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	hartrees
Energy at 0K	-551.502943
Energy at 298.15K	-551.509728
Nuclear repulsion energy	214.050206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3094	12.84
2	A₁	3056	2940	0.46
3	A₁	1710	1645	3.08
4	A₁	1537	1479	9.46
5	A₁	1304	1254	0.29
6	A₁	1184	1139	0.68
7	A₁	938	902	0.14
8	A₁	698	672	3.32
9	A₁	526	506	0.02
10	A₂	3090	2973	0.00
11	A₂	1196	1151	0.00
12	A₂	992	954	0.00
13	A₂	961	924	0.00
14	A₂	379	364	0.00
15	B₁	3092	2975	19.51
16	B₁	1180	1135	8.28
17	B₁	911	877	0.08
18	B₁	698	672	60.32
19	B₁	104	100	4.44
20	B₂	3190	3069	1.89
21	B₂	3056	2940	51.56
22	B₂	1536	1478	0.20
23	B₂	1391	1338	4.43
24	B₂	1275	1227	3.59
25	B₂	960	924	9.09
26	B₂	838	806	0.22
27	B₂	623	599	0.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.265
C2	0.000	1.358	-0.003
C3	0.000	-1.358	-0.003
C4	0.000	0.665	-1.350
C5	0.000	-0.665	-1.350
H6	-0.890	1.985	0.126
H7	0.890	1.985	0.126
H8	0.890	-1.985	0.126
H9	-0.890	-1.985	0.126
H10	0.000	1.267	-2.253
H11	0.000	-1.267	-2.253

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8583	1.8583	2.6986	2.6986	2.4549	2.4549	2.4549	2.4549	3.7390	3.7390
C2	1.8583		2.7166	1.5150	2.4310	1.0956	1.0956	3.4616	3.4616	2.2516	3.4571
C3	1.8583	2.7166		2.4310	1.5150	3.4616	3.4616	1.0956	1.0956	3.4571	2.2516
C4	2.6986	1.5150	2.4310		1.3305	2.1707	2.1707	3.1612	3.1612	1.0845	2.1323
C5	2.6986	2.4310	1.5150	1.3305		3.1612	3.1612	2.1707	2.1707	2.1323	1.0845
H6	2.4549	1.0956	3.4616	2.1707	3.1612		1.7792	4.3496	3.9691	2.6395	4.1257
H7	2.4549	1.0956	3.4616	2.1707	3.1612	1.7792		3.9691	4.3496	2.6395	4.1257
H8	2.4549	3.4616	1.0956	3.1612	2.1707	4.3496	3.9691		1.7792	4.1257	2.6395
H9	2.4549	3.4616	1.0956	3.1612	2.1707	3.9691	4.3496	1.7792		4.1257	2.6395
H10	3.7390	2.2516	3.4571	1.0845	2.1323	2.6395	2.6395	4.1257	4.1257		2.5331
H11	3.7390	3.4571	2.2516	2.1323	1.0845	4.1257	4.1257	2.6395	2.6395	2.5331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.812	S1	C2	H6	109.708
S1	C2	H7	109.708	S1	C3	C5	105.812
S1	C3	H8	109.708	S1	C3	H9	109.708
C2	S1	C3	93.930	C2	C4	C5	117.223
C2	C4	H10	119.105	C3	C5	C4	117.223
C3	C5	H11	119.105	C4	C2	H6	111.498
C4	C2	H7	111.498	C4	C5	H11	123.672
C5	C3	H8	111.498	C5	C3	H9	111.498
C5	C4	H10	123.672	H6	C2	H7	108.583
H8	C3	H9	108.583

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

using model chemistry: B3LYP/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
1	S	0.165
2	C	-0.577
3	C	-0.577
4	C	-0.161
5	C	-0.161
6	H	0.229
7	H	0.229
8	H	0.229
9	H	0.229
10	H	0.198
11	H	0.198

	x	y	z
x	8.040	-0.000	-0.001
y	-0.000	9.557	0.001
z	-0.001	0.001	4.595

<r²>	130.478
(<r²>)^1/2	11.423

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

using model chemistry: B3LYP/3-21G*

States and conformations

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