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	hartrees
Energy at 0K	-552.068869
Energy at 298.15K	-552.073225
Nuclear repulsion energy	201.847527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3122	2.21
2	A₁	3242	3093	4.04
3	A₁	1472	1405	17.53
4	A₁	1422	1357	0.01
5	A₁	1118	1067	4.79
6	A₁	1057	1008	0.88
7	A₁	856	817	28.87
8	A₁	622	593	0.19
9	A₂	872	832	0.00
10	A₂	684	653	0.00
11	A₂	535	510	0.00
12	B₁	870	830	0.22
13	B₁	718	685	133.61
14	B₁	443	422	0.77
15	B₂	3269	3119	1.48
16	B₂	3228	3080	4.36
17	B₂	1586	1513	0.00
18	B₂	1297	1238	9.11
19	B₂	1121	1069	3.14
20	B₂	894	853	1.11
21	B₂	766	731	0.12

Atom	y (Å)	z (Å)
S1	0.000	1.199
C2	1.237	-0.009
C3	-1.237	-0.009
C4	0.719	-1.275
C5	-0.719	-1.275
H6	2.278	0.285
H7	-2.278	0.285
H8	1.328	-2.172
H9	-1.328	-2.172

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7284	1.7284	2.5765	2.5765	2.4548	2.4548	3.6233	3.6233
C2	1.7284		2.4735	1.3686	2.3298	1.0820	3.5272	2.1657	3.3556
C3	1.7284	2.4735		2.3298	1.3686	3.5272	1.0820	3.3556	2.1657
C4	2.5765	1.3686	2.3298		1.4372	2.2060	3.3787	1.0844	2.2346
C5	2.5765	2.3298	1.3686	1.4372		3.3787	2.2060	2.2346	1.0844
H6	2.4548	1.0820	3.5272	2.2060	3.3787		4.5565	2.6345	4.3638
H7	2.4548	3.5272	1.0820	3.3787	2.2060	4.5565		4.3638	2.6345
H8	3.6233	2.1657	3.3556	1.0844	2.2346	2.6345	4.3638		2.6561
H9	3.6233	3.3556	2.1657	2.2346	1.0844	4.3638	2.6345	2.6561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	112.068	S1	C2	H6	119.957
S1	C3	C5	112.068	S1	C3	H7	119.957
C2	S1	C3	91.374	C2	C4	C5	112.244
C2	C4	H8	123.563	C3	C5	C4	112.244
C3	C5	H9	123.563	C4	C2	H6	127.975
C4	C5	H9	124.193	C5	C3	H7	127.975
C5	C4	H8	124.193

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: QCISD/6-311G**

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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All results from a given calculation for C4H4S (Thiophene)

using model chemistry: QCISD/6-311G**

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)