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	hartrees
Energy at 0K	-554.199293
Energy at 298.15K	-554.206088
Nuclear repulsion energy	215.782771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3093	13.24
2	A₁	3057	2930	0.15
3	A₁	1741	1669	6.81
4	A₁	1463	1402	5.56
5	A₁	1287	1233	0.16
6	A₁	1131	1084	0.14
7	A₁	982	941	0.19
8	A₁	731	701	2.76
9	A₁	520	498	0.00
10	A₂	3100	2971	0.00
11	A₂	1140	1092	0.00
12	A₂	970	930	0.00
13	A₂	945	906	0.00
14	A₂	380	364	0.00
15	B₁	3102	2973	19.14
16	B₁	1124	1078	10.60
17	B₁	892	855	0.24
18	B₁	683	655	42.82
19	B₁	100	96	3.70
20	B₂	3203	3070	2.50
21	B₂	3058	2930	66.45
22	B₂	1458	1398	0.06
23	B₂	1362	1305	1.36
24	B₂	1240	1188	6.71
25	B₂	988	947	10.80
26	B₂	830	796	0.50
27	B₂	656	629	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.247
C2	0.000	1.345	-0.000
C3	0.000	-1.345	-0.000
C4	0.000	0.666	-1.333
C5	0.000	-0.666	-1.333
H6	-0.889	1.982	0.135
H7	0.889	1.982	0.135
H8	0.889	-1.982	0.135
H9	-0.889	-1.982	0.135
H10	0.000	1.263	-2.248
H11	0.000	-1.263	-2.248

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8346	1.8346	2.6649	2.6649	2.4407	2.4407	2.4407	2.4407	3.7160	3.7160
C2	1.8346		2.6902	1.4959	2.4126	1.1018	1.1018	3.4467	3.4467	2.2487	3.4427
C3	1.8346	2.6902		2.4126	1.4959	3.4467	3.4467	1.1018	1.1018	3.4427	2.2487
C4	2.6649	1.4959	2.4126		1.3319	2.1628	2.1628	3.1557	3.1557	1.0921	2.1347
C5	2.6649	2.4126	1.4959	1.3319		3.1557	3.1557	2.1628	2.1628	2.1347	1.0921
H6	2.4407	1.1018	3.4467	2.1628	3.1557		1.7772	4.3448	3.9647	2.6425	4.1229
H7	2.4407	1.1018	3.4467	2.1628	3.1557	1.7772		3.9647	4.3448	2.6425	4.1229
H8	2.4407	3.4467	1.1018	3.1557	2.1628	4.3448	3.9647		1.7772	4.1229	2.6425
H9	2.4407	3.4467	1.1018	3.1557	2.1628	3.9647	4.3448	1.7772		4.1229	2.6425
H10	3.7160	2.2487	3.4427	1.0921	2.1347	2.6425	2.6425	4.1229	4.1229		2.5260
H11	3.7160	3.4427	2.2487	2.1347	1.0921	4.1229	4.1229	2.6425	2.6425	2.5260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.843	S1	C2	H6	109.915
S1	C2	H7	109.915	S1	C3	C5	105.843
S1	C3	H8	109.915	S1	C3	H9	109.915
C2	S1	C3	94.309	C2	C4	C5	117.002
C2	C4	H10	119.855	C3	C5	C4	117.002
C3	C5	H11	119.855	C4	C2	H6	111.834
C4	C2	H7	111.834	C4	C5	H11	123.143
C5	C3	H8	111.834	C5	C3	H9	111.834
C5	C4	H10	123.143	H6	C2	H7	107.509
H8	C3	H9	107.509

All results from a given calculation for C₄H₆S (Thiophene, 2,5-dihydro-)

using model chemistry: mPW1PW91/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	S	-0.075
2	C	-0.099
3	C	-0.099
4	C	-0.052
5	C	-0.052
6	H	0.085
7	H	0.085
8	H	0.085
9	H	0.085
10	H	0.019
11	H	0.019

<r²>	128.505
(<r²>)^1/2	11.336

All results from a given calculation for C4H6S (Thiophene, 2,5-dihydro-)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,5-dihydro-)