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	hartrees
Energy at 0K	-629.035054
Energy at 298.15K	-629.042492
HF Energy	-628.764655
Nuclear repulsion energy	287.999383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3019	6.28
2	A	3171	3010	1.05
3	A	3156	2996	8.20
4	A	3111	2953	23.71
5	A	3101	2943	13.45
6	A	3088	2932	4.61
7	A	1818	1726	172.34
8	A	1540	1462	2.10
9	A	1497	1421	5.13
10	A	1495	1419	11.00
11	A	1339	1271	5.11
12	A	1334	1266	18.64
13	A	1262	1198	20.32
14	A	1248	1184	7.93
15	A	1191	1131	2.94
16	A	1165	1106	55.89
17	A	1125	1068	4.05
18	A	1017	966	6.61
19	A	1007	956	1.75
20	A	898	853	6.96
21	A	854	810	1.19
22	A	796	756	0.77
23	A	740	702	6.09
24	A	692	657	1.00
25	A	566	537	3.80
26	A	489	464	4.61
27	A	447	424	2.65
28	A	432	410	6.01
29	A	191	182	2.30
30	A	67	63	11.46

Atom	x (Å)	y (Å)	z (Å)
C1	-1.156	-0.079	-0.022
C2	-0.514	1.253	-0.270
H3	-1.096	2.072	0.156
H4	-0.431	1.391	-1.353
C5	0.897	1.168	0.343
H6	0.820	1.207	1.434
H7	1.565	1.967	0.017
C8	-0.157	-1.198	0.127
S9	1.515	-0.479	-0.139
H10	-0.352	-1.979	-0.610
O11	-2.366	-0.276	0.048
H12	-0.242	-1.642	1.123

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.4993	2.1595	2.1122	2.4298	2.7711	3.4047	1.5067	2.7036	2.1448	1.2277	2.1419
C2	1.4993		1.0916	1.0958	1.5403	2.1641	2.2167	2.5077	2.6711	3.2535	2.4222	3.2237
H3	2.1595	1.0916		1.7845	2.1963	2.4599	2.6667	3.4019	3.6628	4.1893	2.6715	3.9316
H4	2.1122	1.0958	1.7845		2.1657	3.0607	2.4886	2.9948	2.9602	3.4521	2.9133	3.9204
C5	2.4298	1.5403	2.1963	2.1657		1.0947	1.0909	2.5993	1.8246	3.5177	3.5803	3.1312
H6	2.7711	2.1641	2.4599	3.0607	1.0947		1.7719	2.9066	2.4089	3.9630	3.7776	3.0566
H7	3.4047	2.2167	2.6667	2.4886	1.0909	1.7719		3.6047	2.4518	4.4317	4.5257	4.1849
C8	1.5067	2.5077	3.4019	2.9948	2.5993	2.9066	3.6047		1.8397	1.0915	2.3944	1.0943
S9	2.7036	2.6711	3.6628	2.9602	1.8246	2.4089	2.4518	1.8397		2.4412	3.8909	2.4562
H10	2.1448	3.2535	4.1893	3.4521	3.5177	3.9630	4.4317	1.0915	2.4412		2.7179	1.7693
O11	1.2277	2.4222	2.6715	2.9133	3.5803	3.7776	4.5257	2.3944	3.8909	2.7179		2.7444
H12	2.1419	3.2237	3.9316	3.9204	3.1312	3.0566	4.1849	1.0943	2.4562	1.7693	2.7444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	111.960	C1	C2	H4	107.954
C1	C2	C5	106.137	C1	C8	S9	107.371
C1	C8	H10	110.256	C1	C8	H12	109.859
C2	C1	C8	113.073	C2	C1	O11	125.010
C2	C5	H6	109.254	C2	C5	H7	113.707
C2	C5	S9	104.772	H3	C2	H4	109.337
H3	C2	C5	111.999	H4	C2	C5	109.320
C5	S9	C8	90.366	H6	C5	H7	108.332
H6	C5	S9	108.616	H7	C5	S9	112.020
C8	C1	O11	121.915	S9	C8	H10	110.150
S9	C8	H12	111.126	H10	C8	H12	108.087

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

using model chemistry: B2PLYP/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	C	0.484
2	C	-0.376
3	H	0.199
4	H	0.206
5	C	-0.459
6	H	0.193
7	H	0.199
8	C	-0.528
9	S	0.115
10	H	0.221
11	O	-0.470
12	H	0.216

	x	y	z
x	9.606	0.121	-0.217
y	0.121	8.804	0.046
z	-0.217	0.046	6.256

<r²>	186.428
(<r²>)^1/2	13.654

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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