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	hartrees
Energy at 0K	-552.936132
Energy at 298.15K	-552.940514
Nuclear repulsion energy	201.880751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3151	1.40
2	A₁	3231	3117	2.88
3	A₁	1467	1415	10.08
4	A₁	1391	1342	0.37
5	A₁	1088	1050	2.95
6	A₁	1059	1021	2.89
7	A₁	850	820	23.22
8	A₁	613	591	0.09
9	A₂	903	871	0.00
10	A₂	683	659	0.00
11	A₂	574	553	0.00
12	B₁	867	837	0.00
13	B₁	720	694	131.47
14	B₁	456	440	0.60
15	B₂	3264	3148	0.00
16	B₂	3218	3104	3.24
17	B₂	1559	1504	0.24
18	B₂	1261	1216	10.19
19	B₂	1092	1053	3.97
20	B₂	875	844	1.21
21	B₂	758	731	0.31

Atom	y (Å)	z (Å)
S1	0.000	1.196
C2	1.241	-0.008
C3	-1.241	-0.008
C4	0.713	-1.273
C5	-0.713	-1.273
H6	2.286	0.291
H7	-2.286	0.291
H8	1.323	-2.175
H9	-1.323	-2.175

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7293	1.7293	2.5701	2.5701	2.4587	2.4587	3.6219	3.6219
C2	1.7293		2.4820	1.3705	2.3279	1.0868	3.5395	2.1688	3.3575
C3	1.7293	2.4820		2.3279	1.3705	3.5395	1.0868	3.3575	2.1688
C4	2.5701	1.3705	2.3279		1.4267	2.2176	3.3823	1.0892	2.2277
C5	2.5701	2.3279	1.3705	1.4267		3.3823	2.2176	2.2277	1.0892
H6	2.4587	1.0868	3.5395	2.2176	3.3823		4.5717	2.6472	4.3712
H7	2.4587	3.5395	1.0868	3.3823	2.2176	4.5717		4.3712	2.6472
H8	3.6219	2.1688	3.3575	1.0892	2.2277	2.6472	4.3712		2.6467
H9	3.6219	3.3575	2.1688	2.2277	1.0892	4.3712	2.6472	2.6467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.495	S1	C2	H6	119.900
S1	C3	C5	111.495	S1	C3	H7	119.900
C2	S1	C3	91.719	C2	C4	C5	112.646
C2	C4	H8	123.295	C3	C5	C4	112.646
C3	C5	H9	123.295	C4	C2	H6	128.605
C4	C5	H9	124.060	C5	C3	H7	128.605
C5	C4	H8	124.060

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.432
2	C	-0.046
3	C	-0.046
4	C	0.703
5	C	0.703
6	H	-0.458
7	H	-0.458
8	H	-0.415
9	H	-0.415

<r²>	112.693
(<r²>)^1/2	10.616

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)