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	hartrees
Energy at 0K	-630.632271
Energy at 298.15K	-630.640699
Nuclear repulsion energy	293.783268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3043	5.26
2	A	3164	3020	18.02
3	A	3155	3012	3.52
4	A	3152	3009	15.07
5	A	3137	2995	0.59
6	A	3084	2945	16.20
7	A	3073	2934	0.89
8	A	3069	2930	19.40
9	A	1825	1742	296.12
10	A	1503	1435	2.83
11	A	1495	1427	9.19
12	A	1482	1415	1.02
13	A	1475	1408	12.84
14	A	1459	1393	17.42
15	A	1412	1348	3.20
16	A	1378	1315	23.31
17	A	1297	1238	21.82
18	A	1274	1216	0.02
19	A	1156	1104	167.93
20	A	1082	1033	6.28
21	A	1046	999	0.01
22	A	1023	976	2.46
23	A	1006	960	3.20
24	A	953	910	39.14
25	A	791	755	4.71
26	A	715	683	0.33
27	A	650	620	60.55
28	A	521	498	1.98
29	A	447	427	3.24
30	A	375	358	1.81
31	A	302	288	1.07
32	A	252	240	0.13
33	A	158	151	0.92
34	A	150	143	0.13
35	A	91	86	0.24
36	A	54	51	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	2.343	-0.827	0.000
C2	1.405	-0.078	-0.000
S3	-0.233	-0.797	-0.000
H4	1.058	1.856	-0.882
H5	2.597	1.671	-0.000
H6	1.058	1.856	0.882
C7	1.536	1.423	-0.000
H8	-1.238	1.211	0.886
H9	-1.239	1.211	-0.886
C10	-1.405	0.595	-0.000
H11	-3.003	-0.579	-0.884
H12	-3.544	0.855	0.000
H13	-3.003	-0.578	0.885
C14	-2.821	0.036	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2004	2.5758	3.1037	2.5118	3.1033	2.3911	4.2150	4.2154	4.0084	5.4242	6.1229	5.4240	5.2354
C2	1.2004		1.7887	2.1541	2.1170	2.1541	1.5071	3.0717	3.0720	2.8893	4.5237	5.0366	4.5236	4.2275
S3	2.5758	1.7887		3.0794	3.7552	3.0797	2.8388	2.4143	2.4143	1.8197	2.9160	3.7008	2.9160	2.7189
H4	3.1037	2.1541	3.0794		1.7836	1.7637	1.0926	2.9690	2.3855	2.9037	4.7350	4.7916	5.0534	4.3743
H5	2.5118	2.1170	3.7552	1.7836		1.7836	1.0897	3.9636	3.9638	4.1440	6.0997	6.1955	6.0996	5.6594
H6	3.1033	2.1541	3.0797	1.7637	1.7836		1.0926	2.3856	2.9697	2.9041	5.0538	4.7919	4.7350	4.3745
C7	2.3911	1.5071	2.8388	1.0926	1.0897	1.0926		2.9204	2.9207	3.0551	5.0392	5.1121	5.0391	4.5724
H8	4.2150	3.0717	2.4143	2.9690	3.9636	2.3856	2.9204		1.7724	1.0919	3.0741	2.4956	2.5131	2.1608
H9	4.2154	3.0720	2.4143	2.3855	3.9638	2.9697	2.9207	1.7724		1.0919	2.5131	2.4956	3.0741	2.1608
C10	4.0084	2.8893	1.8197	2.9037	4.1440	2.9041	3.0551	1.0919	1.0919		2.1712	2.1554	2.1712	1.5225
H11	5.4242	4.5237	2.9160	4.7350	6.0997	5.0538	5.0392	3.0741	2.5131	2.1712		1.7695	1.7684	1.0923
H12	6.1229	5.0366	3.7008	4.7916	6.1955	4.7919	5.1121	2.4956	2.4956	2.1554	1.7695		1.7695	1.0928
H13	5.4240	4.5236	2.9160	5.0534	6.0996	4.7350	5.0391	2.5131	3.0741	2.1712	1.7684	1.7695		1.0923
C14	5.2354	4.2275	2.7189	4.3743	5.6594	4.3745	4.5724	2.1608	2.1608	1.5225	1.0923	1.0928	1.0923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.669	O1	C2	C7	123.647
C2	S3	C10	106.392	C2	C7	H4	110.904
C2	C7	H5	108.143	C2	C7	H6	110.897
S3	C2	C7	118.684	S3	C10	H8	109.487
S3	C10	H9	109.487	S3	C10	C14	108.553
H4	C7	H5	109.631	H4	C7	H6	107.631
H5	C7	H6	109.628	H8	C10	H9	108.513
H8	C10	C14	110.394	H9	C10	C14	110.393
C10	C14	H11	111.207	C10	C14	H12	109.918
C10	C14	H13	111.207	H11	C14	H12	108.153
H11	C14	H13	108.092	H12	C14	H13	108.154

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.315
2	C	0.348
3	S	-0.085
4	H	0.173
5	H	0.181
6	H	0.173
7	C	-0.546
8	H	0.161
9	H	0.161
10	C	-0.278
11	H	0.168
12	H	0.154
13	H	0.168
14	C	-0.464

	x	y	z	Total
	-2.544	3.391	-0.000	4.239
CHELPG
AIM
ESP

	x	y	z
x	12.967	-0.025	0.000
y	-0.025	9.146	-0.000
z	0.000	-0.000	6.976

<r²>	249.409
(<r²>)^1/2	15.793

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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