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	hartrees
Energy at 0K	-628.407727
Energy at 298.15K	-628.416068
Nuclear repulsion energy	294.584084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3072	1.78
2	A	3074	3039	9.22
3	A	3071	3036	8.06
4	A	3057	3023	0.90
5	A	3042	3008	1.37
6	A	2987	2954	15.61
7	A	2981	2947	12.93
8	A	2976	2943	1.52
9	A	1752	1732	334.67
10	A	1401	1385	5.38
11	A	1391	1375	14.41
12	A	1375	1360	0.52
13	A	1365	1350	17.71
14	A	1348	1333	22.65
15	A	1322	1307	11.83
16	A	1284	1269	49.77
17	A	1214	1200	11.13
18	A	1197	1184	0.05
19	A	1122	1109	152.46
20	A	1069	1057	10.42
21	A	984	973	0.02
22	A	969	958	4.42
23	A	953	942	1.59
24	A	918	907	13.48
25	A	751	743	5.63
26	A	695	687	0.50
27	A	643	636	60.05
28	A	500	494	0.57
29	A	433	428	3.16
30	A	370	366	2.05
31	A	303	300	1.08
32	A	246	243	0.05
33	A	166	164	0.18
34	A	163	161	0.99
35	A	98	97	0.61
36	A	50	50	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	2.369	-0.785	0.001
C2	1.394	-0.062	0.000
S3	-0.221	-0.819	-0.000
H4	0.946	1.843	-0.890
H5	2.520	1.732	-0.000
H6	0.946	1.843	0.889
C7	1.459	1.427	-0.000
H8	-1.200	1.202	0.897
H9	-1.201	1.202	-0.897
C10	-1.385	0.580	-0.000
H11	-2.980	-0.588	-0.894
H12	-3.524	0.864	0.001
H13	-2.979	-0.588	0.895
C14	-2.791	0.035	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2132	2.5902	3.1180	2.5216	3.1178	2.3919	4.1823	4.1831	3.9939	5.4264	6.1193	5.4258	5.2245
C2	1.2132		1.7841	2.1499	2.1179	2.1498	1.4907	3.0226	3.0233	2.8523	4.4956	5.0050	4.4952	4.1865
S3	2.5902	1.7841		3.0395	3.7443	3.0398	2.8051	2.4185	2.4185	1.8194	2.9088	3.7069	2.9089	2.7079
H4	3.1180	2.1499	3.0395		1.8110	1.7795	1.1080	2.8658	2.2408	2.7965	4.6178	4.6623	4.9503	4.2458
H5	2.5216	2.1179	3.7443	1.8110		1.8110	1.1034	3.8633	3.8639	4.0708	6.0356	6.1060	6.0352	5.5751
H6	3.1178	2.1498	3.0398	1.7795	1.8110		1.1080	2.2402	2.8661	2.7964	4.9503	4.6620	4.6174	4.2456
C7	2.3919	1.4907	2.8051	1.1080	1.1034	1.1080		2.8159	2.8165	2.9674	4.9564	5.0152	4.9561	4.4723
H8	4.1823	3.0226	2.4185	2.8658	3.8633	2.2402	2.8159		1.7947	1.1074	3.0953	2.5137	2.5239	2.1670
H9	4.1831	3.0233	2.4185	2.2408	3.8639	2.8661	2.8165	1.7947		1.1074	2.5239	2.5137	3.0952	2.1670
C10	3.9939	2.8523	1.8194	2.7965	4.0708	2.7964	2.9674	1.1074	1.1074		2.1699	2.1583	2.1698	1.5081
H11	5.4264	4.4956	2.9088	4.6178	6.0356	4.9503	4.9564	3.0953	2.5239	2.1699		1.7902	1.7889	1.1065
H12	6.1193	5.0050	3.7069	4.6623	6.1060	4.6620	5.0152	2.5137	2.5137	2.1583	1.7902		1.7902	1.1064
H13	5.4258	4.4952	2.9089	4.9503	6.0352	4.6174	4.9561	2.5239	3.0952	2.1698	1.7889	1.7902		1.1065
C14	5.2245	4.1865	2.7079	4.2458	5.5751	4.2456	4.4723	2.1670	2.1670	1.5081	1.1065	1.1064	1.1065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.329	O1	C2	C7	124.083
C2	S3	C10	104.655	C2	C7	H4	110.780
C2	C7	H5	108.530	C2	C7	H6	110.773
S3	C2	C7	117.588	S3	C10	H8	109.013
S3	C10	H9	109.013	S3	C10	C14	108.582
H4	C7	H5	109.958	H4	C7	H6	106.842
H5	C7	H6	109.955	H8	C10	H9	108.256
H8	C10	C14	110.970	H9	C10	C14	110.969
C10	C14	H11	111.250	C10	C14	H12	110.343
C10	C14	H13	111.250	H11	C14	H12	107.998
H11	C14	H13	107.868	H12	C14	H13	107.999

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

using model chemistry: LSDA/aug-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	-0.401
2	C	0.174
3	S	0.255
4	H	0.021
5	H	-0.379
6	H	0.021
7	C	0.362
8	H	-0.317
9	H	-0.317
10	C	0.543
11	H	-0.163
12	H	-0.160
13	H	-0.163
14	C	0.525

	x	y	z	Total
	-3.007	3.375	-0.001	4.520
CHELPG
AIM
ESP

	x	y	z
x	15.735	0.106	0.001
y	0.106	11.385	-0.003
z	0.001	-0.003	8.680

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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