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	hartrees
Energy at 0K	-551.290352
Energy at 298.15K	-551.295013
HF Energy	-551.290352
Nuclear repulsion energy	203.263186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3445	3095	3.04
2	A₁	3407	3061	8.65
3	A₁	1598	1435	21.99
4	A₁	1535	1380	0.15
5	A₁	1213	1090	5.04
6	A₁	1108	996	0.78
7	A₁	891	800	35.32
8	A₁	658	591	1.23
9	A₂	1053	946	0.00
10	A₂	804	722	0.00
11	A₂	617	555	0.00
12	B₁	1029	925	1.61
13	B₁	814	731	129.99
14	B₁	484	435	0.09
15	B₂	3443	3093	3.39
16	B₂	3392	3048	7.25
17	B₂	1741	1565	0.44
18	B₂	1413	1270	8.75
19	B₂	1216	1092	2.53
20	B₂	953	856	1.42
21	B₂	808	726	0.06

Atom	y (Å)	z (Å)
S1	0.000	1.191
C2	1.234	-0.016
C3	-1.234	-0.016
C4	0.718	-1.258
C5	-0.718	-1.258
H6	2.267	0.266
H7	-2.267	0.266
H8	1.316	-2.150
H9	-1.316	-2.150

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7257	1.7257	2.5522	2.5522	2.4485	2.4485	3.5909	3.5909
C2	1.7257		2.4677	1.3452	2.3142	1.0709	3.5122	2.1363	3.3251
C3	1.7257	2.4677		2.3142	1.3452	3.5122	1.0709	3.3251	2.1363
C4	2.5522	1.3452	2.3142		1.4369	2.1728	3.3521	1.0735	2.2211
C5	2.5522	2.3142	1.3452	1.4369		3.3521	2.1728	2.2211	1.0735
H6	2.4485	1.0709	3.5122	2.1728	3.3521		4.5341	2.5969	4.3213
H7	2.4485	3.5122	1.0709	3.3521	2.1728	4.5341		4.3213	2.5969
H8	3.5909	2.1363	3.3251	1.0735	2.2211	2.5969	4.3213		2.6310
H9	3.5909	3.3251	2.1363	2.2211	1.0735	4.3213	2.5969	2.6310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.829	S1	C2	H6	120.397
S1	C3	C5	111.829	S1	C3	H7	120.397
C2	S1	C3	91.284	C2	C4	C5	112.529
C2	C4	H8	123.682	C3	C5	C4	112.529
C3	C5	H9	123.682	C4	C2	H6	127.774
C4	C5	H9	123.789	C5	C3	H7	127.774
C5	C4	H8	123.789

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: HF/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	0.285
2	C	-0.411
3	C	-0.411
4	C	-0.171
5	C	-0.171
6	H	0.232
7	H	0.232
8	H	0.208
9	H	0.208

	z	Total
	-0.898	0.898
CHELPG	-0.798	0.798
AIM	-0.473	0.473
ESP	-0.862	0.862

	x	y	z
x	3.519	0.000	0.000
y	0.000	8.276	-0.005
z	0.000	-0.005	9.540

<r²>	111.418
(<r²>)^1/2	10.555

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)