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	hartrees
Energy at 0K	-623.151941
Energy at 298.15K	-623.159890
Nuclear repulsion energy	284.625196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3376	3123	3.50
2	A	3376	3123	0.35
3	A	3368	3117	1.71
4	A	3356	3105	1.09
5	A	3312	3064	5.51
6	A	3211	2971	4.30
7	A	3205	2965	3.15
8	A	3197	2958	0.19
9	A	1738	1608	80.53
10	A	1647	1524	1.96
11	A	1640	1518	3.88
12	A	1625	1503	5.81
13	A	1619	1498	0.00
14	A	1614	1494	15.04
15	A	1529	1415	0.55
16	A	1478	1367	3.05
17	A	1380	1277	37.23
18	A	1341	1241	0.05
19	A	1142	1056	82.91
20	A	1117	1033	6.77
21	A	1097	1015	0.64
22	A	1041	963	3.17
23	A	1038	960	2.30
24	A	952	881	51.79
25	A	827	765	4.00
26	A	763	706	3.01
27	A	633	586	18.50
28	A	473	437	0.28
29	A	432	400	2.43
30	A	370	343	0.82
31	A	306	283	0.41
32	A	224	207	0.01
33	A	174	161	0.04
34	A	172	159	0.55
35	A	85	79	0.25
36	A	61	57	0.22

Atom	x (Å)	y (Å)	z (Å)
O1	2.473	-0.800	0.000
C2	1.430	-0.081	-0.000
S3	-0.243	-0.873	-0.000
H4	1.003	1.929	-0.900
H5	2.562	1.812	-0.000
H6	1.003	1.930	0.899
C7	1.497	1.507	-0.000
H8	-1.239	1.217	0.899
H9	-1.239	1.217	-0.898
C10	-1.406	0.582	0.000
H11	-3.092	-0.551	-0.899
H12	-3.588	0.924	0.000
H13	-3.092	-0.552	0.899
C14	-2.888	0.064	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2667	2.7170	3.2274	2.6131	3.2273	2.5045	4.3182	4.3184	4.1171	5.6420	6.3013	5.6419	5.4294
C2	1.2667		1.8511	2.2432	2.2057	2.2431	1.5891	3.1003	3.1003	2.9119	4.6340	5.1176	4.6339	4.3198
S3	2.7170	1.8511		3.1961	3.8833	3.1962	2.9480	2.4826	2.4826	1.8619	3.0041	3.7970	3.0041	2.8053
H4	3.2274	2.2432	3.1961		1.8038	1.7994	1.1097	2.9615	2.3528	2.9035	4.7879	4.7858	5.1149	4.4079
H5	2.6131	2.2057	3.8833	1.8038		1.8038	1.1084	3.9513	3.9511	4.1546	6.1938	6.2145	6.1939	5.7235
H6	3.2273	2.2431	3.1962	1.7994	1.8038		1.1097	2.3529	2.9611	2.9034	5.1147	4.7857	4.7881	4.4079
C7	2.5045	1.5891	2.9480	1.1097	1.1084	1.1097		2.8942	2.8940	3.0466	5.1088	5.1184	5.1089	4.6158
H8	4.3182	3.1003	2.4826	2.9615	3.9513	2.3529	2.8942		1.7969	1.1127	3.1291	2.5323	2.5611	2.2032
H9	4.3184	3.1003	2.4826	2.3528	3.9511	2.9611	2.8940	1.7969		1.1127	2.5611	2.5323	3.1291	2.2032
C10	4.1171	2.9119	1.8619	2.9035	4.1546	2.9034	3.0466	1.1127	1.1127		2.2215	2.2091	2.2215	1.5696
H11	5.6420	4.6340	3.0041	4.7879	6.1938	5.1147	5.1088	3.1291	2.5611	2.2215		1.7981	1.7985	1.1088
H12	6.3013	5.1176	3.7970	4.7858	6.2145	4.7857	5.1184	2.5323	2.5323	2.2091	1.7981		1.7981	1.1093
H13	5.6419	4.6339	3.0041	5.1149	6.1939	4.7881	5.1089	2.5611	3.1291	2.2215	1.7985	1.7981		1.1088
C14	5.4294	4.3198	2.8053	4.4079	5.7235	4.4079	4.6158	2.2032	2.2032	1.5696	1.1088	1.1093	1.1088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	120.088	O1	C2	C7	122.161
C2	S3	C10	103.305	C2	C7	H4	111.197
C2	C7	H5	108.391	C2	C7	H6	111.196
S3	C2	C7	117.751	S3	C10	H8	110.610
S3	C10	H9	110.610	S3	C10	C14	109.380
H4	C7	H5	108.830	H4	C7	H6	108.343
H5	C7	H6	108.829	H8	C10	H9	107.691
H8	C10	C14	109.258	H9	C10	C14	109.257
C10	C14	H11	110.905	C10	C14	H12	109.911
C10	C14	H13	110.905	H11	C14	H12	108.320
H11	C14	H13	108.398	H12	C14	H13	108.320

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

using model chemistry: BLYP/STO-3G

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
1	O	-0.178
2	C	0.032
3	S	0.173
4	H	0.079
5	H	0.086
6	H	0.079
7	C	-0.232
8	H	0.074
9	H	0.074
10	C	-0.205
11	H	0.076
12	H	0.077
13	H	0.076
14	C	-0.214

	x	y	z	Total
	-1.893	1.748	-0.000	2.577
CHELPG
AIM
ESP

	x	y	z
x	8.179	-0.180	0.000
y	-0.180	4.871	0.000
z	0.000	0.000	2.881

<r²>	259.898
(<r²>)^1/2	16.121

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

using model chemistry: BLYP/STO-3G

States and conformations

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