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	hartrees
Energy at 0K	-554.179627
Energy at 298.15K	-554.186436
Nuclear repulsion energy	216.082584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3081	15.40
2	A₁	3074	2925	0.26
3	A₁	1747	1662	6.58
4	A₁	1502	1429	7.04
5	A₁	1310	1246	0.19
6	A₁	1151	1095	0.45
7	A₁	981	933	0.09
8	A₁	736	700	2.80
9	A₁	523	498	0.02
10	A₂	3116	2965	0.00
11	A₂	1160	1104	0.00
12	A₂	983	935	0.00
13	A₂	959	913	0.00
14	A₂	380	362	0.00
15	B₁	3118	2967	18.73
16	B₁	1144	1089	10.14
17	B₁	916	872	0.20
18	B₁	689	655	45.70
19	B₁	100	96	5.05
20	B₂	3214	3059	2.69
21	B₂	3074	2925	64.64
22	B₂	1498	1425	0.00
23	B₂	1377	1311	1.88
24	B₂	1270	1208	6.96
25	B₂	993	945	8.48
26	B₂	833	793	0.58
27	B₂	659	627	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.246
C2	0.000	1.345	0.000
C3	0.000	-1.345	0.000
C4	0.000	0.665	-1.333
C5	0.000	-0.665	-1.333
H6	-0.883	1.977	0.133
H7	0.883	1.977	0.133
H8	0.883	-1.977	0.133
H9	-0.883	-1.977	0.133
H10	0.000	1.261	-2.240
H11	0.000	-1.261	-2.240

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8331	1.8331	2.6638	2.6638	2.4348	2.4348	2.4348	2.4348	3.7076	3.7076
C2	1.8331		2.6890	1.4970	2.4114	1.0948	1.0948	3.4398	3.4398	2.2422	3.4363
C3	1.8331	2.6890		2.4114	1.4970	3.4398	3.4398	1.0948	1.0948	3.4363	2.2422
C4	2.6638	1.4970	2.4114		1.3290	2.1575	2.1575	3.1481	3.1481	1.0855	2.1283
C5	2.6638	2.4114	1.4970	1.3290		3.1481	3.1481	2.1575	2.1575	2.1283	1.0855
H6	2.4348	1.0948	3.4398	2.1575	3.1481		1.7668	4.3312	3.9544	2.6322	4.1110
H7	2.4348	1.0948	3.4398	2.1575	3.1481	1.7668		3.9544	4.3312	2.6322	4.1110
H8	2.4348	3.4398	1.0948	3.1481	2.1575	4.3312	3.9544		1.7668	4.1110	2.6322
H9	2.4348	3.4398	1.0948	3.1481	2.1575	3.9544	4.3312	1.7668		4.1110	2.6322
H10	3.7076	2.2422	3.4363	1.0855	2.1283	2.6322	2.6322	4.1110	4.1110		2.5217
H11	3.7076	3.4363	2.2422	2.1283	1.0855	4.1110	4.1110	2.6322	2.6322	2.5217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.806	S1	C2	H6	109.951
S1	C2	H7	109.951	S1	C3	C5	105.806
S1	C3	H8	109.951	S1	C3	H9	109.951
C2	S1	C3	94.354	C2	C4	C5	117.017
C2	C4	H10	119.660	C3	C5	C4	117.017
C3	C5	H11	119.660	C4	C2	H6	111.771
C4	C2	H7	111.771	C4	C5	H11	123.324
C5	C3	H8	111.771	C5	C3	H9	111.771
C5	C4	H10	123.324	H6	C2	H7	107.600
H8	C3	H9	107.600

All results from a given calculation for C₄H₆S (Thiophene, 2,5-dihydro-)

using model chemistry: mPW1PW91/6-31G**

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	0.104
2	C	-0.442
3	C	-0.442
4	C	-0.092
5	C	-0.092
6	H	0.173
7	H	0.173
8	H	0.173
9	H	0.173
10	H	0.137
11	H	0.137

<r²>	128.117
(<r²>)^1/2	11.319

All results from a given calculation for C4H6S (Thiophene, 2,5-dihydro-)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,5-dihydro-)