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	hartrees
Energy at 0K	-553.802633
Energy at 298.15K	-553.809276
HF Energy	-553.802633
Nuclear repulsion energy	214.240891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3085	19.66
2	A₁	2975	2926	0.14
3	A₁	1678	1651	6.99
4	A₁	1466	1442	7.61
5	A₁	1262	1241	0.71
6	A₁	1114	1095	0.34
7	A₁	952	937	0.05
8	A₁	698	687	2.76
9	A₁	504	495	0.00
10	A₂	3008	2958	0.00
11	A₂	1116	1098	0.00
12	A₂	946	930	0.00
13	A₂	913	898	0.00
14	A₂	367	361	0.00
15	B₁	3010	2960	22.79
16	B₁	1104	1085	9.45
17	B₁	882	867	0.06
18	B₁	659	648	44.14
19	B₁	104	103	4.83
20	B₂	3115	3063	4.11
21	B₂	2976	2926	71.01
22	B₂	1463	1439	0.13
23	B₂	1332	1310	1.54
24	B₂	1221	1201	7.38
25	B₂	963	947	7.87
26	B₂	800	787	0.32
27	B₂	624	613	0.09

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.259
C2	0.000	1.356	-0.004
C3	0.000	-1.356	-0.004
C4	0.000	0.671	-1.342
C5	0.000	-0.671	-1.342
H6	-0.891	1.996	0.132
H7	0.891	1.996	0.132
H8	0.891	-1.996	0.132
H9	-0.891	-1.996	0.132
H10	0.000	1.273	-2.258
H11	0.000	-1.273	-2.258

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8522	1.8522	2.6859	2.6859	2.4592	2.4592	2.4592	2.4592	3.7397	3.7397
C2	1.8522		2.7112	1.5038	2.4285	1.1059	1.1059	3.4710	3.4710	2.2557	3.4627
C3	1.8522	2.7112		2.4285	1.5038	3.4710	3.4710	1.1059	1.1059	3.4627	2.2557
C4	2.6859	1.5038	2.4285		1.3412	2.1740	2.1740	3.1751	3.1751	1.0959	2.1484
C5	2.6859	2.4285	1.5038	1.3412		3.1751	3.1751	2.1740	2.1740	2.1484	1.0959
H6	2.4592	1.1059	3.4710	2.1740	3.1751		1.7822	4.3723	3.9926	2.6515	4.1467
H7	2.4592	1.1059	3.4710	2.1740	3.1751	1.7822		3.9926	4.3723	2.6515	4.1467
H8	2.4592	3.4710	1.1059	3.1751	2.1740	4.3723	3.9926		1.7822	4.1467	2.6515
H9	2.4592	3.4710	1.1059	3.1751	2.1740	3.9926	4.3723	1.7822		4.1467	2.6515
H10	3.7397	2.2557	3.4627	1.0959	2.1484	2.6515	2.6515	4.1467	4.1467		2.5458
H11	3.7397	3.4627	2.2557	2.1484	1.0959	4.1467	4.1467	2.6515	2.6515	2.5458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.858	S1	C2	H6	109.890
S1	C2	H7	109.890	S1	C3	C5	105.858
S1	C3	H8	109.890	S1	C3	H9	109.890
C2	S1	C3	94.089	C2	C4	C5	117.098
C2	C4	H10	119.562	C3	C5	C4	117.098
C3	C5	H11	119.562	C4	C2	H6	111.925
C4	C2	H7	111.925	C4	C5	H11	123.340
C5	C3	H8	111.925	C5	C3	H9	111.925
C5	C4	H10	123.340	H6	C2	H7	107.363
H8	C3	H9	107.363

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

using model chemistry: PBEPBEultrafine/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	0.093
2	C	-0.496
3	C	-0.496
4	C	-0.095
5	C	-0.095
6	H	0.196
7	H	0.196
8	H	0.196
9	H	0.196
10	H	0.152
11	H	0.152

	x	y	z
x	5.270	0.000	0.000
y	0.000	10.156	-0.005
z	0.000	-0.005	8.834

<r²>	130.004
(<r²>)^1/2	11.402

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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