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	hartrees
Energy at 0K	-630.520338
Energy at 298.15K	-630.528580
HF Energy	-630.520338
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3056	10.52
2	A	3091	3031	34.06
3	A	3075	3015	25.95
4	A	3075	3014	9.11
5	A	3063	3003	2.29
6	A	3014	2955	23.76
7	A	3004	2945	2.23
8	A	3002	2943	30.66
9	A	1751	1716	275.92
10	A	1505	1476	2.49
11	A	1497	1467	8.34
12	A	1485	1456	0.98
13	A	1475	1447	12.61
14	A	1463	1434	19.01
15	A	1412	1384	2.55
16	A	1373	1346	15.06
17	A	1295	1270	32.03
18	A	1268	1243	0.03
19	A	1123	1101	142.18
20	A	1065	1044	6.05
21	A	1043	1023	0.10
22	A	1010	991	2.32
23	A	980	960	4.52
24	A	926	908	62.12
25	A	791	775	5.32
26	A	665	652	0.08
27	A	616	604	63.72
28	A	498	488	1.70
29	A	428	419	3.32
30	A	364	357	1.18
31	A	298	293	1.39
32	A	257	252	0.08
33	A	157	154	0.85
34	A	137	134	0.17
35	A	86	85	0.28
36	A	49	48	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	2.384	-0.822	0.000
C2	1.426	-0.073	0.000
S3	-0.232	-0.816	-0.000
H4	1.047	1.871	-0.887
H5	2.598	1.711	-0.000
H6	1.048	1.871	0.887
C7	1.536	1.443	-0.000
H8	-1.255	1.216	0.891
H9	-1.255	1.215	-0.891
C10	-1.425	0.596	-0.000
H11	-3.038	-0.578	-0.890
H12	-3.574	0.868	0.000
H13	-3.038	-0.578	0.890
C14	-2.852	0.038	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2162	2.6168	3.1346	2.5412	3.1345	2.4181	4.2649	4.2651	4.0649	5.5003	6.1937	5.5002	5.3067
C2	1.2162		1.8168	2.1703	2.1345	2.1702	1.5197	3.1051	3.1053	2.9286	4.5796	5.0881	4.5795	4.2794
S3	2.6168	1.8168		3.1053	3.7940	3.1054	2.8681	2.4424	2.4424	1.8481	2.9529	3.7421	2.9529	2.7554
H4	3.1346	2.1703	3.1053		1.7938	1.7737	1.0993	2.9818	2.3942	2.9201	4.7634	4.8120	5.0839	4.3991
H5	2.5412	2.1345	3.7940	1.7938		1.7937	1.0959	3.9859	3.9861	4.1752	6.1480	6.2301	6.1479	5.7012
H6	3.1345	2.1702	3.1054	1.7737	1.7937		1.0993	2.3941	2.9822	2.9203	5.0841	4.8120	4.7633	4.3991
C7	2.4181	1.5197	2.8681	1.0993	1.0959	1.0993		2.9383	2.9386	3.0797	5.0788	5.1424	5.0787	4.6071
H8	4.2649	3.1051	2.4424	2.9818	3.9859	2.3941	2.9383		1.7818	1.0984	3.0931	2.5087	2.5289	2.1747
H9	4.2651	3.1053	2.4424	2.3942	3.9861	2.9822	2.9386	1.7818		1.0984	2.5289	2.5087	3.0931	2.1747
C10	4.0649	2.9286	1.8481	2.9201	4.1752	2.9203	3.0797	1.0984	1.0984		2.1843	2.1663	2.1843	1.5318
H11	5.5003	4.5796	2.9529	4.7634	6.1480	5.0841	5.0788	3.0931	2.5289	2.1843		1.7808	1.7803	1.0987
H12	6.1937	5.0881	3.7421	4.8120	6.2301	4.8120	5.1424	2.5087	2.5087	2.1663	1.7808		1.7808	1.0999
H13	5.5002	4.5795	2.9529	5.0839	6.1479	4.7633	5.0787	2.5289	3.0931	2.1843	1.7803	1.7808		1.0987
C14	5.3067	4.2794	2.7554	4.3991	5.7012	4.3991	4.6071	2.1747	2.1747	1.5318	1.0987	1.0999	1.0987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.906	O1	C2	C7	123.235
C2	S3	C10	106.897	C2	C7	H4	111.106
C2	C7	H5	108.054	C2	C7	H6	111.099
S3	C2	C7	118.859	S3	C10	H8	109.537
S3	C10	H9	109.538	S3	C10	C14	109.195
H4	C7	H5	109.481	H4	C7	H6	107.608
H5	C7	H6	109.479	H8	C10	H9	108.224
H8	C10	C14	110.165	H9	C10	C14	110.165
C10	C14	H11	111.230	C10	C14	H12	109.944
C10	C14	H13	111.229	H11	C14	H12	108.083
H11	C14	H13	108.157	H12	C14	H13	108.083

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

using model chemistry: B97D3/6-31G*

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	-0.395
2	C	0.262
3	S	0.123
4	H	0.181
5	H	0.195
6	H	0.181
7	C	-0.529
8	H	0.182
9	H	0.182
10	C	-0.429
11	H	0.175
12	H	0.163
13	H	0.175
14	C	-0.467

	x	y	z	Total
	-2.516	3.390	0.000	4.222
CHELPG
AIM
ESP

	x	y	z
x	13.211	-0.038	0.000
y	-0.038	8.998	0.000
z	0.000	0.000	6.541

<r²>	254.662
(<r²>)^1/2	15.958

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

using model chemistry: B97D3/6-31G*

States and conformations

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