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	hartrees
Energy at 0K	-548.591692
Energy at 298.15K	-548.596462
Nuclear repulsion energy	203.385312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3443	3107	3.72
2	A₁	3411	3079	1.59
3	A₁	1554	1403	18.14
4	A₁	1530	1381	2.47
5	A₁	1238	1117	6.26
6	A₁	1088	982	0.88
7	A₁	888	802	39.34
8	A₁	681	614	2.32
9	A₂	1121	1012	0.00
10	A₂	860	777	0.00
11	A₂	645	582	0.00
12	B₁	1090	984	2.35
13	B₁	848	765	178.41
14	B₁	505	455	0.31
15	B₂	3437	3102	0.67
16	B₂	3398	3067	4.71
17	B₂	1707	1540	1.34
18	B₂	1438	1298	6.80
19	B₂	1233	1113	5.38
20	B₂	976	881	1.38
21	B₂	812	733	0.12

Atom	y (Å)	z (Å)
S1	0.000	1.190
C2	1.232	-0.013
C3	-1.232	-0.013
C4	0.719	-1.259
C5	-0.719	-1.259
H6	2.264	0.258
H7	-2.264	0.258
H8	1.312	-2.148
H9	-1.312	-2.148

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7223	1.7223	2.5529	2.5529	2.4490	2.4490	3.5873	3.5873
C2	1.7223		2.4644	1.3477	2.3152	1.0671	3.5071	2.1369	3.3216
C3	1.7223	2.4644		2.3152	1.3477	3.5071	1.0671	3.3216	2.1369
C4	2.5529	1.3477	2.3152		1.4380	2.1654	3.3469	1.0688	2.2172
C5	2.5529	2.3152	1.3477	1.4380		3.3469	2.1654	2.2172	1.0688
H6	2.4490	1.0671	3.5071	2.1654	3.3469		4.5288	2.5877	4.3105
H7	2.4490	3.5071	1.0671	3.3469	2.1654	4.5288		4.3105	2.5877
H8	3.5873	2.1369	3.3216	1.0688	2.2172	2.5877	4.3105		2.6240
H9	3.5873	3.3216	2.1369	2.2172	1.0688	4.3105	2.5877	2.6240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.940	S1	C2	H6	120.987
S1	C3	C5	111.940	S1	C3	H7	120.987
C2	S1	C3	91.358	C2	C4	C5	112.381
C2	C4	H8	123.922	C3	C5	C4	112.381
C3	C5	H9	123.922	C4	C2	H6	127.073
C4	C5	H9	123.697	C5	C3	H7	127.073
C5	C4	H8	123.697

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: HF/3-21G*

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	CHELPG
1	S	0.412	0.035
2	C	-0.474	-0.259
3	C	-0.474	-0.259
4	C	-0.246	-0.097
5	C	-0.246	-0.097
6	H	0.266	0.213
7	H	0.266	0.213
8	H	0.248	0.126
9	H	0.248	0.126

<r²>	111.594
(<r²>)^1/2	10.564

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)