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	hartrees
Energy at 0K	-625.257588
Energy at 298.15K	-625.266233
Nuclear repulsion energy	288.796056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3331	3017	13.86
2	A	3309	2997	4.52
3	A	3284	2974	0.47
4	A	3281	2971	10.37
5	A	3276	2966	29.86
6	A	3261	2954	1.63
7	A	3220	2916	0.65
8	A	3209	2906	20.99
9	A	1919	1738	316.70
10	A	1671	1513	5.13
11	A	1667	1509	11.22
12	A	1647	1492	20.68
13	A	1643	1488	2.53
14	A	1622	1469	27.03
15	A	1582	1433	7.56
16	A	1559	1412	28.91
17	A	1430	1295	34.62
18	A	1411	1278	0.02
19	A	1224	1108	138.17
20	A	1175	1064	7.87
21	A	1164	1054	5.77
22	A	1149	1040	1.38
23	A	1027	930	16.32
24	A	1003	909	65.04
25	A	868	786	6.40
26	A	693	627	2.59
27	A	622	563	82.76
28	A	558	506	5.56
29	A	467	423	4.64
30	A	372	337	1.51
31	A	319	289	1.27
32	A	257	232	0.11
33	A	183	166	0.13
34	A	162	147	1.25
35	A	70	64	0.00
36	A	63	57	0.17

Atom	x (Å)	y (Å)	z (Å)
O1	2.402	-0.811	0.000
C2	1.464	-0.066	0.000
S3	-0.243	-0.831	-0.000
H4	1.073	1.848	-0.878
H5	2.601	1.712	-0.001
H6	1.074	1.848	0.878
C7	1.556	1.437	-0.000
H8	-1.283	1.218	0.883
H9	-1.283	1.218	-0.883
C10	-1.453	0.624	-0.000
H11	-3.038	-0.567	-0.879
H12	-3.596	0.851	0.000
H13	-3.038	-0.567	0.879
C14	-2.874	0.042	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.1977	2.6452	3.0991	2.5306	3.0986	2.4018	4.2982	4.2987	4.1134	5.5165	6.2242	5.5162	5.3443
C2	1.1977		1.8704	2.1416	2.1109	2.1416	1.5061	3.1582	3.1585	2.9975	4.6145	5.1425	4.6143	4.3388
S3	2.6452	1.8704		3.1109	3.8154	3.1115	2.8949	2.4622	2.4622	1.8924	2.9421	3.7514	2.9422	2.7719
H4	3.0991	2.1416	3.1109		1.7673	1.7563	1.0828	3.0077	2.4386	2.9409	4.7680	4.8545	5.0813	4.4278
H5	2.5306	2.1109	3.8154	1.7673		1.7672	1.0808	4.0135	4.0136	4.1977	6.1457	6.2569	6.1456	5.7236
H6	3.0986	2.1416	3.1115	1.7563	1.7672		1.0828	2.4390	3.0090	2.9418	5.0822	4.8553	4.7685	4.4285
C7	2.4018	1.5061	2.8949	1.0828	1.0808	1.0828		2.9808	2.9811	3.1168	5.0888	5.1853	5.0886	4.6438
H8	4.2982	3.1582	2.4622	3.0077	4.0135	2.4390	2.9808		1.7664	1.0782	3.0619	2.5034	2.5039	2.1664
H9	4.2987	3.1585	2.4622	2.4386	4.0136	3.0090	2.9811	1.7664		1.0782	2.5039	2.5034	3.0619	2.1664
C10	4.1134	2.9975	1.8924	2.9409	4.1977	2.9418	3.1168	1.0782	1.0782		2.1689	2.1551	2.1689	1.5349
H11	5.5165	4.6145	2.9421	4.7680	6.1457	5.0822	5.0888	3.0619	2.5039	2.1689		1.7591	1.7583	1.0824
H12	6.2242	5.1425	3.7514	4.8545	6.2569	4.8553	5.1853	2.5034	2.5034	2.1551	1.7591		1.7591	1.0842
H13	5.5162	4.6143	2.9422	5.0813	6.1456	4.7685	5.0886	2.5039	3.0619	2.1689	1.7583	1.7591		1.0824
C14	5.3443	4.3388	2.7719	4.4278	5.7236	4.4285	4.6438	2.1664	2.1664	1.5349	1.0824	1.0842	1.0824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.434	O1	C2	C7	124.928
C2	S3	C10	105.610	C2	C7	H4	110.567
C2	C7	H5	108.243	C2	C7	H6	110.560
S3	C2	C7	117.638	S3	C10	H8	108.848
S3	C10	H9	108.848	S3	C10	C14	107.490
H4	C7	H5	109.538	H4	C7	H6	108.388
H5	C7	H6	109.533	H8	C10	H9	109.996
H8	C10	C14	110.793	H9	C10	C14	110.792
C10	C14	H11	110.739	C10	C14	H12	109.540
C10	C14	H13	110.740	H11	C14	H12	108.566
H11	C14	H13	108.632	H12	C14	H13	108.565

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

using model chemistry: HF/3-21G

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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Number	Element	Mulliken	CHELPG	ESP
1	O	-0.521	-0.506	-0.502
2	C	0.256	0.788	0.814
3	S	0.315	-0.429	-0.415
4	H	0.245	0.163	0.203
5	H	0.268	0.162	0.207
6	H	0.245	0.163	0.203
7	C	-0.694	-0.565	-0.722
8	H	0.248	0.032	0.079
9	H	0.248	0.032	0.079
10	C	-0.699	0.114	0.013
11	H	0.230	0.079	0.128
12	H	0.221	0.025	0.073
13	H	0.230	0.079	0.128
14	C	-0.595	-0.139	-0.288

	x	y	z	Total
	-2.383	4.218	-0.000	4.845
CHELPG	-2.348	4.124	0.000	4.745
AIM
ESP	-2.382	4.171	0.000	4.803

	x	y	z
x	11.738	-0.453	0.000
y	-0.453	8.026	0.000
z	0.000	0.000	5.506

<r²>	259.350
(<r²>)^1/2	16.104

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

using model chemistry: HF/3-21G

States and conformations

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