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	hartrees
Energy at 0K	-552.615463
Energy at 298.15K	-552.619691
HF Energy	-552.615463
Nuclear repulsion energy	201.041771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3154	1.29
2	A₁	3166	3113	5.52
3	A₁	1441	1417	8.03
4	A₁	1371	1348	0.32
5	A₁	1081	1063	4.11
6	A₁	1045	1028	2.43
7	A₁	831	817	20.92
8	A₁	599	589	0.09
9	A₂	871	857	0.00
10	A₂	645	635	0.00
11	A₂	557	547	0.00
12	B₁	827	813	0.29
13	B₁	701	690	111.79
14	B₁	443	436	1.34
15	B₂	3205	3152	0.34
16	B₂	3152	3100	4.74
17	B₂	1529	1503	0.00
18	B₂	1241	1221	10.55
19	B₂	1084	1066	4.12
20	B₂	856	842	0.96
21	B₂	736	724	0.18

Atom	y (Å)	z (Å)
S1	0.000	1.201
C2	1.247	-0.008
C3	-1.247	-0.008
C4	0.715	-1.279
C5	-0.715	-1.279
H6	2.295	0.292
H7	-2.295	0.292
H8	1.327	-2.184
H9	-1.327	-2.184

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7367	1.7367	2.5810	2.5810	2.4682	2.4682	3.6360	3.6360
C2	1.7367		2.4937	1.3777	2.3377	1.0897	3.5541	2.1775	3.3708
C3	1.7367	2.4937		2.3377	1.3777	3.5541	1.0897	3.3708	2.1775
C4	2.5810	1.3777	2.3377		1.4303	2.2274	3.3949	1.0928	2.2341
C5	2.5810	2.3377	1.3777	1.4303		3.3949	2.2274	2.2341	1.0928
H6	2.4682	1.0897	3.5541	2.2274	3.3949		4.5891	2.6579	4.3873
H7	2.4682	3.5541	1.0897	3.3949	2.2274	4.5891		4.3873	2.6579
H8	3.6360	2.1775	3.3708	1.0928	2.2341	2.6579	4.3873		2.6549
H9	3.6360	3.3708	2.1775	2.2341	1.0928	4.3873	2.6579	2.6549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.412	S1	C2	H6	119.923
S1	C3	C5	111.412	S1	C3	H7	119.923
C2	S1	C3	91.768	C2	C4	C5	112.703
C2	C4	H8	123.218	C3	C5	C4	112.703
C3	C5	H9	123.218	C4	C2	H6	128.665
C4	C5	H9	124.079	C5	C3	H7	128.665
C5	C4	H8	124.079

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: PBEPBEultrafine/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	0.281
2	C	-0.372
3	C	-0.372
4	C	-0.101
5	C	-0.101
6	H	0.184
7	H	0.184
8	H	0.149
9	H	0.149

	x	y	z
x	3.590	0.000	0.000
y	0.000	9.123	-0.004
z	0.000	-0.004	9.979

<r²>	113.008
(<r²>)^1/2	10.631

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)