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	hartrees
Energy at 0K	-35.137717
Energy at 298.15K	-35.142036
Nuclear repulsion energy	75.589038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3134	1.61
2	A₁	3195	3097	11.85
3	A₁	1429	1385	10.00
4	A₁	1383	1341	0.84
5	A₁	1094	1061	4.40
6	A₁	1036	1004	2.42
7	A₁	828	803	24.34
8	A₁	604	586	0.20
9	A₂	924	896	0.00
10	A₂	678	658	0.00
11	A₂	567	550	0.00
12	B₁	874	847	0.03
13	B₁	725	703	145.05
14	B₁	442	429	1.06
15	B₂	3231	3132	4.18
16	B₂	3182	3084	6.75
17	B₂	1535	1488	0.12
18	B₂	1262	1223	12.39
19	B₂	1097	1064	4.24
20	B₂	869	842	1.43
21	B₂	740	718	0.20

Atom	y (Å)	z (Å)
S1	0.000	1.475
C2	1.252	0.253
C3	-1.252	0.253
C4	0.720	-1.016
C5	-0.720	-1.016
H6	2.297	0.546
H7	-2.297	0.546
H8	1.327	-1.919
H9	-1.327	-1.919

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7493	1.7493	2.5930	2.5930	2.4772	2.4772	3.6437	3.6437
C2	1.7493		2.5048	1.3767	2.3459	1.0844	3.5610	2.1735	3.3722
C3	1.7493	2.5048		2.3459	1.3767	3.5610	1.0844	3.3722	2.1735
C4	2.5930	1.3767	2.3459		1.4403	2.2195	3.3973	1.0875	2.2372
C5	2.5930	2.3459	1.3767	1.4403		3.3973	2.2195	2.2372	1.0875
H6	2.4772	1.0844	3.5610	2.2195	3.3973		4.5931	2.6488	4.3824
H7	2.4772	3.5610	1.0844	3.3973	2.2195	4.5931		4.3824	2.6488
H8	3.6437	2.1735	3.3722	1.0875	2.2372	2.6488	4.3824		2.6538
H9	3.6437	3.3722	2.1735	2.2372	1.0875	4.3824	2.6488	2.6538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.537	S1	C2	H6	120.065
S1	C3	C5	111.537	S1	C3	H7	120.065
C2	S1	C3	91.442	C2	C4	C5	112.742
C2	C4	H8	123.346	C3	C5	C4	112.742
C3	C5	H9	123.346	C4	C2	H6	128.398
C4	C5	H9	123.911	C5	C3	H7	128.398
C5	C4	H8	123.911

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: B3LYP/CEP-121G*

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	0.043
2	C	-0.277
3	C	-0.277
4	C	-0.170
5	C	-0.170
6	H	0.223
7	H	0.223
8	H	0.202
9	H	0.202

<r²>	82.234
(<r²>)^1/2	9.068

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)