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	hartrees
Energy at 0K	-553.012014
Energy at 298.15K	-553.016425
Nuclear repulsion energy	202.242048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3147	1.47
2	A₁	3250	3114	2.54
3	A₁	1478	1417	10.67
4	A₁	1401	1343	0.35
5	A₁	1094	1049	3.13
6	A₁	1065	1021	2.69
7	A₁	859	823	24.00
8	A₁	618	592	0.07
9	A₂	912	874	0.00
10	A₂	690	661	0.00
11	A₂	577	553	0.00
12	B₁	877	840	0.00
13	B₁	726	696	133.03
14	B₁	459	440	0.58
15	B₂	3282	3145	0.00
16	B₂	3236	3101	3.19
17	B₂	1573	1507	0.22
18	B₂	1270	1217	9.96
19	B₂	1098	1052	3.99
20	B₂	883	846	1.30
21	B₂	765	733	0.28

Atom	y (Å)	z (Å)
S1	0.000	1.194
C2	1.239	-0.007
C3	-1.239	-0.007
C4	0.713	-1.271
C5	-0.713	-1.271
H6	2.282	0.291
H7	-2.282	0.291
H8	1.322	-2.172
H9	-1.322	-2.172

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7255	1.7255	2.5652	2.5652	2.4544	2.4544	3.6156	3.6156
C2	1.7255		2.4775	1.3683	2.3244	1.0853	3.5336	2.1656	3.3526
C3	1.7255	2.4775		2.3244	1.3683	3.5336	1.0853	3.3526	2.1656
C4	2.5652	1.3683	2.3244		1.4251	2.2139	3.3773	1.0877	2.2251
C5	2.5652	2.3244	1.3683	1.4251		3.3773	2.2139	2.2251	1.0877
H6	2.4544	1.0853	3.5336	2.2139	3.3773		4.5645	2.6428	4.3649
H7	2.4544	3.5336	1.0853	3.3773	2.2139	4.5645		4.3649	2.6428
H8	3.6156	2.1656	3.3526	1.0877	2.2251	2.6428	4.3649		2.6439
H9	3.6156	3.3526	2.1656	2.2251	1.0877	4.3649	2.6428	2.6439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.502	S1	C2	H6	119.939
S1	C3	C5	111.502	S1	C3	H7	119.939
C2	S1	C3	91.764	C2	C4	C5	112.616
C2	C4	H8	123.310	C3	C5	C4	112.616
C3	C5	H9	123.310	C4	C2	H6	128.559
C4	C5	H9	124.075	C5	C3	H7	128.559
C5	C4	H8	124.075

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.463
2	C	-0.080
3	C	-0.080
4	C	0.674
5	C	0.674
6	H	-0.434
7	H	-0.434
8	H	-0.392
9	H	-0.392

<r²>	112.376
(<r²>)^1/2	10.601

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)