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	hartrees
Energy at 0K	-34.202598
Energy at 298.15K	-34.207232
Nuclear repulsion energy	76.305718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3419	3089	3.19
2	A₁	3385	3058	11.78
3	A₁	1558	1407	23.35
4	A₁	1511	1365	0.02
5	A₁	1191	1076	5.26
6	A₁	1090	984	1.31
7	A₁	883	798	36.08
8	A₁	651	588	0.91
9	A₂	1042	942	0.00
10	A₂	794	717	0.00
11	A₂	606	548	0.00
12	B₁	1018	920	0.48
13	B₁	805	728	167.35
14	B₁	474	428	0.05
15	B₂	3416	3086	6.42
16	B₂	3370	3045	7.46
17	B₂	1698	1534	0.01
18	B₂	1389	1254	10.67
19	B₂	1196	1080	3.03
20	B₂	943	852	1.69
21	B₂	801	723	0.00

Atom	y (Å)	z (Å)
S1	0.000	1.461
C2	1.241	0.247
C3	-1.241	0.247
C4	0.723	-1.002
C5	-0.723	-1.002
H6	2.276	0.531
H7	-2.276	0.531
H8	1.322	-1.896
H9	-1.322	-1.896

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7361	1.7361	2.5673	2.5673	2.4593	2.4593	3.6078	3.6078
C2	1.7361		2.4826	1.3529	2.3280	1.0732	3.5291	2.1448	3.3409
C3	1.7361	2.4826		2.3280	1.3529	3.5291	1.0732	3.3409	2.1448
C4	2.5673	1.3529	2.3280		1.4458	2.1824	3.3683	1.0757	2.2312
C5	2.5673	2.3280	1.3529	1.4458		3.3683	2.1824	2.2312	1.0757
H6	2.4593	1.0732	3.5291	2.1824	3.3683		4.5528	2.6076	4.3397
H7	2.4593	3.5291	1.0732	3.3683	2.1824	4.5528		4.3397	2.6076
H8	3.6078	2.1448	3.3409	1.0757	2.2312	2.6076	4.3397		2.6431
H9	3.6078	3.3409	2.1448	2.2312	1.0757	4.3397	2.6076	2.6431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.827	S1	C2	H6	120.340
S1	C3	C5	111.827	S1	C3	H7	120.340
C2	S1	C3	91.283	C2	C4	C5	112.531
C2	C4	H8	123.649	C3	C5	C4	112.531
C3	C5	H9	123.649	C4	C2	H6	127.833
C4	C5	H9	123.819	C5	C3	H7	127.833
C5	C4	H8	123.819

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: HF/CEP-121G*

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	0.004
2	C	-0.277
3	C	-0.277
4	C	-0.222
5	C	-0.222
6	H	0.258
7	H	0.258
8	H	0.239
9	H	0.239

<r²>	81.374
(<r²>)^1/2	9.021

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)