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	hartrees
Energy at 0K	-629.470383
Energy at 298.15K	-629.477848
Nuclear repulsion energy	289.631662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3016	7.79
2	A	3152	3008	1.38
3	A	3137	2994	11.57
4	A	3087	2946	29.50
5	A	3077	2937	17.37
6	A	3068	2928	5.87
7	A	1859	1775	240.22
8	A	1510	1441	3.98
9	A	1462	1395	6.69
10	A	1459	1392	14.80
11	A	1322	1262	10.36
12	A	1316	1256	17.04
13	A	1248	1191	28.73
14	A	1241	1184	5.72
15	A	1183	1129	4.12
16	A	1158	1105	55.14
17	A	1118	1067	6.29
18	A	1015	969	9.57
19	A	991	946	0.86
20	A	886	845	11.50
21	A	842	804	2.10
22	A	801	764	0.76
23	A	738	705	6.05
24	A	691	660	0.91
25	A	564	539	4.31
26	A	493	471	5.00
27	A	450	429	4.88
28	A	432	412	4.22
29	A	195	186	2.29
30	A	70	66	11.97

Atom	x (Å)	y (Å)	z (Å)
C1	-1.172	-0.085	-0.012
C2	-0.511	1.270	-0.204
H3	-1.110	2.044	0.278
H4	-0.516	1.471	-1.281
C5	0.916	1.183	0.303
H6	0.967	1.314	1.386
H7	1.582	1.908	-0.162
C8	-0.143	-1.201	0.161
S9	1.498	-0.494	-0.148
H10	-0.356	-2.010	-0.537
O11	-2.355	-0.279	0.003
H12	-0.229	-1.600	1.175

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5190	2.1490	2.1117	2.4629	2.9127	3.4023	1.5281	2.7046	2.1562	1.1991	2.1434
C2	1.5190		1.0911	1.0955	1.5174	2.1714	2.1888	2.5245	2.6741	3.3004	2.4169	3.1963
H3	2.1490	1.0911		1.7641	2.2017	2.4647	2.7314	3.3879	3.6638	4.2033	2.6499	3.8545
H4	2.1117	1.0955	1.7641		2.1551	3.0557	2.4181	3.0587	3.0333	3.5631	2.8447	3.9425
C5	2.4629	1.5174	2.2017	2.1551		1.0917	1.0885	2.6123	1.8312	3.5383	3.5956	3.1329
H6	2.9127	2.1714	2.4647	3.0557	1.0917		1.7681	3.0092	2.4292	4.0613	3.9350	3.1564
H7	3.4023	2.1888	2.7314	2.4181	1.0885	1.7681		3.5695	2.4027	4.3869	4.5067	4.1676
C8	1.5281	2.5245	3.3879	3.0587	2.6123	3.0092	3.5695		1.8133	1.0895	2.4017	1.0934
S9	2.7046	2.6741	3.6638	3.0333	1.8312	2.4292	2.4027	1.8133		2.4266	3.8621	2.4407
H10	2.1562	3.3004	4.2033	3.5631	3.5383	4.0613	4.3869	1.0895	2.4266		2.6990	1.7651
O11	1.1991	2.4169	2.6499	2.8447	3.5956	3.9350	4.5067	2.4017	3.8621	2.6990		2.7636
H12	2.1434	3.1963	3.8545	3.9425	3.1329	3.1564	4.1676	1.0934	2.4407	1.7651	2.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.754	C1	C2	H4	106.611
C1	C2	C5	108.409	C1	C8	S9	107.775
C1	C8	H10	109.790	C1	C8	H12	108.559
C2	C1	C8	111.885	C2	C1	O11	125.126
C2	C5	H6	111.625	C2	C5	H7	113.246
C2	C5	S9	105.606	H3	C2	H4	107.564
H3	C2	C5	114.152	H4	C2	C5	110.090
C5	S9	C8	91.578	H6	C5	H7	108.389
H6	C5	S9	109.826	H7	C5	S9	108.043
C8	C1	O11	122.988	S9	C8	H10	110.961
S9	C8	H12	111.806	H10	C8	H12	107.918

All results from a given calculation for C₄H₆OS (Dihydro-3-(2H)-thiophenone)

using model chemistry: mPW1PW91/6-311G*

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	C	0.345
2	C	-0.527
3	H	0.262
4	H	0.273
5	C	-0.614
6	H	0.264
7	H	0.269
8	C	-0.673
9	S	0.128
10	H	0.285
11	O	-0.294
12	H	0.280

	x	y	z	Total
	1.028	1.336	0.418	1.736
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	184.614
(<r²>)^1/2	13.587

All results from a given calculation for C4H6OS (Dihydro-3-(2H)-thiophenone)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₆OS (Dihydro-3-(2H)-thiophenone)