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	hartrees
Energy at 0K	-34.093259
Energy at 298.15K	-34.097900
Nuclear repulsion energy	75.344916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3425	3126	4.36
2	A₁	3378	3083	7.48
3	A₁	1592	1453	25.65
4	A₁	1490	1359	0.00
5	A₁	1208	1102	3.84
6	A₁	1087	992	2.59
7	A₁	844	770	33.37
8	A₁	637	582	2.77
9	A₂	1075	981	0.00
10	A₂	816	744	0.00
11	A₂	609	555	0.00
12	B₁	1040	949	0.33
13	B₁	815	744	208.12
14	B₁	460	420	0.09
15	B₂	3420	3121	3.58
16	B₂	3361	3067	8.53
17	B₂	1694	1546	0.03
18	B₂	1386	1265	20.99
19	B₂	1208	1102	2.86
20	B₂	935	854	0.76
21	B₂	754	688	0.02

Atom	y (Å)	z (Å)
S1	0.000	1.503
C2	1.266	0.234
C3	-1.266	0.234
C4	0.729	-1.013
C5	-0.729	-1.013
H6	2.297	0.515
H7	-2.297	0.515
H8	1.318	-1.909
H9	-1.318	-1.909

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7924	1.7924	2.6190	2.6190	2.5007	2.5007	3.6578	3.6578
C2	1.7924		2.5312	1.3571	2.3518	1.0693	3.5739	2.1435	3.3565
C3	1.7924	2.5312		2.3518	1.3571	3.5739	1.0693	3.3565	2.1435
C4	2.6190	1.3571	2.3518		1.4575	2.1895	3.3898	1.0727	2.2344
C5	2.6190	2.3518	1.3571	1.4575		3.3898	2.1895	2.2344	1.0727
H6	2.5007	1.0693	3.5739	2.1895	3.3898		4.5945	2.6145	4.3527
H7	2.5007	3.5739	1.0693	3.3898	2.1895	4.5945		4.3527	2.6145
H8	3.6578	2.1435	3.3565	1.0727	2.2344	2.6145	4.3527		2.6357
H9	3.6578	3.3565	2.1435	2.2344	1.0727	4.3527	2.6145	2.6357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.780	S1	C2	H6	119.669
S1	C3	C5	111.780	S1	C3	H7	119.669
C2	S1	C3	89.837	C2	C4	C5	113.301
C2	C4	H8	123.390	C3	C5	C4	113.301
C3	C5	H9	123.390	C4	C2	H6	128.551
C4	C5	H9	123.309	C5	C3	H7	128.551
C5	C4	H8	123.309

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: HF/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	0.286
2	C	-0.526
3	C	-0.526
4	C	-0.041
5	C	-0.041
6	H	0.216
7	H	0.216
8	H	0.208
9	H	0.208

<r²>	83.545
(<r²>)^1/2	9.140

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)