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	hartrees
Energy at 0K	-166.089042
Energy at 298.15K	-166.095793
Nuclear repulsion energy	143.473906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3095	24.55
2	A₁	3074	2955	0.01
3	A₁	1702	1636	7.16
4	A₁	1504	1445	7.57
5	A₁	1297	1247	0.24
6	A₁	1162	1117	0.10
7	A₁	963	925	1.25
8	A₁	673	647	3.55
9	A₁	504	484	0.02
10	A₂	3129	3007	0.00
11	A₂	1151	1107	0.00
12	A₂	992	954	0.00
13	A₂	953	916	0.00
14	A₂	379	364	0.00
15	B₁	3132	3010	41.98
16	B₁	1138	1094	13.42
17	B₁	910	874	0.28
18	B₁	699	671	80.10
19	B₁	121	117	5.52
20	B₂	3187	3063	4.38
21	B₂	3074	2954	77.45
22	B₂	1499	1441	3.18
23	B₂	1372	1319	6.71
24	B₂	1266	1217	8.48
25	B₂	995	957	11.69
26	B₂	822	790	1.14
27	B₂	599	576	0.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.293
C2	0.000	1.383	-0.024
C3	0.000	-1.383	-0.024
C4	0.000	0.674	-1.360
C5	0.000	-0.674	-1.360
H6	-0.891	2.005	0.115
H7	0.891	2.005	0.115
H8	0.891	-2.005	0.115
H9	-0.891	-2.005	0.115
H10	0.000	1.264	-2.275
H11	0.000	-1.264	-2.275

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.9097	1.9097	2.7378	2.7378	2.4907	2.4907	2.4907	2.4907	3.7855	3.7855
C2	1.9097		2.7658	1.5131	2.4527	1.0958	1.0958	3.5060	3.5060	2.2545	3.4746
C3	1.9097	2.7658		2.4527	1.5131	3.5060	3.5060	1.0958	1.0958	3.4746	2.2545
C4	2.7378	1.5131	2.4527		1.3473	2.1780	2.1780	3.1854	3.1854	1.0885	2.1424
C5	2.7378	2.4527	1.5131	1.3473		3.1854	3.1854	2.1780	2.1780	2.1424	1.0885
H6	2.4907	1.0958	3.5060	2.1780	3.1854		1.7827	4.3886	4.0102	2.6564	4.1463
H7	2.4907	1.0958	3.5060	2.1780	3.1854	1.7827		4.0102	4.3886	2.6564	4.1463
H8	2.4907	3.5060	1.0958	3.1854	2.1780	4.3886	4.0102		1.7827	4.1463	2.6564
H9	2.4907	3.5060	1.0958	3.1854	2.1780	4.0102	4.3886	1.7827		4.1463	2.6564
H10	3.7855	2.2545	3.4746	1.0885	2.1424	2.6564	2.6564	4.1463	4.1463		2.5274
H11	3.7855	3.4746	2.2545	2.1424	1.0885	4.1463	4.1463	2.6564	2.6564	2.5274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.651	S1	C2	H6	108.896
S1	C2	H7	108.896	S1	C3	C5	105.651
S1	C3	H8	108.896	S1	C3	H9	108.896
C2	S1	C3	92.793	C2	C4	C5	117.953
C2	C4	H10	119.223	C3	C5	C4	117.953
C3	C5	H11	119.223	C4	C2	H6	112.206
C4	C2	H7	112.206	C4	C5	H11	122.824
C5	C3	H8	112.206	C5	C3	H9	112.206
C5	C4	H10	122.824	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/LANL2DZ

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	0.123
2	C	-0.637
3	C	-0.637
4	C	-0.141
5	C	-0.141
6	H	0.245
7	H	0.245
8	H	0.245
9	H	0.245
10	H	0.227
11	H	0.227

	x	y	z
x	10.307	-0.001	0.000
y	-0.001	8.504	-0.004
z	0.000	-0.004	4.375

<r²>	116.231
(<r²>)^1/2	10.781

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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