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	hartrees
Energy at 0K	-547.921344
Energy at 298.15K	-547.928028
Nuclear repulsion energy	213.496902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3473	3099	0.02
2	A₁	3282	2929	0.04
3	A₁	1843	1644	2.00
4	A₁	1677	1496	2.48
5	A₁	1418	1266	0.19
6	A₁	1206	1076	0.76
7	A₁	1023	913	0.20
8	A₁	826	737	0.01
9	A₁	558	498	0.74
10	A₂	3372	3009	0.00
11	A₂	1248	1114	0.00
12	A₂	1028	918	0.00
13	A₂	1015	905	0.00
14	A₂	393	350	0.00
15	B₁	3375	3012	8.69
16	B₁	1232	1100	0.78
17	B₁	982	876	0.35
18	B₁	724	646	21.09
19	B₁	111	99	1.36
20	B₂	3442	3072	11.38
21	B₂	3281	2928	12.14
22	B₂	1674	1494	1.75
23	B₂	1460	1303	1.43
24	B₂	1366	1219	0.47
25	B₂	1054	940	3.38
26	B₂	900	803	0.00
27	B₂	733	654	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.267
C2	0.000	1.347	0.011
C3	0.000	-1.347	0.011
C4	0.000	0.669	-1.363
C5	0.000	-0.669	-1.363
H6	-0.888	1.999	0.127
H7	0.888	1.999	0.127
H8	0.888	-1.999	0.127
H9	-0.888	-1.999	0.127
H10	0.000	1.284	-2.273
H11	0.000	-1.284	-2.273

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8415	1.8415	2.7140	2.7140	2.4673	2.4673	2.4673	2.4673	3.7659	3.7659
C2	1.8415		2.6935	1.5327	2.4394	1.1084	1.1084	3.4641	3.4641	2.2851	3.4842
C3	1.8415	2.6935		2.4394	1.5327	3.4641	3.4641	1.1084	1.1084	3.4842	2.2851
C4	2.7140	1.5327	2.4394		1.3371	2.1865	2.1865	3.1824	3.1824	1.0985	2.1543
C5	2.7140	2.4394	1.5327	1.3371		3.1824	3.1824	2.1865	2.1865	2.1543	1.0985
H6	2.4673	1.1084	3.4641	2.1865	3.1824		1.7767	4.3758	3.9989	2.6571	4.1630
H7	2.4673	1.1084	3.4641	2.1865	3.1824	1.7767		3.9989	4.3758	2.6571	4.1630
H8	2.4673	3.4641	1.1084	3.1824	2.1865	4.3758	3.9989		1.7767	4.1630	2.6571
H9	2.4673	3.4641	1.1084	3.1824	2.1865	3.9989	4.3758	1.7767		4.1630	2.6571
H10	3.7659	2.2851	3.4842	1.0985	2.1543	2.6571	2.6571	4.1630	4.1630		2.5683
H11	3.7659	3.4842	2.2851	2.1543	1.0985	4.1630	4.1630	2.6571	2.6571	2.5683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	106.738	S1	C2	H6	111.071
S1	C2	H7	111.071	S1	C3	C5	106.738
S1	C3	H8	111.071	S1	C3	H9	111.071
C2	S1	C3	93.997	C2	C4	C5	116.264
C2	C4	H10	119.653	C3	C5	C4	116.264
C3	C5	H11	119.653	C4	C2	H6	110.739
C4	C2	H7	110.739	C4	C5	H11	124.084
C5	C3	H8	110.739	C5	C3	H9	110.739
C5	C4	H10	124.084	H6	C2	H7	106.541
H8	C3	H9	106.541

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

using model chemistry: B3LYP/STO-3G

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	0.141
2	C	-0.220
3	C	-0.220
4	C	-0.084
5	C	-0.084
6	H	0.077
7	H	0.077
8	H	0.077
9	H	0.077
10	H	0.078
11	H	0.078

<r²>	129.162
(<r²>)^1/2	11.365

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

using model chemistry: B3LYP/STO-3G

States and conformations

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