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	hartrees
Energy at 0K	-552.340828
Energy at 298.15K	-552.347670
Nuclear repulsion energy	218.336977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3118	1.50
2	A	3131	3093	0.45
3	A	3071	3034	3.73
4	A	3014	2977	14.19
5	A	2983	2946	16.21
6	A	2912	2876	31.17
7	A	1613	1593	15.30
8	A	1405	1388	5.15
9	A	1389	1372	7.96
10	A	1292	1276	1.55
11	A	1273	1257	3.27
12	A	1228	1213	20.31
13	A	1158	1144	4.37
14	A	1106	1093	0.84
15	A	1068	1055	2.42
16	A	1008	996	5.60
17	A	968	956	5.78
18	A	929	917	3.66
19	A	874	863	0.99
20	A	844	833	3.57
21	A	789	779	30.38
22	A	677	669	4.24
23	A	666	658	16.82
24	A	633	625	49.95
25	A	491	485	1.33
26	A	410	405	3.43
27	A	195	193	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.077	-1.240	0.233
H2	-0.082	-1.431	1.319
H3	0.132	-2.177	-0.300
C4	-1.362	-0.564	-0.196
H5	-2.228	-0.995	0.332
H6	-1.539	-0.714	-1.282
C7	0.112	1.265	0.087
H8	0.494	2.283	0.175
C9	-1.168	0.892	0.070
H10	-1.997	1.599	0.138
S11	1.262	-0.043	-0.097

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.1024	1.0981	1.5142	2.1671	2.1701	2.5169	3.5701	2.4007	3.4288	1.8269
H2	1.1024		1.7955	2.1646	2.4018	3.0661	2.9706	3.9291	2.8522	3.7739	2.3960
H3	1.0981	1.7955		2.2013	2.7143	2.4285	3.4643	4.5004	3.3537	4.3571	2.4238
C4	1.5142	2.1646	2.2013		1.1021	1.1101	2.3663	3.4190	1.4929	2.2790	2.6776
H5	2.1671	2.4018	2.7143	1.1021		1.7772	3.2624	4.2638	2.1802	2.6117	3.6433
H6	2.1701	3.0661	2.4285	1.1101	1.7772		2.9185	3.9036	2.1319	2.7524	3.1147
C7	2.5169	2.9706	3.4643	2.3663	3.2624	2.9185		1.0909	1.3332	2.1353	1.7517
H8	3.5701	3.9291	4.5004	3.4190	4.2638	3.9036	1.0909		2.1697	2.5829	2.4648
C9	2.4007	2.8522	3.3537	1.4929	2.1802	2.1319	1.3332	2.1697		1.0916	2.6091
H10	3.4288	3.7739	4.3571	2.2790	2.6117	2.7524	2.1353	2.5829	1.0916		3.6568
S11	1.8269	2.3960	2.4238	2.6776	3.6433	3.1147	1.7517	2.4648	2.6091	3.6568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.868	C1	C4	H6	110.622
C1	C4	C9	105.939	C1	S11	C7	89.362
H2	C1	H3	109.361	H2	C1	C4	110.648
H2	C1	S11	107.153	H3	C1	C4	113.894
H3	C1	S11	109.378	C4	C1	S11	106.147
C4	C9	C7	113.595	C4	C9	H10	122.966
H5	C4	H6	106.900	H5	C4	C9	113.459
H6	C4	C9	109.083	C7	C9	H10	123.135
H8	C7	C9	126.752	H8	C7	S11	118.387
C9	C7	S11	114.837

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)

using model chemistry: LSDA/6-311G**

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	C	-0.494
2	H	0.205
3	H	0.201
4	C	-0.307
5	H	0.170
6	H	0.178
7	C	-0.294
8	H	0.170
9	C	-0.136
10	H	0.139
11	S	0.167

	x	y	z	Total
	-1.537	-0.407	0.220	1.605
CHELPG
AIM
ESP

	x	y	z
x	11.181	0.056	-0.176
y	0.056	9.323	0.122
z	-0.176	0.122	5.905

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6S (Thiophene, 2,3-dihydro-)

using model chemistry: LSDA/6-311G**

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)