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	hartrees
Energy at 0K	-551.395860
Energy at 298.15K	-551.402616
Nuclear repulsion energy	211.315501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3097	11.76
2	A₁	3084	2976	0.19
3	A₁	1711	1651	3.25
4	A₁	1527	1473	9.89
5	A₁	1293	1247	0.05
6	A₁	1186	1145	0.59
7	A₁	939	906	0.62
8	A₁	669	645	4.24
9	A₁	505	488	0.07
10	A₂	3129	3019	0.00
11	A₂	1184	1142	0.00
12	A₂	989	954	0.00
13	A₂	935	902	0.00
14	A₂	378	364	0.00
15	B₁	3132	3022	15.36
16	B₁	1173	1131	8.10
17	B₁	880	849	0.44
18	B₁	695	671	60.24
19	B₁	119	114	5.40
20	B₂	3184	3072	1.61
21	B₂	3084	2976	38.74
22	B₂	1526	1473	0.53
23	B₂	1396	1347	5.20
24	B₂	1257	1213	5.15
25	B₂	968	934	9.63
26	B₂	832	803	1.09
27	B₂	591	570	0.98

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.299
C2	0.000	1.384	-0.032
C3	0.000	-1.384	-0.032
C4	0.000	0.665	-1.359
C5	0.000	-0.665	-1.359
H6	-0.894	1.998	0.109
H7	0.894	1.998	0.109
H8	0.894	-1.998	0.109
H9	-0.894	-1.998	0.109
H10	0.000	1.256	-2.269
H11	0.000	-1.256	-2.269

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.9206	1.9206	2.7404	2.7404	2.4914	2.4914	2.4914	2.4914	3.7832	3.7832
C2	1.9206		2.7685	1.5092	2.4418	1.0930	1.0930	3.5009	3.5009	2.2409	3.4609
C3	1.9206	2.7685		2.4418	1.5092	3.5009	3.5009	1.0930	1.0930	3.4609	2.2409
C4	2.7404	1.5092	2.4418		1.3310	2.1743	2.1743	3.1695	3.1695	1.0851	2.1264
C5	2.7404	2.4418	1.5092	1.3310		3.1695	3.1695	2.1743	2.1743	2.1264	1.0851
H6	2.4914	1.0930	3.5009	2.1743	3.1695		1.7872	4.3770	3.9955	2.6463	4.1282
H7	2.4914	1.0930	3.5009	2.1743	3.1695	1.7872		3.9955	4.3770	2.6463	4.1282
H8	2.4914	3.5009	1.0930	3.1695	2.1743	4.3770	3.9955		1.7872	4.1282	2.6463
H9	2.4914	3.5009	1.0930	3.1695	2.1743	3.9955	4.3770	1.7872		4.1282	2.6463
H10	3.7832	2.2409	3.4609	1.0851	2.1264	2.6463	2.6463	4.1282	4.1282		2.5126
H11	3.7832	3.4609	2.2409	2.1264	1.0851	4.1282	4.1282	2.6463	2.6463	2.5126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.443	S1	C2	H6	108.381
S1	C2	H7	108.381	S1	C3	C5	105.443
S1	C3	H8	108.381	S1	C3	H9	108.381
C2	S1	C3	92.233	C2	C4	C5	118.441
C2	C4	H10	118.573	C3	C5	C4	118.441
C3	C5	H11	118.573	C4	C2	H6	112.364
C4	C2	H7	112.364	C4	C5	H11	122.986
C5	C3	H8	112.364	C5	C3	H9	112.364
C5	C4	H10	122.986	H6	C2	H7	109.680
H8	C3	H9	109.680

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	ESP
1	S	0.232	-0.305
2	C	-0.649	0.054
3	C	-0.649	0.054
4	C	-0.146	-0.217
5	C	-0.146	-0.217
6	H	0.239	0.081
7	H	0.239	0.082
8	H	0.239	0.082
9	H	0.239	0.081
10	H	0.201	0.153
11	H	0.201	0.153

	x	y	z	Total
	0.000	0.000	-2.267	2.267
CHELPG
AIM
ESP	0.014	0.000	-2.254	2.254

	x	y	z
x	8.268	0.001	0.001
y	0.001	9.699	-0.000
z	0.001	-0.000	4.357

<r²>	133.510
(<r²>)^1/2	11.555

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-)