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	hartrees
Energy at 0K	-552.526329
Energy at 298.15K	-552.533427
HF Energy	-552.526329
Nuclear repulsion energy	216.494159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3343	3037	18.14
2	A₁	3202	2909	0.23
3	A₁	1848	1679	10.64
4	A₁	1622	1473	4.91
5	A₁	1419	1290	1.59
6	A₁	1242	1128	0.53
7	A₁	1007	915	0.35
8	A₁	773	703	4.20
9	A₁	556	505	0.00
10	A₂	3238	2942	0.00
11	A₂	1255	1140	0.00
12	A₂	1092	992	0.00
13	A₂	1032	938	0.00
14	A₂	416	378	0.00
15	B₁	3240	2944	28.97
16	B₁	1240	1127	19.37
17	B₁	998	907	3.20
18	B₁	753	684	52.01
19	B₁	112	101	4.69
20	B₂	3318	3014	5.34
21	B₂	3202	2909	83.23
22	B₂	1617	1469	0.01
23	B₂	1489	1353	3.68
24	B₂	1381	1255	9.96
25	B₂	1032	938	8.25
26	B₂	893	812	1.84
27	B₂	698	634	0.50

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.248
C2	0.000	1.347	-0.000
C3	0.000	-1.347	-0.000
C4	0.000	0.656	-1.334
C5	0.000	-0.656	-1.334
H6	-0.877	1.968	0.128
H7	0.877	1.968	0.128
H8	0.877	-1.968	0.128
H9	-0.877	-1.968	0.128
H10	0.000	1.244	-2.234
H11	0.000	-1.244	-2.234

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8359	1.8359	2.6634	2.6634	2.4281	2.4281	2.4281	2.4281	3.6974	3.6974
C2	1.8359		2.6933	1.5017	2.4060	1.0823	1.0823	3.4310	3.4310	2.2365	3.4207
C3	1.8359	2.6933		2.4060	1.5017	3.4310	3.4310	1.0823	1.0823	3.4207	2.2365
C4	2.6634	1.5017	2.4060		1.3121	2.1509	2.1509	3.1290	3.1290	1.0754	2.1024
C5	2.6634	2.4060	1.5017	1.3121		3.1290	3.1290	2.1509	2.1509	2.1024	1.0754
H6	2.4281	1.0823	3.4310	2.1509	3.1290		1.7539	4.3090	3.9359	2.6218	4.0822
H7	2.4281	1.0823	3.4310	2.1509	3.1290	1.7539		3.9359	4.3090	2.6218	4.0822
H8	2.4281	3.4310	1.0823	3.1290	2.1509	4.3090	3.9359		1.7539	4.0822	2.6218
H9	2.4281	3.4310	1.0823	3.1290	2.1509	3.9359	4.3090	1.7539		4.0822	2.6218
H10	3.6974	2.2365	3.4207	1.0754	2.1024	2.6218	2.6218	4.0822	4.0822		2.4874
H11	3.6974	3.4207	2.2365	2.1024	1.0754	4.0822	4.0822	2.6218	2.6218	2.4874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.439	S1	C2	H6	109.913
S1	C2	H7	109.913	S1	C3	C5	105.439
S1	C3	H8	109.913	S1	C3	H9	109.913
C2	S1	C3	94.363	C2	C4	C5	117.380
C2	C4	H10	119.498	C3	C5	C4	117.380
C3	C5	H11	119.498	C4	C2	H6	111.661
C4	C2	H7	111.661	C4	C5	H11	123.122
C5	C3	H8	111.661	C5	C3	H9	111.661
C5	C4	H10	123.122	H6	C2	H7	108.236
H8	C3	H9	108.236

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

using model chemistry: HF/TZVP

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	-0.096
2	C	-0.134
3	C	-0.134
4	C	-0.161
5	C	-0.161
6	H	0.105
7	H	0.105
8	H	0.105
9	H	0.105
10	H	0.132
11	H	0.132

<r²>	128.444
(<r²>)^1/2	11.333

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

using model chemistry: HF/TZVP

States and conformations

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