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	hartrees
Energy at 0K	-553.368636
Energy at 298.15K	-553.375620
HF Energy	-552.500951
Nuclear repulsion energy	217.590039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3085	8.10
2	A	3231	3060	0.56
3	A	3184	3015	9.75
4	A	3139	2973	19.89
5	A	3102	2938	20.58
6	A	3055	2894	33.06
7	A	1621	1535	8.98
8	A	1521	1441	2.03
9	A	1504	1424	4.34
10	A	1364	1292	2.01
11	A	1360	1288	5.16
12	A	1309	1240	20.21
13	A	1227	1162	2.60
14	A	1180	1117	0.26
15	A	1132	1072	1.85
16	A	1046	991	6.90
17	A	1031	976	3.73
18	A	950	900	2.99
19	A	900	852	0.36
20	A	884	838	2.54
21	A	815	772	24.79
22	A	711	674	3.42
23	A	686	650	23.32
24	A	650	616	45.07
25	A	506	479	1.20
26	A	412	390	2.60
27	A	206	195	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.063	-1.240	0.249
H2	-0.085	-1.416	1.328
H3	0.146	-2.175	-0.271
C4	-1.366	-0.580	-0.207
H5	-2.225	-1.010	0.317
H6	-1.517	-0.736	-1.284
C7	0.105	1.272	0.091
H8	0.473	2.286	0.198
C9	-1.183	0.891	0.067
H10	-2.011	1.588	0.144
S11	1.267	-0.037	-0.102

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0931	1.0907	1.5294	2.1747	2.1719	2.5218	3.5662	2.4143	3.4355	1.8271
H2	1.0931		1.7850	2.1661	2.4009	3.0549	2.9646	3.9104	2.8495	3.7599	2.4030
H3	1.0907	1.7850		2.1981	2.7057	2.4207	3.4660	4.4974	3.3591	4.3574	2.4200
C4	1.5294	2.1661	2.1981		1.0935	1.0991	2.3836	3.4292	1.5081	2.2896	2.6900
H5	2.1747	2.4009	2.7057	1.0935		1.7715	3.2686	4.2607	2.1825	2.6129	3.6486
H6	2.1719	3.0549	2.4207	1.0991	1.7715		2.9242	3.9097	2.1412	2.7723	3.1035
C7	2.5218	2.9646	3.4660	2.3836	3.2686	2.9242		1.0841	1.3430	2.1402	1.7609
H8	3.5662	3.9104	4.4974	3.4292	4.2607	3.9097	1.0841		2.1687	2.5807	2.4731
C9	2.4143	2.8495	3.3591	1.5081	2.1825	2.1412	1.3430	2.1687		1.0850	2.6253
H10	3.4355	3.7599	4.3574	2.2896	2.6129	2.7723	2.1402	2.5807	1.0850		3.6671
S11	1.8271	2.4030	2.4200	2.6900	3.6486	3.1035	1.7609	2.4731	2.6253	3.6671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.918	C1	C4	H6	110.363
C1	C4	C9	105.273	C1	S11	C7	89.296
H2	C1	H3	109.648	H2	C1	C4	110.264
H2	C1	S11	108.108	H3	C1	C4	112.986
H3	C1	S11	109.475	C4	C1	S11	106.198
C4	C9	C7	113.315	C4	C9	H10	123.172
H5	C4	H6	107.789	H5	C4	C9	113.077
H6	C4	C9	109.422	C7	C9	H10	123.282
H8	C7	C9	126.316	H8	C7	S11	118.817
C9	C7	S11	114.857

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H6S (Thiophene, 2,3-dihydro-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)