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	hartrees
Energy at 0K	-554.309878
Energy at 298.15K	-554.316651
HF Energy	-554.309878
Nuclear repulsion energy	215.852919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3077	20.44
2	A₁	3022	2927	0.25
3	A₁	1701	1647	8.19
4	A₁	1492	1445	5.87
5	A₁	1286	1245	0.34
6	A₁	1141	1105	0.58
7	A₁	959	928	0.14
8	A₁	711	688	2.44
9	A₁	507	491	0.00
10	A₂	3052	2955	0.00
11	A₂	1146	1110	0.00
12	A₂	972	941	0.00
13	A₂	953	923	0.00
14	A₂	380	368	0.00
15	B₁	3054	2957	22.35
16	B₁	1131	1095	12.16
17	B₁	900	871	1.10
18	B₁	683	661	42.84
19	B₁	98	95	3.84
20	B₂	3154	3054	5.21
21	B₂	3023	2927	74.80
22	B₂	1489	1442	0.02
23	B₂	1369	1326	2.92
24	B₂	1245	1206	5.21
25	B₂	971	940	9.18
26	B₂	820	794	0.76
27	B₂	638	618	0.18

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.245
C2	0.000	1.351	0.001
C3	0.000	-1.351	0.001
C4	0.000	0.664	-1.333
C5	0.000	-0.664	-1.333
H6	-0.884	1.979	0.134
H7	0.884	1.979	0.134
H8	0.884	-1.979	0.134
H9	-0.884	-1.979	0.134
H10	0.000	1.260	-2.239
H11	0.000	-1.260	-2.239

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8363	1.8363	2.6624	2.6624	2.4358	2.4358	2.4358	2.4358	3.7051	3.7051
C2	1.8363		2.7011	1.5006	2.4160	1.0929	1.0929	3.4477	3.4477	2.2418	3.4401
C3	1.8363	2.7011		2.4160	1.5006	3.4477	3.4477	1.0929	1.0929	3.4401	2.2418
C4	2.6624	1.5006	2.4160		1.3274	2.1599	2.1599	3.1495	3.1495	1.0847	2.1266
C5	2.6624	2.4160	1.5006	1.3274		3.1495	3.1495	2.1599	2.1599	2.1266	1.0847
H6	2.4358	1.0929	3.4477	2.1599	3.1495		1.7682	4.3353	3.9583	2.6325	4.1119
H7	2.4358	1.0929	3.4477	2.1599	3.1495	1.7682		3.9583	4.3353	2.6325	4.1119
H8	2.4358	3.4477	1.0929	3.1495	2.1599	4.3353	3.9583		1.7682	4.1119	2.6325
H9	2.4358	3.4477	1.0929	3.1495	2.1599	3.9583	4.3353	1.7682		4.1119	2.6325
H10	3.7051	2.2418	3.4401	1.0847	2.1266	2.6325	2.6325	4.1119	4.1119		2.5206
H11	3.7051	3.4401	2.2418	2.1266	1.0847	4.1119	4.1119	2.6325	2.6325	2.5206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.410	S1	C2	H6	109.906
S1	C2	H7	109.906	S1	C3	C5	105.410
S1	C3	H8	109.906	S1	C3	H9	109.906
C2	S1	C3	94.696	C2	C4	C5	117.242
C2	C4	H10	119.388	C3	C5	C4	117.242
C3	C5	H11	119.388	C4	C2	H6	111.814
C4	C2	H7	111.814	C4	C5	H11	123.370
C5	C3	H8	111.814	C5	C3	H9	111.814
C5	C4	H10	123.370	H6	C2	H7	107.981
H8	C3	H9	107.981

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.158
2	C	-0.060
3	C	-0.060
4	C	-0.133
5	C	-0.133
6	H	0.084
7	H	0.084
8	H	0.084
9	H	0.084
10	H	0.103
11	H	0.103

<r²>	128.625
(<r²>)^1/2	11.341

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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