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	hartrees
Energy at 0K	-553.080012
Energy at 298.15K	-553.084384
HF Energy	-553.080012
Nuclear repulsion energy	201.891857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3142	1.23
2	A₁	3216	3104	3.47
3	A₁	1448	1398	11.50
4	A₁	1398	1349	0.44
5	A₁	1112	1073	4.13
6	A₁	1052	1016	2.94
7	A₁	832	803	26.47
8	A₁	613	592	0.50
9	A₂	914	882	0.00
10	A₂	689	665	0.00
11	A₂	568	548	0.00
12	B₁	881	851	0.33
13	B₁	722	697	137.63
14	B₁	454	438	0.82
15	B₂	3252	3139	0.02
16	B₂	3203	3092	3.77
17	B₂	1560	1506	0.10
18	B₂	1282	1237	12.02
19	B₂	1112	1074	4.98
20	B₂	877	847	1.34
21	B₂	741	715	0.33

Atom	y (Å)	z (Å)
S1	0.000	1.201
C2	1.242	-0.015
C3	-1.242	-0.015
C4	0.713	-1.271
C5	-0.713	-1.271
H6	2.280	0.275
H7	-2.280	0.275
H8	1.315	-2.169
H9	-1.315	-2.169

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7386	1.7386	2.5727	2.5727	2.4613	2.4613	3.6175	3.6175
C2	1.7386		2.4840	1.3623	2.3234	1.0780	3.5342	2.1548	3.3429
C3	1.7386	2.4840		2.3234	1.3623	3.5342	1.0780	3.3429	2.1548
C4	2.5727	1.3623	2.3234		1.4261	2.2011	3.3687	1.0811	2.2178
C5	2.5727	2.3234	1.3623	1.4261		3.3687	2.2011	2.2178	1.0811
H6	2.4613	1.0780	3.5342	2.2011	3.3687		4.5606	2.6275	4.3469
H7	2.4613	3.5342	1.0780	3.3687	2.2011	4.5606		4.3469	2.6275
H8	3.6175	2.1548	3.3429	1.0811	2.2178	2.6275	4.3469		2.6295
H9	3.6175	3.3429	2.1548	2.2178	1.0811	4.3469	2.6275	2.6295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.557	S1	C2	H6	119.988
S1	C3	C5	111.557	S1	C3	H7	119.988
C2	S1	C3	91.188	C2	C4	C5	112.849
C2	C4	H8	123.333	C3	C5	C4	112.849
C3	C5	H9	123.333	C4	C2	H6	128.455
C4	C5	H9	123.818	C5	C3	H7	128.455
C5	C4	H8	123.818

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B3LYP/TZVP

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	0.141
2	C	-0.230
3	C	-0.230
4	C	-0.140
5	C	-0.140
6	H	0.170
7	H	0.170
8	H	0.130
9	H	0.130

<r²>	112.840
(<r²>)^1/2	10.623

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)