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	hartrees
Energy at 0K	-552.455803
Energy at 298.15K	-552.462891
HF Energy	-552.455803
Nuclear repulsion energy	216.605280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3386	3043	23.26
2	A₁	3235	2907	0.28
3	A₁	1876	1686	6.83
4	A₁	1645	1478	5.39
5	A₁	1440	1294	1.25
6	A₁	1250	1123	0.80
7	A₁	1020	917	0.19
8	A₁	782	703	4.14
9	A₁	560	504	0.03
10	A₂	3272	2940	0.00
11	A₂	1274	1144	0.00
12	A₂	1099	988	0.00
13	A₂	1045	939	0.00
14	A₂	416	374	0.00
15	B₁	3274	2941	33.98
16	B₁	1257	1129	12.79
17	B₁	1013	910	2.72
18	B₁	759	682	44.78
19	B₁	110	99	4.90
20	B₂	3361	3020	6.89
21	B₂	3235	2907	90.56
22	B₂	1641	1475	1.28
23	B₂	1499	1347	2.33
24	B₂	1402	1259	8.44
25	B₂	1046	940	7.63
26	B₂	899	808	1.71
27	B₂	705	633	0.35

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.244
C2	0.000	1.344	0.004
C3	0.000	-1.344	0.004
C4	0.000	0.658	-1.335
C5	0.000	-0.658	-1.335
H6	-0.876	1.969	0.133
H7	0.876	1.969	0.133
H8	0.876	-1.969	0.133
H9	-0.876	-1.969	0.133
H10	0.000	1.249	-2.234
H11	0.000	-1.249	-2.234

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8294	1.8294	2.6619	2.6619	2.4244	2.4244	2.4244	2.4244	3.6956	3.6956
C2	1.8294		2.6883	1.5041	2.4082	1.0836	1.0836	3.4293	3.4293	2.2391	3.4251
C3	1.8294	2.6883		2.4082	1.5041	3.4293	3.4293	1.0836	1.0836	3.4251	2.2391
C4	2.6619	1.5041	2.4082		1.3157	2.1545	2.1545	3.1341	3.1341	1.0759	2.1084
C5	2.6619	2.4082	1.5041	1.3157		3.1341	3.1341	2.1545	2.1545	2.1084	1.0759
H6	2.4244	1.0836	3.4293	2.1545	3.1341		1.7517	4.3098	3.9377	2.6244	4.0899
H7	2.4244	1.0836	3.4293	2.1545	3.1341	1.7517		3.9377	4.3098	2.6244	4.0899
H8	2.4244	3.4293	1.0836	3.1341	2.1545	4.3098	3.9377		1.7517	4.0899	2.6244
H9	2.4244	3.4293	1.0836	3.1341	2.1545	3.9377	4.3098	1.7517		4.0899	2.6244
H10	3.6956	2.2391	3.4251	1.0759	2.1084	2.6244	2.6244	4.0899	4.0899		2.4989
H11	3.6956	3.4251	2.2391	2.1084	1.0759	4.0899	4.0899	2.6244	2.6244	2.4989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.566	S1	C2	H6	110.014
S1	C2	H7	110.014	S1	C3	C5	105.566
S1	C3	H8	110.014	S1	C3	H9	110.014
C2	S1	C3	94.575	C2	C4	C5	117.147
C2	C4	H10	119.495	C3	C5	C4	117.147
C3	C5	H11	119.495	C4	C2	H6	111.697
C4	C2	H7	111.697	C4	C5	H11	123.358
C5	C3	H8	111.697	C5	C3	H9	111.697
C5	C4	H10	123.358	H6	C2	H7	107.855
H8	C3	H9	107.855

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

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	0.117
2	C	-0.495
3	C	-0.495
4	C	-0.167
5	C	-0.167
6	H	0.202
7	H	0.202
8	H	0.202
9	H	0.202
10	H	0.200
11	H	0.200

	x	z	Total
	0.000	-2.118	2.118
CHELPG	2.094	0.000	2.094
AIM	0.000	-0.613	0.613
ESP	0.017	-2.107	2.107

	x	y	z
x	5.056	0.000	0.000
y	0.000	9.755	-0.007
z	0.000	-0.007	7.987

<r²>	128.203
(<r²>)^1/2	11.323

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

using model chemistry: HF/6-31G*

States and conformations

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