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	hartrees
Energy at 0K	-553.001176
Energy at 298.15K	-553.005611
HF Energy	-553.001176
Nuclear repulsion energy	202.735724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3129	1.24
2	A₁	3240	3094	2.34
3	A₁	1476	1410	15.57
4	A₁	1414	1350	0.15
5	A₁	1112	1061	4.66
6	A₁	1061	1013	2.42
7	A₁	856	818	30.24
8	A₁	623	595	0.40
9	A₂	940	898	0.00
10	A₂	702	670	0.00
11	A₂	576	551	0.00
12	B₁	906	866	0.01
13	B₁	731	698	144.50
14	B₁	459	438	0.45
15	B₂	3273	3126	0.01
16	B₂	3227	3082	3.70
17	B₂	1590	1519	0.04
18	B₂	1288	1230	10.77
19	B₂	1115	1065	5.41
20	B₂	893	853	1.81
21	B₂	764	730	0.29

Atom	y (Å)	z (Å)
S1	0.000	1.196
C2	1.235	-0.014
C3	-1.235	-0.014
C4	0.714	-1.266
C5	-0.714	-1.266
H6	2.275	0.273
H7	-2.275	0.273
H8	1.315	-2.165
H9	-1.315	-2.165

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7288	1.7288	2.5641	2.5641	2.4551	2.4551	3.6093	3.6093
C2	1.7288		2.4693	1.3564	2.3166	1.0788	3.5210	2.1528	3.3357
C3	1.7288	2.4693		2.3166	1.3564	3.5210	1.0788	3.3357	2.1528
C4	2.5641	1.3564	2.3166		1.4283	2.1917	3.3618	1.0809	2.2189
C5	2.5641	2.3166	1.3564	1.4283		3.3618	2.1917	2.2189	1.0809
H6	2.4551	1.0788	3.5210	2.1917	3.3618		4.5494	2.6200	4.3389
H7	2.4551	3.5210	1.0788	3.3618	2.1917	4.5494		4.3389	2.6200
H8	3.6093	2.1528	3.3357	1.0809	2.2189	2.6200	4.3389		2.6292
H9	3.6093	3.3357	2.1528	2.2189	1.0809	4.3389	2.6200	2.6292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.858	S1	C2	H6	120.180
S1	C3	C5	111.858	S1	C3	H7	120.180
C2	S1	C3	91.152	C2	C4	C5	112.566
C2	C4	H8	123.690	C3	C5	C4	112.566
C3	C5	H9	123.690	C4	C2	H6	127.962
C4	C5	H9	123.745	C5	C3	H7	127.962
C5	C4	H8	123.745

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: wB97X-D/TZVP

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	0.139
2	C	-0.249
3	C	-0.249
4	C	-0.151
5	C	-0.151
6	H	0.185
7	H	0.185
8	H	0.145
9	H	0.145

<r²>	111.848
(<r²>)^1/2	10.576

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)