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	hartrees
Energy at 0K	-551.085913
Energy at 298.15K	-551.090207
Nuclear repulsion energy	202.450742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3170	1.10
2	A₁	3163	3138	0.21
3	A₁	1474	1462	7.74
4	A₁	1359	1348	0.00
5	A₁	1045	1036	4.45
6	A₁	1034	1026	2.69
7	A₁	852	845	21.23
8	A₁	607	602	0.01
9	A₂	882	875	0.00
10	A₂	652	647	0.00
11	A₂	569	565	0.00
12	B₁	831	824	0.07
13	B₁	693	687	111.33
14	B₁	457	453	1.56
15	B₂	3192	3167	2.80
16	B₂	3150	3125	1.95
17	B₂	1538	1525	0.03
18	B₂	1203	1194	10.47
19	B₂	1042	1034	6.07
20	B₂	858	851	1.46
21	B₂	754	748	0.57

Atom	y (Å)	z (Å)
S1	0.000	1.190
C2	1.236	-0.004
C3	-1.236	-0.004
C4	0.708	-1.270
C5	-0.708	-1.270
H6	2.290	0.300
H7	-2.290	0.300
H8	1.325	-2.179
H9	-1.325	-2.179

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7180	1.7180	2.5597	2.5597	2.4566	2.4566	3.6207	3.6207
C2	1.7180		2.4716	1.3717	2.3201	1.0971	3.5388	2.1777	3.3607
C3	1.7180	2.4716		2.3201	1.3717	3.5388	1.0971	3.3607	2.1777
C4	2.5597	1.3717	2.3201		1.4167	2.2287	3.3846	1.0992	2.2279
C5	2.5597	2.3201	1.3717	1.4167		3.3846	2.2287	2.2279	1.0992
H6	2.4566	1.0971	3.5388	2.2287	3.3846		4.5799	2.6609	4.3841
H7	2.4566	3.5388	1.0971	3.3846	2.2287	4.5799		4.3841	2.6609
H8	3.6207	2.1777	3.3607	1.0992	2.2279	2.6609	4.3841		2.6507
H9	3.6207	3.3607	2.1777	2.2279	1.0992	4.3841	2.6609	2.6507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.388	S1	C2	H6	119.908
S1	C3	C5	111.388	S1	C3	H7	119.908
C2	S1	C3	91.995	C2	C4	C5	112.615
C2	C4	H8	123.237	C3	C5	C4	112.615
C3	C5	H9	123.237	C4	C2	H6	128.705
C4	C5	H9	124.148	C5	C3	H7	128.705
C5	C4	H8	124.148

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: SVWN/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	0.154
2	C	-0.168
3	C	-0.168
4	C	0.006
5	C	0.006
6	H	0.059
7	H	0.059
8	H	0.026
9	H	0.026

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: SVWN/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)