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	hartrees
Energy at 0K	-628.362592
Energy at 298.15K	-628.370933
Nuclear repulsion energy	294.499105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3059	1.47
2	A	3088	3030	9.78
3	A	3084	3026	9.49
4	A	3069	3011	1.48
5	A	3046	2989	4.19
6	A	3000	2944	17.36
7	A	2994	2938	6.51
8	A	2992	2936	7.12
9	A	1797	1764	268.71
10	A	1464	1436	6.26
11	A	1454	1427	15.06
12	A	1439	1412	0.60
13	A	1427	1400	20.27
14	A	1410	1383	25.15
15	A	1376	1350	12.81
16	A	1334	1309	44.02
17	A	1259	1236	18.35
18	A	1232	1209	0.13
19	A	1136	1115	157.90
20	A	1079	1059	13.44
21	A	1020	1001	0.03
22	A	994	975	6.16
23	A	984	966	3.75
24	A	932	914	18.27
25	A	776	762	8.92
26	A	706	692	0.64
27	A	644	631	56.17
28	A	502	492	1.01
29	A	433	425	3.12
30	A	371	364	1.65
31	A	304	299	1.30
32	A	265	260	0.09
33	A	163	160	0.97
34	A	157	154	0.51
35	A	98	96	0.41
36	A	46	45	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	2.363	-0.798	0.000
C2	1.397	-0.067	0.000
S3	-0.227	-0.812	-0.000
H4	0.973	1.851	-0.888
H5	2.535	1.717	-0.001
H6	0.973	1.852	0.888
C7	1.474	1.426	-0.000
H8	-1.213	1.211	0.893
H9	-1.214	1.211	-0.893
C10	-1.387	0.584	-0.000
H11	-2.978	-0.590	-0.891
H12	-3.528	0.855	0.000
H13	-2.977	-0.589	0.892
C14	-2.792	0.033	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2115	2.5900	3.1211	2.5206	3.1208	2.3949	4.1981	4.1984	3.9967	5.4189	6.1188	5.4187	5.2219
C2	1.2115		1.7864	2.1561	2.1160	2.1560	1.4949	3.0404	3.0407	2.8590	4.4951	5.0106	4.4948	4.1902
S3	2.5900	1.7864		3.0528	3.7446	3.0533	2.8107	2.4215	2.4215	1.8153	2.9002	3.6983	2.9002	2.7010
H4	3.1211	2.1561	3.0528		1.8017	1.7754	1.1046	2.8907	2.2779	2.8214	4.6439	4.6943	4.9726	4.2739
H5	2.5206	2.1160	3.7446	1.8017		1.8017	1.1002	3.8861	3.8863	4.0821	6.0418	6.1240	6.0417	5.5867
H6	3.1208	2.1560	3.0533	1.7754	1.8017		1.1046	2.2782	2.8921	2.8222	4.9734	4.6950	4.6440	4.2745
C7	2.3949	1.4949	2.8107	1.1046	1.1002	1.1046		2.8396	2.8400	2.9820	4.9673	5.0344	4.9670	4.4875
H8	4.1981	3.0404	2.4215	2.8907	3.8861	2.2782	2.8396		1.7858	1.1048	3.0885	2.5064	2.5211	2.1626
H9	4.1984	3.0407	2.4215	2.2779	3.8863	2.8921	2.8400	1.7858		1.1048	2.5211	2.5064	3.0885	2.1626
C10	3.9967	2.8590	1.8153	2.8214	4.0821	2.8222	2.9820	1.1048	1.1048		2.1686	2.1582	2.1686	1.5093
H11	5.4189	4.4951	2.9002	4.6439	6.0418	4.9734	4.9673	3.0885	2.5211	2.1686		1.7844	1.7824	1.1031
H12	6.1188	5.0106	3.6983	4.6943	6.1240	4.6950	5.0344	2.5064	2.5064	2.1582	1.7844		1.7844	1.1031
H13	5.4187	4.4948	2.9002	4.9726	6.0417	4.6440	4.9670	2.5211	3.0885	2.1686	1.7824	1.7844		1.1031
C14	5.2219	4.1902	2.7010	4.2739	5.5867	4.2745	4.4875	2.1626	2.1626	1.5093	1.1031	1.1031	1.1031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.256	O1	C2	C7	124.149
C2	S3	C10	105.080	C2	C7	H4	111.195
C2	C7	H5	108.288	C2	C7	H6	111.189
S3	C2	C7	117.595	S3	C10	H8	109.641
S3	C10	H9	109.641	S3	C10	C14	108.317
H4	C7	H5	109.601	H4	C7	H6	106.956
H5	C7	H6	109.598	H8	C10	H9	107.844
H8	C10	C14	110.695	H9	C10	C14	110.695
C10	C14	H11	111.272	C10	C14	H12	110.447
C10	C14	H13	111.272	H11	C14	H12	107.960
H11	C14	H13	107.788	H12	C14	H13	107.961

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

using model chemistry: LSDA/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
1	O	-0.366
2	C	0.227
3	S	0.145
4	H	0.206
5	H	0.221
6	H	0.206
7	C	-0.611
8	H	0.206
9	H	0.206
10	C	-0.484
11	H	0.203
12	H	0.190
13	H	0.203
14	C	-0.552

	x	y	z	Total
	-2.650	3.389	-0.000	4.302
CHELPG
AIM
ESP

	x	y	z
x	13.054	0.018	0.000
y	0.018	8.973	0.000
z	0.000	0.000	6.586

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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