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	hartrees
Energy at 0K	-550.060139
Energy at 298.15K	-550.066921
HF Energy	-549.644736
Nuclear repulsion energy	210.479697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3085	9.99
2	A₁	3128	2985	0.17
3	A₁	1673	1597	1.70
4	A₁	1567	1496	8.77
5	A₁	1314	1254	0.00
6	A₁	1209	1154	0.69
7	A₁	932	890	0.47
8	A₁	675	644	2.87
9	A₁	506	483	0.02
10	A₂	3182	3037	0.00
11	A₂	1202	1147	0.00
12	A₂	986	941	0.00
13	A₂	962	918	0.00
14	A₂	381	364	0.00
15	B₁	3184	3039	12.94
16	B₁	1194	1139	8.36
17	B₁	911	869	0.53
18	B₁	707	674	57.71
19	B₁	110	105	4.81
20	B₂	3204	3059	1.55
21	B₂	3128	2986	28.44
22	B₂	1570	1499	0.10
23	B₂	1417	1352	6.90
24	B₂	1284	1225	5.00
25	B₂	968	924	6.34
26	B₂	833	795	1.12
27	B₂	599	572	0.66

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.303
C2	0.000	1.392	-0.029
C3	0.000	-1.392	-0.029
C4	0.000	0.671	-1.366
C5	0.000	-0.671	-1.366
H6	-0.895	2.002	0.110
H7	0.895	2.002	0.110
H8	0.895	-2.002	0.110
H9	-0.895	-2.002	0.110
H10	0.000	1.262	-2.276
H11	0.000	-1.262	-2.276

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.9264	1.9264	2.7517	2.7517	2.4963	2.4963	2.4963	2.4963	3.7956	3.7956
C2	1.9264		2.7831	1.5184	2.4575	1.0922	1.0922	3.5119	3.5119	2.2510	3.4776
C3	1.9264	2.7831		2.4575	1.5184	3.5119	3.5119	1.0922	1.0922	3.4776	2.2510
C4	2.7517	1.5184	2.4575		1.3416	2.1793	2.1793	3.1812	3.1812	1.0861	2.1370
C5	2.7517	2.4575	1.5184	1.3416		3.1812	3.1812	2.1793	2.1793	2.1370	1.0861
H6	2.4963	1.0922	3.5119	2.1793	3.1812		1.7904	4.3853	4.0031	2.6537	4.1411
H7	2.4963	1.0922	3.5119	2.1793	3.1812	1.7904		4.0031	4.3853	2.6537	4.1411
H8	2.4963	3.5119	1.0922	3.1812	2.1793	4.3853	4.0031		1.7904	4.1411	2.6537
H9	2.4963	3.5119	1.0922	3.1812	2.1793	4.0031	4.3853	1.7904		4.1411	2.6537
H10	3.7956	2.2510	3.4776	1.0861	2.1370	2.6537	2.6537	4.1411	4.1411		2.5247
H11	3.7956	3.4776	2.2510	2.1370	1.0861	4.1411	4.1411	2.6537	2.6537	2.5247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.415	S1	C2	H6	108.389
S1	C2	H7	108.389	S1	C3	C5	105.415
S1	C3	H8	108.389	S1	C3	H9	108.389
C2	S1	C3	92.496	C2	C4	C5	118.337
C2	C4	H10	118.661	C3	C5	C4	118.337
C3	C5	H11	118.661	C4	C2	H6	112.154
C4	C2	H7	112.154	C4	C5	H11	123.002
C5	C3	H8	112.154	C5	C3	H9	112.154
C5	C4	H10	123.002	H6	C2	H7	110.101
H8	C3	H9	110.101

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

using model chemistry: MP2/3-21G

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	ESP
1	S	0.228	-0.310
2	C	-0.626	0.083
3	C	-0.626	0.083
4	C	-0.156	-0.212
5	C	-0.156	-0.212
6	H	0.231	0.068
7	H	0.231	0.070
8	H	0.231	0.070
9	H	0.231	0.068
10	H	0.206	0.146
11	H	0.206	0.146

	x	y	z	Total
	0.000	0.000	-2.228	2.228
CHELPG
AIM
ESP	0.014	0.000	-2.216	2.216

	x	y	z
x	8.091	-0.000	0.000
y	-0.000	9.323	-0.000
z	0.000	-0.000	4.294

<r²>	134.899
(<r²>)^1/2	11.615

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

using model chemistry: MP2/3-21G

States and conformations

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