	1.047	1.861	0.882
C7	1.534	1.435	-0.000
H8	-1.248	1.208	0.888
H9	-1.248	1.208	-0.888
C10	-1.422	0.595	0.000
H11	-3.028	-0.577	-0.886
H12	-3.566	0.861	0.000
H13	-3.028	-0.577	0.886
C14	-2.844	0.038	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2103	2.6047	3.1190	2.5312	3.1189	2.4065	4.2444	4.2445	4.0514	5.4796	6.1732	5.4795	5.2880
C2	1.2103		1.8083	2.1592	2.1272	2.1592	1.5134	3.0906	3.0907	2.9209	4.5642	5.0738	4.5642	4.2665
S3	2.6047	1.8083		3.0891	3.7786	3.0892	2.8559	2.4275	2.4275	1.8419	2.9434	3.7304	2.9434	2.7474
H4	3.1190	2.1592	3.0891		1.7871	1.7649	1.0944	2.9704	2.3852	2.9116	4.7482	4.8012	5.0669	4.3862
H5	2.5312	2.1272	3.7786	1.7871		1.7871	1.0911	3.9722	3.9721	4.1647	6.1293	6.2154	6.1293	5.6855
H6	3.1189	2.1592	3.0892	1.7649	1.7871		1.0944	2.3853	2.9703	2.9116	5.0669	4.8013	4.7484	4.3863
C7	2.4065	1.5134	2.8559	1.0944	1.0911	1.0944		2.9290	2.9289	3.0739	5.0646	5.1324	5.0646	4.5960
H8	4.2444	3.0906	2.4275	2.9704	3.9722	2.3853	2.9290		1.7754	1.0929	3.0825	2.5065	2.5212	2.1693
H9	4.2445	3.0907	2.4275	2.3852	3.9721	2.9703	2.9289	1.7754		1.0929	2.5212	2.5065	3.0825	2.1693
C10	4.0514	2.9209	1.8419	2.9116	4.1647	2.9116	3.0739	1.0929	1.0929		2.1763	2.1600	2.1763	1.5269
H11	5.4796	4.5642	2.9434	4.7482	6.1293	5.0669	5.0646	3.0825	2.5212	2.1763		1.7729	1.7717	1.0939
H12	6.1732	5.0738	3.7304	4.8012	6.2154	4.8013	5.1324	2.5065	2.5065	2.1600	1.7729		1.7729	1.0951
H13	5.4795	4.5642	2.9434	5.0669	6.1293	4.7484	5.0646	2.5212	3.0825	2.1763	1.7717	1.7729		1.0939
C14	5.2880	4.2665	2.7474	4.3862	5.6855	4.3863	4.5960	2.1693	2.1693	1.5269	1.0939	1.0951	1.0939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.978	O1	C2	C7	123.178
C2	S3	C10	106.860	C2	C7	H4	110.902
C2	C7	H5	108.141	C2	C7	H6	110.896
S3	C2	C7	118.844	S3	C10	H8	109.177
S3	C10	H9	109.178	S3	C10	C14	109.183
H4	C7	H5	109.640	H4	C7	H6	107.619
H5	C7	H6	109.638	H8	C10	H9	108.439
H8	C10	C14	110.419	H9	C10	C14	110.419
C10	C14	H11	111.198	C10	C14	H12	110.005
C10	C14	H13	111.198	H11	C14	H12	108.106
H11	C14	H13	108.114	H12	C14	H13	108.107

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

using model chemistry: B97D3/cc-pVTZ

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	-0.245
2	C	0.163
3	S	-0.047
4	H	0.096
5	H	0.108
6	H	0.096
7	C	-0.246
8	H	0.097
9	H	0.097
10	C	-0.137
11	H	0.096
12	H	0.090
13	H	0.096
14	C	-0.264

	x	y	z	Total
	-2.634	3.258	-0.000	4.190
CHELPG
AIM
ESP

	x	y	z
x	14.833	0.089	0.000
y	0.089	10.378	-0.000
z	0.000	-0.000	7.501

<r²>	253.458
(<r²>)^1/2	15.920

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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