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	hartrees
Energy at 0K	-551.984397
Energy at 298.15K
HF Energy	-551.296937
Nuclear repulsion energy	202.325764

Atom	y (Å)	z (Å)
S1	0.000	1.201
C2	1.234	-0.011
C3	-1.234	-0.011
C4	0.718	-1.275
C5	-0.718	-1.275
H6	2.270	0.277
H7	-2.270	0.277
H8	1.320	-2.169
H9	-1.320	-2.169

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7299	1.7299	2.5776	2.5776	2.4509	2.4509	3.6196	3.6196
C2	1.7299		2.4678	1.3644	2.3248	1.0757	3.5159	2.1596	3.3434
C3	1.7299	2.4678		2.3248	1.3644	3.5159	1.0757	3.3434	2.1596
C4	2.5776	1.3644	2.3248		1.4357	2.1948	3.3669	1.0785	2.2256
C5	2.5776	2.3248	1.3644	1.4357		3.3669	2.1948	2.2256	1.0785
H6	2.4509	1.0757	3.5159	2.1948	3.3669		4.5403	2.6246	4.3444
H7	2.4509	3.5159	1.0757	3.3669	2.1948	4.5403		4.3444	2.6246
H8	3.6196	2.1596	3.3434	1.0785	2.2256	2.6246	4.3444		2.6399
H9	3.6196	3.3434	2.1596	2.2256	1.0785	4.3444	2.6246	2.6399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	112.276	S1	C2	H6	119.936
S1	C3	C5	112.276	S1	C3	H7	119.936
C2	S1	C3	91.002	C2	C4	C5	112.223
C2	C4	H8	123.842	C3	C5	C4	112.223
C3	C5	H9	123.842	C4	C2	H6	127.788
C4	C5	H9	123.935	C5	C3	H7	127.788
C5	C4	H8	123.935

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)