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	hartrees
Energy at 0K	-554.219686
Energy at 298.15K	-554.226429
Nuclear repulsion energy	214.636690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3085	18.24
2	A₁	3044	2935	0.19
3	A₁	1707	1646	11.58
4	A₁	1494	1440	7.46
5	A₁	1295	1248	1.23
6	A₁	1145	1104	0.22
7	A₁	957	923	0.10
8	A₁	705	680	2.85
9	A₁	513	495	0.01
10	A₂	3079	2969	0.00
11	A₂	1145	1104	0.00
12	A₂	973	938	0.00
13	A₂	948	914	0.00
14	A₂	377	364	0.00
15	B₁	3080	2970	14.72
16	B₁	1131	1090	12.85
17	B₁	907	874	0.79
18	B₁	681	657	54.65
19	B₁	98	94	5.27
20	B₂	3177	3064	4.14
21	B₂	3045	2936	68.96
22	B₂	1489	1436	0.03
23	B₂	1365	1316	2.53
24	B₂	1259	1214	7.82
25	B₂	972	937	8.96
26	B₂	820	791	0.65
27	B₂	631	608	0.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.259
C2	0.000	1.355	-0.004
C3	0.000	-1.355	-0.004
C4	0.000	0.667	-1.342
C5	0.000	-0.667	-1.342
H6	-0.885	1.987	0.130
H7	0.885	1.987	0.130
H8	0.885	-1.987	0.130
H9	-0.885	-1.987	0.130
H10	0.000	1.262	-2.252
H11	0.000	-1.262	-2.252

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8524	1.8524	2.6852	2.6852	2.4510	2.4510	2.4510	2.4510	3.7311	3.7311
C2	1.8524		2.7102	1.5044	2.4248	1.0959	1.0959	3.4600	3.4600	2.2501	3.4501
C3	1.8524	2.7102		2.4248	1.5044	3.4600	3.4600	1.0959	1.0959	3.4501	2.2501
C4	2.6852	1.5044	2.4248		1.3345	2.1660	2.1660	3.1615	3.1615	1.0873	2.1331
C5	2.6852	2.4248	1.5044	1.3345		3.1615	3.1615	2.1660	2.1660	2.1331	1.0873
H6	2.4510	1.0959	3.4600	2.1660	3.1615		1.7707	4.3507	3.9740	2.6426	4.1247
H7	2.4510	1.0959	3.4600	2.1660	3.1615	1.7707		3.9740	4.3507	2.6426	4.1247
H8	2.4510	3.4600	1.0959	3.1615	2.1660	4.3507	3.9740		1.7707	4.1247	2.6426
H9	2.4510	3.4600	1.0959	3.1615	2.1660	3.9740	4.3507	1.7707		4.1247	2.6426
H10	3.7311	2.2501	3.4501	1.0873	2.1331	2.6426	2.6426	4.1247	4.1247		2.5238
H11	3.7311	3.4501	2.2501	2.1331	1.0873	4.1247	4.1247	2.6426	2.6426	2.5238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.778	S1	C2	H6	109.788
S1	C2	H7	109.788	S1	C3	C5	105.778
S1	C3	H8	109.788	S1	C3	H9	109.788
C2	S1	C3	94.027	C2	C4	C5	117.209
C2	C4	H10	119.633	C3	C5	C4	117.209
C3	C5	H11	119.633	C4	C2	H6	111.853
C4	C2	H7	111.853	C4	C5	H11	123.158
C5	C3	H8	111.853	C5	C3	H9	111.853
C5	C4	H10	123.158	H6	C2	H7	107.773
H8	C3	H9	107.773

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	S	0.016	-0.345
2	C	-0.515	0.197
3	C	-0.515	0.197
4	C	0.005	-0.243
5	C	0.005	-0.243
6	H	0.182	0.037
7	H	0.182	0.039
8	H	0.182	0.039
9	H	0.182	0.037
10	H	0.137	0.142
11	H	0.137	0.142

	x	y	z	Total
	0.000	0.000	-1.942	1.942
CHELPG
AIM
ESP	0.014	0.000	-1.950	1.950

	x	y	z
x	9.669	0.002	-0.005
y	0.002	11.012	-0.009
z	-0.005	-0.009	7.122

<r²>	130.296
(<r²>)^1/2	11.415

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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