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	hartrees
Energy at 0K	-554.155344
Energy at 298.15K	-554.162092
Nuclear repulsion energy	211.484627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3096	25.05
2	A₁	3074	2955	0.11
3	A₁	1702	1636	7.01
4	A₁	1504	1446	7.15
5	A₁	1297	1246	0.32
6	A₁	1161	1116	0.09
7	A₁	963	926	1.24
8	A₁	673	647	3.32
9	A₁	505	485	0.03
10	A₂	3129	3008	0.00
11	A₂	1150	1106	0.00
12	A₂	992	954	0.00
13	A₂	954	917	0.00
14	A₂	379	364	0.00
15	B₁	3132	3011	41.26
16	B₁	1136	1092	12.15
17	B₁	909	874	0.42
18	B₁	699	672	78.52
19	B₁	120	115	5.39
20	B₂	3188	3064	4.62
21	B₂	3074	2955	77.87
22	B₂	1499	1441	2.95
23	B₂	1372	1319	6.63
24	B₂	1263	1215	9.42
25	B₂	995	956	11.91
26	B₂	821	789	1.32
27	B₂	595	572	0.40

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.290
C2	0.000	1.381	-0.021
C3	0.000	-1.381	-0.021
C4	0.000	0.674	-1.359
C5	0.000	-0.674	-1.359
H6	-0.891	2.003	0.118
H7	0.891	2.003	0.118
H8	0.891	-2.003	0.118
H9	-0.891	-2.003	0.118
H10	0.000	1.264	-2.273
H11	0.000	-1.264	-2.273

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.9044	1.9044	2.7329	2.7329	2.4858	2.4858	2.4858	2.4858	3.7806	3.7806
C2	1.9044		2.7623	1.5130	2.4517	1.0957	1.0957	3.5024	3.5024	2.2549	3.4740
C3	1.9044	2.7623		2.4517	1.5130	3.5024	3.5024	1.0957	1.0957	3.4740	2.2549
C4	2.7329	1.5130	2.4517		1.3474	2.1779	2.1779	3.1845	3.1845	1.0885	2.1427
C5	2.7329	2.4517	1.5130	1.3474		3.1845	3.1845	2.1779	2.1779	2.1427	1.0885
H6	2.4858	1.0957	3.5024	2.1779	3.1845		1.7825	4.3848	4.0061	2.6570	4.1459
H7	2.4858	1.0957	3.5024	2.1779	3.1845	1.7825		4.0061	4.3848	2.6570	4.1459
H8	2.4858	3.5024	1.0957	3.1845	2.1779	4.3848	4.0061		1.7825	4.1459	2.6570
H9	2.4858	3.5024	1.0957	3.1845	2.1779	4.0061	4.3848	1.7825		4.1459	2.6570
H10	3.7806	2.2549	3.4740	1.0885	2.1427	2.6570	2.6570	4.1459	4.1459		2.5282
H11	3.7806	3.4740	2.2549	2.1427	1.0885	4.1459	4.1459	2.6570	2.6570	2.5282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.633	S1	C2	H6	108.900
S1	C2	H7	108.900	S1	C3	C5	105.633
S1	C3	H8	108.900	S1	C3	H9	108.900
C2	S1	C3	92.979	C2	C4	C5	117.878
C2	C4	H10	119.274	C3	C5	C4	117.878
C3	C5	H11	119.274	C4	C2	H6	112.211
C4	C2	H7	112.211	C4	C5	H11	122.848
C5	C3	H8	112.211	C5	C3	H9	112.211
C5	C4	H10	122.848	H6	C2	H7	108.858
H8	C3	H9	108.858

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

using model chemistry: B3LYP/SDD

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	0.132
2	C	-0.638
3	C	-0.638
4	C	-0.137
5	C	-0.137
6	H	0.242
7	H	0.242
8	H	0.242
9	H	0.242
10	H	0.225
11	H	0.225

	x	y	z
x	8.358	0.002	0.003
y	0.002	10.302	-0.002
z	0.003	-0.002	4.618

<r²>	133.075
(<r²>)^1/2	11.536

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

using model chemistry: B3LYP/SDD

States and conformations

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