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	hartrees
Energy at 0K	-554.160485
Energy at 298.15K	-554.167244
Nuclear repulsion energy	216.350674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3081	16.60
2	A₁	3062	2924	0.24
3	A₁	1741	1662	6.98
4	A₁	1493	1426	6.88
5	A₁	1300	1241	0.34
6	A₁	1142	1091	0.46
7	A₁	978	934	0.04
8	A₁	728	695	2.81
9	A₁	516	493	0.02
10	A₂	3103	2963	0.00
11	A₂	1151	1099	0.00
12	A₂	976	932	0.00
13	A₂	953	910	0.00
14	A₂	375	358	0.00
15	B₁	3105	2965	19.90
16	B₁	1135	1084	9.96
17	B₁	908	867	0.16
18	B₁	684	653	42.71
19	B₁	92	87	4.85
20	B₂	3203	3058	2.88
21	B₂	3063	2924	65.12
22	B₂	1489	1422	0.03
23	B₂	1367	1305	1.56
24	B₂	1259	1202	7.20
25	B₂	987	942	8.05
26	B₂	822	785	0.56
27	B₂	652	623	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.244
C2	0.000	1.343	0.001
C3	0.000	-1.343	0.001
C4	0.000	0.664	-1.331
C5	0.000	-0.664	-1.331
H6	-0.883	1.976	0.134
H7	0.883	1.976	0.134
H8	0.883	-1.976	0.134
H9	-0.883	-1.976	0.134
H10	0.000	1.260	-2.238
H11	0.000	-1.260	-2.238

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8300	1.8300	2.6596	2.6596	2.4323	2.4323	2.4323	2.4323	3.7034	3.7034
C2	1.8300		2.6855	1.4948	2.4087	1.0945	1.0945	3.4364	3.4364	2.2404	3.4335
C3	1.8300	2.6855		2.4087	1.4948	3.4364	3.4364	1.0945	1.0945	3.4335	2.2404
C4	2.6596	1.4948	2.4087		1.3284	2.1553	2.1553	3.1455	3.1455	1.0854	2.1276
C5	2.6596	2.4087	1.4948	1.3284		3.1455	3.1455	2.1553	2.1553	2.1276	1.0854
H6	2.4323	1.0945	3.4364	2.1553	3.1455		1.7659	4.3280	3.9513	2.6300	4.1082
H7	2.4323	1.0945	3.4364	2.1553	3.1455	1.7659		3.9513	4.3280	2.6300	4.1082
H8	2.4323	3.4364	1.0945	3.1455	2.1553	4.3280	3.9513		1.7659	4.1082	2.6300
H9	2.4323	3.4364	1.0945	3.1455	2.1553	3.9513	4.3280	1.7659		4.1082	2.6300
H10	3.7034	2.2404	3.4335	1.0854	2.1276	2.6300	2.6300	4.1082	4.1082		2.5208
H11	3.7034	3.4335	2.2404	2.1276	1.0854	4.1082	4.1082	2.6300	2.6300	2.5208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.804	S1	C2	H6	109.984
S1	C2	H7	109.984	S1	C3	C5	105.804
S1	C3	H8	109.984	S1	C3	H9	109.984
C2	S1	C3	94.398	C2	C4	C5	116.997
C2	C4	H10	119.686	C3	C5	C4	116.997
C3	C5	H11	119.686	C4	C2	H6	111.762
C4	C2	H7	111.762	C4	C5	H11	123.317
C5	C3	H8	111.762	C5	C3	H9	111.762
C5	C4	H10	123.317	H6	C2	H7	107.556
H8	C3	H9	107.556

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

using model chemistry: B1B95/6-31G**

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	S	0.101
2	C	-0.419
3	C	-0.419
4	C	-0.079
5	C	-0.079
6	H	0.163
7	H	0.163
8	H	0.163
9	H	0.163
10	H	0.123
11	H	0.123

<r²>	127.835
(<r²>)^1/2	11.306

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

using model chemistry: B1B95/6-31G**

States and conformations

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