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	hartrees
Energy at 0K	-630.658075
Energy at 298.15K	-630.666506
Nuclear repulsion energy	292.954773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3056	6.53
2	A	3162	3030	21.28
3	A	3150	3019	3.66
4	A	3148	3016	17.45
5	A	3139	3008	0.07
6	A	3085	2957	16.84
7	A	3068	2940	1.31
8	A	3064	2936	22.89
9	A	1788	1714	356.23
10	A	1480	1418	3.35
11	A	1471	1410	10.60
12	A	1459	1399	0.97
13	A	1450	1390	13.79
14	A	1436	1376	19.11
15	A	1396	1338	5.13
16	A	1360	1304	27.21
17	A	1284	1230	18.00
18	A	1263	1210	0.01
19	A	1156	1108	170.02
20	A	1082	1037	5.03
21	A	1036	993	0.00
22	A	1008	966	1.24
23	A	1004	962	3.46
24	A	954	914	32.97
25	A	787	754	3.91
26	A	704	675	0.24
27	A	651	624	65.76
28	A	517	495	1.48
29	A	449	431	3.22
30	A	376	360	2.22
31	A	304	291	0.95
32	A	250	239	0.08
33	A	159	153	1.05
34	A	148	142	0.02
35	A	89	85	0.45
36	A	52	50	0.07

Atom	x (Å)	y (Å)	z (Å)
O1	2.356	-0.818	0.000
C2	1.407	-0.072	0.000
S3	-0.230	-0.807	-0.000
H4	1.041	1.855	-0.885
H5	2.591	1.688	-0.001
H6	1.043	1.854	0.887
C7	1.529	1.428	0.000
H8	-1.240	1.210	0.890
H9	-1.241	1.208	-0.893
C10	-1.409	0.594	-0.001
H11	-3.013	-0.577	-0.887
H12	-3.548	0.865	0.000
H13	-3.012	-0.576	0.890
C14	-2.826	0.039	0.001

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2074	2.5862	3.1076	2.5166	3.1068	2.3932	4.2230	4.2238	4.0218	5.4471	6.1393	5.4465	5.2526
C2	1.2074		1.7945	2.1516	2.1205	2.1514	1.5042	3.0723	3.0734	2.8942	4.5361	5.0427	4.5354	4.2345
S3	2.5862	1.7945		3.0800	3.7655	3.0807	2.8436	2.4248	2.4248	1.8317	2.9298	3.7155	2.9298	2.7305
H4	3.1076	2.1516	3.0800		1.7917	1.7716	1.0971	2.9612	2.3720	2.8946	4.7277	4.7775	5.0481	4.3634
H5	2.5166	2.1205	3.7655	1.7917		1.7916	1.0935	3.9612	3.9629	4.1469	6.1084	6.1933	6.1073	5.6619
H6	3.1068	2.1514	3.0807	1.7716	1.7916		1.0971	2.3719	2.9662	2.8967	5.0505	4.7792	4.7270	4.3646
C7	2.3932	1.5042	2.8436	1.0971	1.0935	1.0971		2.9157	2.9178	3.0540	5.0427	5.1074	5.0414	4.5705
H8	4.2230	3.0723	2.4248	2.9612	3.9612	2.3719	2.9157		1.7823	1.0959	3.0813	2.4976	2.5154	2.1629
H9	4.2238	3.0734	2.4248	2.3720	3.9629	2.9662	2.9178	1.7823		1.0959	2.5154	2.4976	3.0813	2.1629
C10	4.0218	2.8942	1.8317	2.8946	4.1469	2.8967	3.0540	1.0959	1.0959		2.1743	2.1554	2.1743	1.5214
H11	5.4471	4.5361	2.9298	4.7277	6.1084	5.0505	5.0427	3.0813	2.5154	2.1743		1.7759	1.7768	1.0965
H12	6.1393	5.0427	3.7155	4.7775	6.1933	4.7792	5.1074	2.4976	2.4976	2.1554	1.7759		1.7759	1.0971
H13	5.4465	4.5354	2.9298	5.0481	6.1073	4.7270	5.0414	2.5154	3.0813	2.1743	1.7768	1.7759		1.0965
C14	5.2526	4.2345	2.7305	4.3634	5.6619	4.3646	4.5705	2.1629	2.1629	1.5214	1.0965	1.0971	1.0965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.635	O1	C2	C7	123.540
C2	S3	C10	105.899	C2	C7	H4	110.635
C2	C7	H5	108.391	C2	C7	H6	110.621
S3	C2	C7	118.824	S3	C10	H8	109.251
S3	C10	H9	109.251	S3	C10	C14	108.687
H4	C7	H5	109.755	H4	C7	H6	107.688
H5	C7	H6	109.747	H8	C10	H9	108.821
H8	C10	C14	110.406	H9	C10	C14	110.405
C10	C14	H11	111.275	C10	C14	H12	109.741
C10	C14	H13	111.274	H11	C14	H12	108.103
H11	C14	H13	108.231	H12	C14	H13	108.104

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

using model chemistry: mPW1PW91/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	-0.558
2	C	0.200
3	S	0.351
4	H	0.075
5	H	-0.292
6	H	0.074
7	C	0.218
8	H	-0.186
9	H	-0.186
10	C	0.233
11	H	-0.095
12	H	-0.107
13	H	-0.095
14	C	0.368

	x	y	z	Total
	-2.857	3.507	-0.000	4.524
CHELPG
AIM
ESP

	x	y	z
x	14.850	-0.022	0.000
y	-0.022	10.781	-0.000
z	0.000	-0.000	8.337

<r²>	251.097
(<r²>)^1/2	15.846

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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