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	hartrees
Energy at 0K	-554.187477
Energy at 298.15K	-554.194247
HF Energy	-554.187477
Nuclear repulsion energy	216.492584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3122	8.07
2	A	3132	3091	2.88
3	A	3072	3032	12.25
4	A	3010	2971	40.92
5	A	2991	2953	13.66
6	A	2928	2889	46.16
7	A	1584	1563	18.94
8	A	1456	1437	1.57
9	A	1442	1423	2.22
10	A	1306	1289	0.44
11	A	1292	1276	4.52
12	A	1250	1234	14.22
13	A	1170	1155	1.81
14	A	1118	1104	0.99
15	A	1096	1082	0.89
16	A	992	980	5.42
17	A	972	959	3.57
18	A	896	885	2.53
19	A	889	877	0.95
20	A	840	829	1.89
21	A	773	763	22.34
22	A	672	664	18.32
23	A	650	642	31.63
24	A	633	625	13.35
25	A	492	486	0.39
26	A	402	397	1.92
27	A	157	155	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	-1.268	0.200
H2	-0.061	-1.535	1.261
H3	0.115	-2.159	-0.398
C4	-1.396	-0.559	-0.169
H5	-2.226	-0.959	0.423
H6	-1.645	-0.730	-1.228
C7	0.123	1.276	0.076
H8	0.508	2.287	0.152
C9	-1.167	0.916	0.062
H10	-1.984	1.627	0.125
S11	1.275	-0.045	-0.085

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0944	1.0909	1.5401	2.1805	2.1863	2.5551	3.6031	2.4431	3.4660	1.8468
H2	1.0944		1.7811	2.1863	2.3922	3.0583	3.0565	4.0201	2.9438	3.8715	2.4117
H3	1.0909	1.7811		2.2133	2.7566	2.4150	3.4683	4.4973	3.3633	4.3609	2.4317
C4	1.5401	2.1863	2.2133		1.0956	1.1015	2.3943	3.4384	1.5099	2.2825	2.7213
H5	2.1805	2.3922	2.7566	1.0956		1.7656	3.2609	4.2523	2.1832	2.6144	3.6543
H6	2.1863	3.0583	2.4150	1.1015	1.7656		2.9749	3.9545	2.1452	2.7387	3.2100
C7	2.5551	3.0565	3.4683	2.3943	3.2609	2.9749		1.0840	1.3388	2.1359	1.7610
H8	3.6031	4.0201	4.4973	3.4384	4.2523	3.9545	1.0840		2.1659	2.5773	2.4666
C9	2.4431	2.9438	3.3633	1.5099	2.1832	2.1452	1.3388	2.1659		1.0852	2.6283
H10	3.4660	3.8715	4.3609	2.2825	2.6144	2.7387	2.1359	2.5773	1.0852		3.6690
S11	1.8468	2.4117	2.4317	2.7213	3.6543	3.2100	1.7610	2.4666	2.6283	3.6690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.438	C1	C4	H6	110.609
C1	C4	C9	106.492	C1	S11	C7	90.343
H2	C1	H3	109.109	H2	C1	C4	110.871
H2	C1	S11	107.417	H3	C1	C4	113.461
H3	C1	S11	109.202	C4	C1	S11	106.572
C4	C9	C7	114.291	C4	C9	H10	122.369
H5	C4	H6	106.953	H5	C4	C9	112.816
H6	C4	C9	109.570	C7	C9	H10	123.108
H8	C7	C9	126.505	H8	C7	S11	118.424
C9	C7	S11	115.065

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.229
2	H	0.142
3	H	0.128
4	C	0.030
5	H	0.116
6	H	0.130
7	C	0.033
8	H	0.113
9	C	-0.188
10	H	0.113
11	S	-0.388

	x	y	z	Total
	-1.499	-0.459	0.153	1.575
CHELPG
AIM
ESP

	x	y	z
x	12.211	-0.071	-0.099
y	-0.071	10.389	0.120
z	-0.099	0.120	7.912

<r²>	128.129
(<r²>)^1/2	11.319

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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