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	hartrees
Energy at 0K	-630.688510
Energy at 298.15K	-630.696892
Nuclear repulsion energy	290.744947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3057	6.60
2	A	3124	3030	27.76
3	A	3119	3025	3.53
4	A	3110	3017	18.66
5	A	3100	3007	0.76
6	A	3052	2960	19.32
7	A	3043	2952	0.74
8	A	3036	2945	24.91
9	A	1795	1741	316.72
10	A	1475	1431	2.41
11	A	1464	1420	8.54
12	A	1460	1416	0.52
13	A	1445	1402	10.94
14	A	1431	1388	17.70
15	A	1396	1354	1.77
16	A	1361	1320	19.66
17	A	1279	1241	27.60
18	A	1259	1222	0.11
19	A	1137	1103	158.70
20	A	1070	1038	4.35
21	A	1029	999	0.08
22	A	1011	980	2.32
23	A	993	963	3.72
24	A	942	913	48.64
25	A	789	765	4.37
26	A	679	659	0.00
27	A	630	611	69.66
28	A	513	498	1.55
29	A	438	425	2.92
30	A	367	356	1.35
31	A	299	290	1.01
32	A	254	246	0.06
33	A	157	152	0.82
34	A	155	151	0.15
35	A	88	85	0.36
36	A	59	57	0.05

Atom	x (Å)	y (Å)	z (Å)
O1	2.374	-0.819	0.000
C2	1.426	-0.072	0.000
S3	-0.232	-0.817	-0.000
H4	1.056	1.868	-0.888
H5	2.611	1.698	-0.000
H6	1.057	1.868	0.889
C7	1.544	1.437	0.000
H8	-1.250	1.216	0.892
H9	-1.251	1.215	-0.894
C10	-1.426	0.595	-0.001
H11	-3.043	-0.574	-0.890
H12	-3.574	0.877	0.000
H13	-3.042	-0.573	0.892
C14	-2.851	0.045	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2073	2.6064	3.1224	2.5283	3.1219	2.4040	4.2512	4.2517	4.0545	5.4949	6.1853	5.4945	5.2962
C2	1.2073		1.8174	2.1659	2.1305	2.1658	1.5139	3.1008	3.1015	2.9283	4.5836	5.0891	4.5831	4.2783
S3	2.6064	1.8174		3.1077	3.7958	3.1082	2.8697	2.4419	2.4419	1.8487	2.9579	3.7464	2.9580	2.7569
H4	3.1224	2.1659	3.1077		1.7984	1.7764	1.1013	2.9852	2.3979	2.9269	4.7711	4.8177	5.0911	4.4022
H5	2.5283	2.1305	3.7958	1.7984		1.7984	1.0982	3.9923	3.9934	4.1845	6.1576	6.2395	6.1569	5.7067
H6	3.1219	2.1658	3.1082	1.7764	1.7984		1.1013	2.3979	2.9886	2.9283	5.0927	4.8189	4.7706	4.4031
C7	2.4040	1.5139	2.8697	1.1013	1.0982	1.1013		2.9417	2.9432	3.0869	5.0868	5.1490	5.0860	4.6105
H8	4.2512	3.1008	2.4419	2.9852	3.9923	2.3979	2.9417		1.7853	1.1008	3.0969	2.5120	2.5314	2.1743
H9	4.2517	3.1015	2.4419	2.3979	3.9934	2.9886	2.9432	1.7853		1.1008	2.5315	2.5120	3.0969	2.1743
C10	4.0545	2.9283	1.8487	2.9269	4.1845	2.9283	3.0869	1.1008	1.1008		2.1847	2.1669	2.1847	1.5280
H11	5.4949	4.5836	2.9579	4.7711	6.1576	5.0927	5.0868	3.0969	2.5315	2.1847		1.7831	1.7825	1.1014
H12	6.1853	5.0891	3.7464	4.8177	6.2395	4.8189	5.1490	2.5120	2.5120	2.1669	1.7831		1.7831	1.1020
H13	5.4945	4.5831	2.9580	5.0911	6.1569	4.7706	5.0860	2.5314	3.0969	2.1847	1.7825	1.7831		1.1014
C14	5.2962	4.2783	2.7569	4.4022	5.7067	4.4031	4.6105	2.1743	2.1743	1.5280	1.1014	1.1020	1.1014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.598	O1	C2	C7	123.726
C2	S3	C10	106.023	C2	C7	H4	110.843
C2	C7	H5	108.242	C2	C7	H6	110.834
S3	C2	C7	118.676	S3	C10	H8	109.122
S3	C10	H9	109.122	S3	C10	C14	109.097
H4	C7	H5	109.703	H4	C7	H6	107.516
H5	C7	H6	109.698	H8	C10	H9	108.366
H8	C10	C14	110.552	H9	C10	C14	110.552
C10	C14	H11	111.347	C10	C14	H12	109.898
C10	C14	H13	111.347	H11	C14	H12	108.042
H11	C14	H13	108.038	H12	C14	H13	108.044

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.193
2	C	-0.010
3	S	-0.001
4	H	0.052
5	H	0.044
6	H	0.052
7	C	0.016
8	H	0.055
9	H	0.055
10	C	-0.170
11	H	0.040
12	H	0.029
13	H	0.040
14	C	-0.007

	x	y	z	Total
	-2.423	3.199	-0.000	4.014
CHELPG
AIM
ESP

	x	y	z
x	13.361	0.014	0.001
y	0.014	9.164	0.000
z	0.001	0.000	6.453

<r²>	254.653
(<r²>)^1/2	15.958

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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