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	hartrees
Energy at 0K	-552.291111
Energy at 298.15K	-552.295582
HF Energy	-551.378855
Nuclear repulsion energy	203.815132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3309	3141	2.08
2	A₁	3275	3110	0.89
3	A₁	1464	1390	6.46
4	A₁	1401	1330	1.07
5	A₁	1110	1054	2.41
6	A₁	1082	1027	4.42
7	A₁	882	837	20.71
8	A₁	622	590	0.02
9	A₂	935	888	0.00
10	A₂	699	663	0.00
11	A₂	589	559	0.00
12	B₁	886	841	0.00
13	B₁	750	712	126.96
14	B₁	472	448	1.42
15	B₂	3305	3138	0.17
16	B₂	3259	3094	2.60
17	B₂	1534	1457	0.00
18	B₂	1287	1222	10.75
19	B₂	1108	1052	4.07
20	B₂	900	855	0.75
21	B₂	778	739	0.36

Atom	y (Å)	z (Å)
S1	0.000	1.191
C2	1.227	-0.006
C3	-1.227	-0.006
C4	0.708	-1.269
C5	-0.708	-1.269
H6	2.258	0.285
H7	-2.258	0.285
H8	1.308	-2.160
H9	-1.308	-2.160

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7140	1.7140	2.5593	2.5593	2.4331	2.4331	3.5967	3.5967
C2	1.7140		2.4534	1.3646	2.3103	1.0717	3.4970	2.1550	3.3258
C3	1.7140	2.4534		2.3103	1.3646	3.4970	1.0717	3.3258	2.1550
C4	2.5593	1.3646	2.3103		1.4165	2.1944	3.3485	1.0741	2.2042
C5	2.5593	2.3103	1.3646	1.4165		3.3485	2.1944	2.2042	1.0741
H6	2.4331	1.0717	3.4970	2.1944	3.3485		4.5163	2.6229	4.3234
H7	2.4331	3.4970	1.0717	3.3485	2.1944	4.5163		4.3234	2.6229
H8	3.5967	2.1550	3.3258	1.0741	2.2042	2.6229	4.3234		2.6155
H9	3.5967	3.3258	2.1550	2.2042	1.0741	4.3234	2.6229	2.6155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.969	S1	C2	H6	119.935
S1	C3	C5	111.969	S1	C3	H7	119.935
C2	S1	C3	91.402	C2	C4	C5	112.330
C2	C4	H8	123.741	C3	C5	C4	112.330
C3	C5	H9	123.741	C4	C2	H6	128.096
C4	C5	H9	123.929	C5	C3	H7	128.096
C5	C4	H8	123.929

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)