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	hartrees
Energy at 0K	-53.460179
Energy at 298.15K	-53.468441
Nuclear repulsion energy	121.838356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3048	14.95
2	A	3114	3035	51.65
3	A	3094	3015	8.57
4	A	3086	3007	4.05
5	A	3080	3001	36.52
6	A	3030	2953	24.47
7	A	3008	2931	4.08
8	A	2996	2919	39.45
9	A	1652	1610	298.60
10	A	1525	1486	5.60
11	A	1515	1477	12.91
12	A	1498	1460	19.65
13	A	1498	1460	1.25
14	A	1484	1446	38.34
15	A	1440	1403	9.54
16	A	1415	1378	23.07
17	A	1308	1274	36.75
18	A	1274	1241	0.02
19	A	1144	1115	134.63
20	A	1082	1054	4.77
21	A	1051	1024	0.34
22	A	1043	1016	0.87
23	A	996	970	9.08
24	A	949	925	66.53
25	A	802	781	6.64
26	A	642	625	0.41
27	A	601	586	78.75
28	A	494	482	1.93
29	A	431	420	3.93
30	A	353	344	1.88
31	A	290	282	0.99
32	A	247	241	0.06
33	A	148	144	1.13
34	A	141	137	0.14
35	A	71	69	0.62
36	A	51	49	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	2.447	-0.977	-0.000
C2	1.457	-0.222	-0.000
S3	-0.247	-1.017	0.000
H4	1.077	1.729	-0.886
H5	2.622	1.572	-0.001
H6	1.079	1.729	0.888
C7	1.562	1.303	0.000
H8	-1.306	1.056	0.894
H9	-1.306	1.055	-0.895
C10	-1.485	0.450	-0.000
H11	-3.098	-0.744	-0.888
H12	-3.646	0.694	-0.000
H13	-3.097	-0.743	0.889
C14	-2.916	-0.128	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2454	2.6946	3.1603	2.5553	3.1597	2.4459	4.3611	4.3612	4.1830	5.6201	6.3177	5.6201	5.4300
C2	1.2454		1.8802	2.1765	2.1394	2.1764	1.5287	3.1725	3.1729	3.0175	4.6694	5.1839	4.6692	4.3739
S3	2.6946	1.8802		3.1751	3.8647	3.1756	2.9421	2.4932	2.4932	1.9190	2.9980	3.8046	2.9980	2.8130
H4	3.1603	2.1765	3.1751		1.7878	1.7743	1.0968	3.0499	2.4772	2.9980	4.8527	4.9157	5.1667	4.4925
H5	2.5553	2.1394	3.8647	1.7878		1.7878	1.0935	4.0617	4.0622	4.2579	6.2346	6.3291	6.2343	5.7934
H6	3.1597	2.1764	3.1756	1.7743	1.7878		1.0969	2.4778	3.0532	2.9997	5.1684	4.9173	4.8529	4.4938
C7	2.4459	1.5287	2.9421	1.0968	1.0935	1.0969		3.0144	3.0154	3.1646	5.1669	5.2435	5.1663	4.7015
H8	4.3611	3.1725	2.4932	3.0499	4.0617	2.4778	3.0144		1.7888	1.0950	3.1026	2.5306	2.5390	2.1891
H9	4.3612	3.1729	2.4932	2.4772	4.0622	3.0532	3.0154	1.7888		1.0950	2.5391	2.5305	3.1026	2.1891
C10	4.1830	3.0175	1.9190	2.9980	4.2579	2.9997	3.1646	1.0950	1.0950		2.1942	2.1743	2.1942	1.5433
H11	5.6201	4.6694	2.9980	4.8527	6.2346	5.1684	5.1669	3.1026	2.5391	2.1942		1.7769	1.7775	1.0964
H12	6.3177	5.1839	3.8046	4.9157	6.3291	4.9173	5.2435	2.5306	2.5305	2.1743	1.7769		1.7769	1.0988
H13	5.6201	4.6692	2.9980	5.1667	6.2343	4.8529	5.1663	2.5390	3.1026	2.1942	1.7775	1.7769		1.0964
C14	5.4300	4.3739	2.8130	4.4925	5.7934	4.4938	4.7015	2.1891	2.1891	1.5433	1.0964	1.0988	1.0964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.665	O1	C2	C7	123.369
C2	S3	C10	105.162	C2	C7	H4	110.915
C2	C7	H5	108.202	C2	C7	H6	110.908
S3	C2	C7	118.966	S3	C10	H8	108.511
S3	C10	H9	108.510	S3	C10	C14	108.186
H4	C7	H5	109.420	H4	C7	H6	107.961
H5	C7	H6	109.418	H8	C10	H9	109.534
H8	C10	C14	111.010	H9	C10	C14	111.010
C10	C14	H11	111.324	C10	C14	H12	109.620
C10	C14	H13	111.324	H11	C14	H12	108.078
H11	C14	H13	108.303	H12	C14	H13	108.078

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

using model chemistry: B3LYP/CEP-121G

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	-0.135
2	C	-0.120
3	S	0.307
4	H	0.172
5	H	0.192
6	H	0.173
7	C	-0.491
8	H	0.180
9	H	0.180
10	C	-0.509
11	H	0.171
12	H	0.157
13	H	0.171
14	C	-0.447

	x	y	z	Total
	-2.897	4.004	0.000	4.942
CHELPG
AIM
ESP

	x	y	z
x	14.462	-0.282	-0.003
y	-0.282	9.730	0.005
z	-0.003	0.005	6.963

<r²>	208.047
(<r²>)^1/2	14.424

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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