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	hartrees
Energy at 0K	-628.359840
Energy at 298.15K	-628.368523
Nuclear repulsion energy	289.539057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3327	3004	22.55
2	A	3319	2997	6.58
3	A	3287	2968	1.94
4	A	3283	2965	14.27
5	A	3276	2957	37.16
6	A	3257	2940	8.49
7	A	3213	2901	2.10
8	A	3202	2891	29.61
9	A	1882	1700	355.07
10	A	1658	1497	5.38
11	A	1651	1491	11.33
12	A	1647	1487	2.78
13	A	1633	1475	21.23
14	A	1619	1462	30.10
15	A	1588	1434	6.51
16	A	1570	1417	22.95
17	A	1449	1308	38.60
18	A	1409	1272	0.00
19	A	1264	1142	147.64
20	A	1188	1073	5.45
21	A	1167	1054	1.73
22	A	1162	1049	2.63
23	A	1074	970	12.65
24	A	1055	952	45.13
25	A	883	797	5.35
26	A	704	635	2.17
27	A	668	603	74.00
28	A	556	502	7.78
29	A	487	440	5.46
30	A	391	353	3.32
31	A	322	291	0.90
32	A	252	227	0.15
33	A	166	149	1.66
34	A	163	148	0.04
35	A	65	58	0.26
36	A	63	57	0.25

Atom	x (Å)	y (Å)	z (Å)
O1	2.386	-0.812	0.000
C2	1.438	-0.066	0.000
S3	-0.241	-0.830	-0.000
H4	1.110	1.861	-0.876
H5	2.628	1.670	-0.001
H6	1.111	1.861	0.876
C7	1.575	1.428	-0.000
H8	-1.276	1.216	0.880
H9	-1.276	1.216	-0.880
C10	-1.452	0.617	-0.000
H11	-3.051	-0.554	-0.876
H12	-3.584	0.869	0.000
H13	-3.050	-0.553	0.877
C14	-2.869	0.054	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2068	2.6274	3.0898	2.4945	3.0893	2.3828	4.2775	4.2781	4.0954	5.5132	6.2022	5.5128	5.3261
C2	1.2068		1.8450	2.1424	2.1048	2.1423	1.5003	3.1275	3.1280	2.9692	4.5994	5.1079	4.5990	4.3085
S3	2.6274	1.8450		3.1365	3.8059	3.1371	2.8984	2.4559	2.4559	1.8868	2.9559	3.7498	2.9560	2.7727
H4	3.0898	2.1424	3.1365		1.7628	1.7526	1.0825	3.0317	2.4720	2.9795	4.8105	4.8765	5.1197	4.4567
H5	2.4945	2.1048	3.8059	1.7628		1.7627	1.0800	4.0273	4.0277	4.2132	6.1609	6.2627	6.1607	5.7292
H6	3.0893	2.1423	3.1371	1.7526	1.7627		1.0825	2.4722	3.0331	2.9803	5.1205	4.8771	4.8107	4.4573
C7	2.3828	1.5003	2.8984	1.0825	1.0800	1.0825		2.9914	2.9919	3.1338	5.1083	5.1890	5.1080	4.6516
H8	4.2775	3.1275	2.4559	3.0317	4.0273	2.4722	2.9914		1.7598	1.0787	3.0601	2.4937	2.5055	2.1586
H9	4.2781	3.1280	2.4559	2.4720	4.0277	3.0331	2.9919	1.7598		1.0787	2.5056	2.4936	3.0601	2.1585
C10	4.0954	2.9692	1.8868	2.9795	4.2132	2.9803	3.1338	1.0787	1.0787		2.1667	2.1468	2.1667	1.5247
H11	5.5132	4.5994	2.9559	4.8105	6.1609	5.1205	5.1083	3.0601	2.5056	2.1667		1.7543	1.7538	1.0823
H12	6.2022	5.1079	3.7498	4.8765	6.2627	4.8771	5.1890	2.4937	2.4936	2.1468	1.7543		1.7543	1.0840
H13	5.5128	4.5990	2.9560	5.1197	6.1607	4.8107	5.1080	2.5055	3.0601	2.1667	1.7538	1.7543		1.0823
C14	5.3261	4.3085	2.7727	4.4567	5.7292	4.4573	4.6516	2.1586	2.1585	1.5247	1.0823	1.0840	1.0823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.307	O1	C2	C7	122.962
C2	S3	C10	105.429	C2	C7	H4	111.053
C2	C7	H5	108.213	C2	C7	H6	111.048
S3	C2	C7	119.731	S3	C10	H8	108.747
S3	C10	H9	108.747	S3	C10	C14	108.264
H4	C7	H5	109.207	H4	C7	H6	108.089
H5	C7	H6	109.203	H8	C10	H9	109.313
H8	C10	C14	110.857	H9	C10	C14	110.857
C10	C14	H11	111.292	C10	C14	H12	109.605
C10	C14	H13	111.292	H11	C14	H12	108.157
H11	C14	H13	108.229	H12	C14	H13	108.157

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	O	-0.503	-0.586
2	C	0.203	0.820
3	S	0.316	-0.415
4	H	0.195	0.127
5	H	0.224	0.132
6	H	0.195	0.127
7	C	-0.540	-0.436
8	H	0.198	0.019
9	H	0.198	0.019
10	C	-0.564	0.138
11	H	0.183	0.052
12	H	0.172	0.003
13	H	0.183	0.052
14	C	-0.459	-0.052

	x	y	z	Total
	-2.941	4.467	-0.000	5.348
CHELPG	-2.913	4.374	-0.001	5.255
AIM
ESP

	x	y	z
x	12.058	-0.624	0.001
y	-0.624	8.360	0.000
z	0.001	0.000	6.021

<r²>	258.682
(<r²>)^1/2	16.084

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

using model chemistry: HF/6-31G

States and conformations

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