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	hartrees
Energy at 0K	-552.969746
Energy at 298.15K	-552.974148
Nuclear repulsion energy	202.689039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3134	1.64
2	A₁	3266	3097	4.64
3	A₁	1494	1417	12.15
4	A₁	1428	1354	0.13
5	A₁	1123	1065	5.00
6	A₁	1077	1021	1.88
7	A₁	865	820	25.50
8	A₁	622	590	0.15
9	A₂	928	880	0.00
10	A₂	694	658	0.00
11	A₂	580	550	0.00
12	B₁	888	842	0.83
13	B₁	737	699	122.71
14	B₁	461	437	0.95
15	B₂	3303	3132	0.18
16	B₂	3252	3084	4.72
17	B₂	1599	1517	0.05
18	B₂	1297	1230	10.11
19	B₂	1126	1068	4.43
20	B₂	895	848	1.32
21	B₂	769	729	0.09

Atom	y (Å)	z (Å)
S1	0.000	1.191
C2	1.236	-0.007
C3	-1.236	-0.007
C4	0.712	-1.268
C5	-0.712	-1.268
H6	2.276	0.286
H7	-2.276	0.286
H8	1.318	-2.165
H9	-1.318	-2.165

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7219	1.7219	2.5597	2.5597	2.4494	2.4494	3.6061	3.6061
C2	1.7219		2.4727	1.3648	2.3205	1.0805	3.5248	2.1595	3.3442
C3	1.7219	2.4727		2.3205	1.3648	3.5248	1.0805	3.3442	2.1595
C4	2.5597	1.3648	2.3205		1.4244	2.2048	3.3683	1.0833	2.2202
C5	2.5597	2.3205	1.3648	1.4244		3.3683	2.2048	2.2202	1.0833
H6	2.4494	1.0805	3.5248	2.2048	3.3683		4.5523	2.6322	4.3511
H7	2.4494	3.5248	1.0805	3.3683	2.2048	4.5523		4.3511	2.6322
H8	3.6061	2.1595	3.3442	1.0833	2.2202	2.6322	4.3511		2.6369
H9	3.6061	3.3442	2.1595	2.2202	1.0833	4.3511	2.6322	2.6369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.525	S1	C2	H6	120.111
S1	C3	C5	111.525	S1	C3	H7	120.111
C2	S1	C3	91.780	C2	C4	C5	112.585
C2	C4	H8	123.385	C3	C5	C4	112.585
C3	C5	H9	123.385	C4	C2	H6	128.364
C4	C5	H9	124.031	C5	C3	H7	128.364
C5	C4	H8	124.031

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: mPW1PW91/6-31G*

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	0.297
2	C	-0.404
3	C	-0.404
4	C	-0.134
5	C	-0.134
6	H	0.210
7	H	0.210
8	H	0.179
9	H	0.179

<r²>	111.461
(<r²>)^1/2	10.558

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)