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	hartrees
Energy at 0K	-549.873640
Energy at 298.15K	-549.878079
HF Energy	-549.873640
Nuclear repulsion energy	199.090343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3324	3202	1.45
2	A₁	3268	3148	0.45
3	A₁	1494	1439	17.92
4	A₁	1406	1354	0.24
5	A₁	1147	1105	3.54
6	A₁	1049	1010	2.40
7	A₁	804	775	29.19
8	A₁	615	592	2.04
9	A₂	978	942	0.00
10	A₂	750	722	0.00
11	A₂	595	573	0.00
12	B₁	948	913	3.12
13	B₁	759	732	180.52
14	B₁	451	434	0.16
15	B₂	3319	3197	1.03
16	B₂	3253	3134	2.61
17	B₂	1599	1540	0.37
18	B₂	1309	1261	15.03
19	B₂	1142	1100	5.01
20	B₂	890	857	0.17
21	B₂	706	680	0.01

Atom	y (Å)	z (Å)
S1	0.000	1.232
C2	1.263	-0.038
C3	-1.263	-0.038
C4	0.718	-1.281
C5	-0.718	-1.281
H6	2.304	0.241
H7	-2.304	0.241
H8	1.312	-2.185
H9	-1.312	-2.185

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7915	1.7915	2.6143	2.6143	2.5079	2.5079	3.6607	3.6607
C2	1.7915		2.5263	1.3574	2.3392	1.0775	3.5778	2.1476	3.3530
C3	1.7915	2.5263		2.3392	1.3574	3.5778	1.0775	3.3530	2.1476
C4	2.6143	1.3574	2.3392		1.4367	2.1981	3.3840	1.0815	2.2227
C5	2.6143	2.3392	1.3574	1.4367		3.3840	2.1981	2.2227	1.0815
H6	2.5079	1.0775	3.5778	2.1981	3.3840		4.6075	2.6211	4.3546
H7	2.5079	3.5778	1.0775	3.3840	2.1981	4.6075		4.3546	2.6211
H8	3.6607	2.1476	3.3530	1.0815	2.2227	2.6211	4.3546		2.6246
H9	3.6607	3.3530	2.1476	2.2227	1.0815	4.3546	2.6211	2.6246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.501	S1	C2	H6	119.813
S1	C3	C5	111.501	S1	C3	H7	119.813
C2	S1	C3	89.673	C2	C4	C5	113.663
C2	C4	H8	123.025	C3	C5	C4	113.663
C3	C5	H9	123.025	C4	C2	H6	128.686
C4	C5	H9	123.312	C5	C3	H7	128.686
C5	C4	H8	123.312

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: HSEh1PBE/3-21G

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	0.563
2	C	-0.596
3	C	-0.596
4	C	-0.177
5	C	-0.177
6	H	0.260
7	H	0.260
8	H	0.232
9	H	0.232

<r²>	115.214
(<r²>)^1/2	10.734

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)