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	hartrees
Energy at 0K	-553.924854
Energy at 298.15K	-553.918911
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3078	21.55
2	A₁	3050	2929	0.13
3	A₁	1727	1658	7.01
4	A₁	1519	1459	6.36
5	A₁	1308	1256	1.40
6	A₁	1153	1108	0.44
7	A₁	963	925	0.04
8	A₁	709	680	2.85
9	A₁	515	495	0.00
10	A₂	3082	2960	0.00
11	A₂	1158	1112	0.00
12	A₂	978	939	0.00
13	A₂	956	918	0.00
14	A₂	379	364	0.00
15	B₁	3084	2962	27.30
16	B₁	1145	1100	9.58
17	B₁	917	880	0.01
18	B₁	685	658	40.39
19	B₁	108	104	4.68
20	B₂	3182	3056	4.83
21	B₂	3050	2929	74.63
22	B₂	1515	1455	0.53
23	B₂	1378	1323	2.06
24	B₂	1270	1219	7.69
25	B₂	979	940	7.04
26	B₂	825	792	0.61
27	B₂	634	609	0.25

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.259
C2	0.000	1.354	-0.005
C3	0.000	-1.354	-0.005
C4	0.000	0.666	-1.342
C5	0.000	-0.666	-1.342
H6	-0.885	1.989	0.130
H7	0.885	1.989	0.130
H8	0.885	-1.989	0.130
H9	-0.885	-1.989	0.130
H10	0.000	1.263	-2.251
H11	0.000	-1.263	-2.251

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8521	1.8521	2.6842	2.6842	2.4520	2.4520	2.4520	2.4520	3.7298	3.7298
C2	1.8521		2.7088	1.5038	2.4227	1.0968	1.0968	3.4607	3.4607	2.2480	3.4491
C3	1.8521	2.7088		2.4227	1.5038	3.4607	3.4607	1.0968	1.0968	3.4491	2.2480
C4	2.6842	1.5038	2.4227		1.3319	2.1672	2.1672	3.1614	3.1614	1.0877	2.1325
C5	2.6842	2.4227	1.5038	1.3319		3.1614	3.1614	2.1672	2.1672	2.1325	1.0877
H6	2.4520	1.0968	3.4607	2.1672	3.1614		1.7694	4.3531	3.9773	2.6411	4.1258
H7	2.4520	1.0968	3.4607	2.1672	3.1614	1.7694		3.9773	4.3531	2.6411	4.1258
H8	2.4520	3.4607	1.0968	3.1614	2.1672	4.3531	3.9773		1.7694	4.1258	2.6411
H9	2.4520	3.4607	1.0968	3.1614	2.1672	3.9773	4.3531	1.7694		4.1258	2.6411
H10	3.7298	2.2480	3.4491	1.0877	2.1325	2.6411	2.6411	4.1258	4.1258		2.5261
H11	3.7298	3.4491	2.2480	2.1325	1.0877	4.1258	4.1258	2.6411	2.6411	2.5261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.760	S1	C2	H6	109.850
S1	C2	H7	109.850	S1	C3	C5	105.760
S1	C3	H8	109.850	S1	C3	H9	109.850
C2	S1	C3	93.992	C2	C4	C5	117.244
C2	C4	H10	119.445	C3	C5	C4	117.244
C3	C5	H11	119.445	C4	C2	H6	111.936
C4	C2	H7	111.936	C4	C5	H11	123.311
C5	C3	H8	111.936	C5	C3	H9	111.936
C5	C4	H10	123.311	H6	C2	H7	107.512
H8	C3	H9	107.512

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

using model chemistry: G3B3

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	CHELPG	ESP
1	S	0.077	0.007	-0.316
2	C	-0.451	-0.355	0.123
3	C	-0.451	0.119	0.123
4	C	-0.092	-0.212	-0.209
5	C	-0.092	0.007	-0.209
6	H	0.181	0.256	0.053
7	H	0.181	0.119	0.055
8	H	0.181	-0.212	0.055
9	H	0.181	0.007	0.053
10	H	0.142	0.007	0.135
11	H	0.142	0.256	0.135

	x	y	z	Total
	0.000	0.000	-1.998	1.998
CHELPG	1.989	0.000	0.000	1.989
AIM
ESP	0.013	0.000	-2.004	2.004

<r²>	129.669
(<r²>)^1/2	11.387

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

using model chemistry: G3B3

States and conformations

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