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	hartrees
Energy at 0K	-552.647337
Energy at 298.15K	-552.651588
Nuclear repulsion energy	200.667095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3174	1.45
2	A₁	3159	3141	3.03
3	A₁	1437	1428	7.71
4	A₁	1349	1341	0.17
5	A₁	1049	1043	2.89
6	A₁	1033	1027	3.09
7	A₁	826	821	20.18
8	A₁	597	593	0.11
9	A₂	878	873	0.00
10	A₂	649	645	0.00
11	A₂	558	555	0.00
12	B₁	831	826	0.04
13	B₁	697	693	101.51
14	B₁	444	442	1.33
15	B₂	3189	3171	0.00
16	B₂	3145	3127	3.56
17	B₂	1517	1508	0.16
18	B₂	1212	1205	10.43
19	B₂	1054	1048	4.50
20	B₂	846	841	1.09
21	B₂	736	731	0.34

Atom	y (Å)	z (Å)
S1	0.000	1.204
C2	1.248	-0.008
C3	-1.248	-0.008
C4	0.716	-1.281
C5	-0.716	-1.281
H6	2.301	0.294
H7	-2.301	0.294
H8	1.331	-2.191
H9	-1.331	-2.191

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7394	1.7394	2.5858	2.5858	2.4743	2.4743	3.6459	3.6459
C2	1.7394		2.4959	1.3798	2.3403	1.0957	3.5619	2.1842	3.3784
C3	1.7394	2.4959		2.3403	1.3798	3.5619	1.0957	3.3784	2.1842
C4	2.5858	1.3798	2.3403		1.4316	2.2350	3.4035	1.0979	2.2395
C5	2.5858	2.3403	1.3798	1.4316		3.4035	2.2350	2.2395	1.0979
H6	2.4743	1.0957	3.5619	2.2350	3.4035		4.6022	2.6677	4.4006
H7	2.4743	3.5619	1.0957	3.4035	2.2350	4.6022		4.4006	2.6677
H8	3.6459	2.1842	3.3784	1.0979	2.2395	2.6677	4.4006		2.6615
H9	3.6459	3.3784	2.1842	2.2395	1.0979	4.4006	2.6677	2.6615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.471	S1	C2	H6	119.824
S1	C3	C5	111.471	S1	C3	H7	119.824
C2	S1	C3	91.687	C2	C4	C5	112.685
C2	C4	H8	123.252	C3	C5	C4	112.685
C3	C5	H9	123.252	C4	C2	H6	128.705
C4	C5	H9	124.063	C5	C3	H7	128.705
C5	C4	H8	124.063

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: PBEPBE/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	0.145
2	C	-0.129
3	C	-0.129
4	C	0.043
5	C	0.043
6	H	0.024
7	H	0.024
8	H	-0.011
9	H	-0.011

<r²>	113.586
(<r²>)^1/2	10.658

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)