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	hartrees
Energy at 0K	-34.082054
Energy at 298.15K	-34.086669
Nuclear repulsion energy	75.075882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3477	3134	7.66
2	A₁	3429	3091	8.91
3	A₁	1618	1458	24.78
4	A₁	1500	1352	0.01
5	A₁	1210	1091	3.83
6	A₁	1100	992	2.87
7	A₁	850	766	37.63
8	A₁	636	574	2.27
9	A₂	1074	968	0.00
10	A₂	832	750	0.00
11	A₂	605	545	0.00
12	B₁	1045	942	0.00
13	B₁	828	746	202.57
14	B₁	460	414	0.02
15	B₂	3471	3129	9.97
16	B₂	3410	3074	9.13
17	B₂	1716	1547	0.01
18	B₂	1388	1251	18.65
19	B₂	1213	1094	4.33
20	B₂	931	839	0.54
21	B₂	759	685	0.03

Atom	y (Å)	z (Å)
S1	0.000	1.504
C2	1.268	0.240
C3	-1.268	0.240
C4	0.731	-1.020
C5	-0.731	-1.020
H6	2.302	0.524
H7	-2.302	0.524
H8	1.325	-1.916
H9	-1.325	-1.916

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7906	1.7906	2.6282	2.6282	2.5020	2.5020	3.6683	3.6683
C2	1.7906		2.5360	1.3695	2.3632	1.0721	3.5811	2.1570	3.3724
C3	1.7906	2.5360		2.3632	1.3695	3.5811	1.0721	3.3724	2.1570
C4	2.6282	1.3695	2.3632		1.4626	2.2023	3.4035	1.0751	2.2432
C5	2.6282	2.3632	1.3695	1.4626		3.4035	2.2023	2.2432	1.0751
H6	2.5020	1.0721	3.5811	2.2023	3.4035		4.6037	2.6283	4.3713
H7	2.5020	3.5811	1.0721	3.4035	2.2023	4.6037		4.3713	2.6283
H8	3.6683	2.1570	3.3724	1.0751	2.2432	2.6283	4.3713		2.6501
H9	3.6683	3.3724	2.1570	2.2432	1.0751	4.3713	2.6283	2.6501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.848	S1	C2	H6	119.729
S1	C3	C5	111.848	S1	C3	H7	119.729
C2	S1	C3	90.163	C2	C4	C5	113.070
C2	C4	H8	123.406	C3	C5	C4	113.070
C3	C5	H9	123.406	C4	C2	H6	128.422
C4	C5	H9	123.524	C5	C3	H7	128.422
C5	C4	H8	123.524

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	S	0.191
2	C	-0.507
3	C	-0.507
4	C	-0.140
5	C	-0.140
6	H	0.282
7	H	0.282
8	H	0.270
9	H	0.270

<r²>	83.981
(<r²>)^1/2	9.164

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)