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	hartrees
Energy at 0K	-630.603400
Energy at 298.15K	-630.611843
Nuclear repulsion energy	293.064044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3037	5.20
2	A	3177	3013	21.97
3	A	3165	3002	17.68
4	A	3165	3002	4.96
5	A	3151	2988	1.31
6	A	3099	2939	18.56
7	A	3088	2929	0.83
8	A	3086	2927	21.26
9	A	1833	1738	302.45
10	A	1536	1456	3.88
11	A	1528	1449	10.92
12	A	1517	1438	1.67
13	A	1506	1428	15.82
14	A	1491	1414	20.52
15	A	1445	1371	5.91
16	A	1411	1338	25.88
17	A	1329	1260	24.65
18	A	1296	1229	0.04
19	A	1171	1111	166.19
20	A	1097	1041	7.94
21	A	1071	1015	0.09
22	A	1038	984	3.08
23	A	1017	964	3.98
24	A	966	916	39.12
25	A	807	765	6.23
26	A	716	679	0.28
27	A	654	621	60.42
28	A	519	492	2.41
29	A	452	429	3.34
30	A	379	360	1.91
31	A	306	290	0.98
32	A	262	248	0.10
33	A	160	152	1.11
34	A	144	136	0.15
35	A	89	84	0.31
36	A	56	53	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	2.351	-0.824	0.000
C2	1.406	-0.076	0.000
S3	-0.234	-0.804	-0.000
H4	1.061	1.864	-0.882
H5	2.599	1.673	-0.000
H6	1.062	1.863	0.884
C7	1.537	1.427	0.000
H8	-1.244	1.215	0.885
H9	-1.245	1.213	-0.888
C10	-1.407	0.595	-0.001
H11	-3.011	-0.575	-0.884
H12	-3.546	0.863	0.000
H13	-3.010	-0.573	0.887
C14	-2.825	0.040	0.001

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2059	2.5851	3.1096	2.5098	3.1089	2.3942	4.2269	4.2277	4.0175	5.4406	6.1335	5.4400	5.2479
C2	1.2059		1.7943	2.1583	2.1171	2.1582	1.5083	3.0773	3.0784	2.8919	4.5324	5.0398	4.5316	4.2325
S3	2.5851	1.7943		3.0938	3.7635	3.0944	2.8485	2.4251	2.4251	1.8263	2.9236	3.7077	2.9237	2.7251
H4	3.1096	2.1583	3.0938		1.7837	1.7663	1.0938	2.9758	2.3956	2.9113	4.7464	4.7960	5.0637	4.3824
H5	2.5098	2.1171	3.7635	1.7837		1.7836	1.0905	3.9703	3.9720	4.1487	6.1084	6.1983	6.1073	5.6649
H6	3.1089	2.1582	3.0944	1.7663	1.7836		1.0938	2.3952	2.9804	2.9130	5.0657	4.7973	4.7454	4.3833
C7	2.3942	1.5083	2.8485	1.0938	1.0905	1.0938		2.9258	2.9279	3.0591	5.0474	5.1139	5.0461	4.5772
H8	4.2269	3.0773	2.4251	2.9758	3.9703	2.3952	2.9258		1.7727	1.0931	3.0752	2.4912	2.5136	2.1595
H9	4.2277	3.0784	2.4251	2.3956	3.9720	2.9804	2.9279	1.7727		1.0931	2.5137	2.4911	3.0752	2.1595
C10	4.0175	2.8919	1.8263	2.9113	4.1487	2.9130	3.0591	1.0931	1.0931		2.1734	2.1554	2.1733	1.5230
H11	5.4406	4.5324	2.9236	4.7464	6.1084	5.0657	5.0474	3.0752	2.5137	2.1734		1.7703	1.7705	1.0932
H12	6.1335	5.0398	3.7077	4.7960	6.1983	4.7973	5.1139	2.4912	2.4911	2.1554	1.7703		1.7703	1.0938
H13	5.4400	4.5316	2.9237	5.0637	6.1073	4.7454	5.0461	2.5136	3.0752	2.1733	1.7705	1.7703		1.0932
C14	5.2479	4.2325	2.7251	4.3824	5.6649	4.3833	4.5772	2.1595	2.1595	1.5230	1.0932	1.0938	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.657	O1	C2	C7	123.403
C2	S3	C10	106.012	C2	C7	H4	111.080
C2	C7	H5	108.020	C2	C7	H6	111.070
S3	C2	C7	118.940	S3	C10	H8	109.772
S3	C10	H9	109.771	S3	C10	C14	108.570
H4	C7	H5	109.486	H4	C7	H6	107.691
H5	C7	H6	109.481	H8	C10	H9	108.350
H8	C10	C14	110.186	H9	C10	C14	110.187
C10	C14	H11	111.290	C10	C14	H12	109.818
C10	C14	H13	111.289	H11	C14	H12	108.086
H11	C14	H13	108.153	H12	C14	H13	108.089

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

using model chemistry: mPW1PW91/6-31G*

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	-0.418
2	C	0.271
3	S	0.156
4	H	0.204
5	H	0.222
6	H	0.204
7	C	-0.601
8	H	0.206
9	H	0.206
10	C	-0.500
11	H	0.198
12	H	0.187
13	H	0.198
14	C	-0.534

	x	y	z	Total
	-2.577	3.515	-0.000	4.359
CHELPG
AIM
ESP

<r²>	250.596
(<r²>)^1/2	15.830

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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