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	hartrees
Energy at 0K	-554.191875
Energy at 298.15K	-554.198634
HF Energy	-554.191875
Nuclear repulsion energy	216.140586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3125	9.50
2	A	3137	3093	3.40
3	A	3080	3037	13.99
4	A	3017	2975	47.68
5	A	3001	2959	10.14
6	A	2936	2895	47.92
7	A	1593	1571	16.37
8	A	1458	1438	1.13
9	A	1444	1424	1.63
10	A	1309	1290	0.41
11	A	1295	1277	4.58
12	A	1251	1234	14.22
13	A	1174	1157	1.69
14	A	1120	1105	0.86
15	A	1097	1082	0.85
16	A	994	980	4.95
17	A	974	960	3.11
18	A	897	884	2.60
19	A	888	875	1.05
20	A	839	828	2.21
21	A	771	761	20.75
22	A	673	663	17.73
23	A	650	641	33.92
24	A	630	622	8.12
25	A	491	485	0.39
26	A	401	396	2.27
27	A	147	145	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	-1.272	0.193
H2	-0.061	-1.553	1.249
H3	0.107	-2.156	-0.417
C4	-1.400	-0.556	-0.163
H5	-2.225	-0.950	0.441
H6	-1.664	-0.732	-1.218
C7	0.122	1.279	0.074
H8	0.508	2.289	0.148
C9	-1.166	0.918	0.060
H10	-1.982	1.631	0.120
S11	1.280	-0.047	-0.082

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0937	1.0906	1.5393	2.1787	2.1852	2.5621	3.6104	2.4463	3.4686	1.8545
H2	1.0937		1.7805	2.1865	2.3874	3.0544	3.0712	4.0369	2.9567	3.8858	2.4163
H3	1.0906	1.7805		2.2122	2.7618	2.4090	3.4697	4.4986	3.3610	4.3575	2.4367
C4	1.5393	2.1865	2.2122		1.0956	1.1012	2.3958	3.4395	1.5093	2.2803	2.7292
H5	2.1787	2.3874	2.7618	1.0956		1.7643	3.2574	4.2477	2.1812	2.6116	3.6570
H6	2.1852	3.0544	2.4090	1.1012	1.7643		2.9834	3.9629	2.1451	2.7330	3.2290
C7	2.5621	3.0712	3.4697	2.3958	3.2574	2.9834		1.0838	1.3374	2.1339	1.7670
H8	3.6104	4.0369	4.4986	3.4395	4.2477	3.9629	1.0838		2.1648	2.5753	2.4710
C9	2.4463	2.9567	3.3610	1.5093	2.1812	2.1451	1.3374	2.1648		1.0851	2.6330
H10	3.4686	3.8858	4.3575	2.2803	2.6116	2.7330	2.1339	2.5753	1.0851		3.6736
S11	1.8545	2.4163	2.4367	2.7292	3.6570	3.2290	1.7670	2.4710	2.6330	3.6736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.428	C1	C4	H6	110.536
C1	C4	C9	106.627	C1	S11	C7	90.236
H2	C1	H3	109.068	H2	C1	C4	110.816
H2	C1	S11	107.401	H3	C1	C4	113.432
H3	C1	S11	109.237	C4	C1	S11	106.684
C4	C9	C7	114.400	C4	C9	H10	122.311
H5	C4	H6	106.916	H5	C4	C9	112.820
H6	C4	C9	109.548	C7	C9	H10	123.067
H8	C7	C9	126.475	H8	C7	S11	118.413
C9	C7	S11	115.108

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

using model chemistry: B97D3/cc-pVTZ

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	-0.132
2	H	0.096
3	H	0.094
4	C	-0.107
5	H	0.078
6	H	0.080
7	C	-0.117
8	H	0.107
9	C	-0.152
10	H	0.110
11	S	-0.056

	x	y	z	Total
	-1.487	-0.420	0.157	1.553
CHELPG
AIM
ESP

	x	y	z
x	11.511	0.039	-0.110
y	0.039	9.882	0.094
z	-0.110	0.094	6.438

<r²>	128.344
(<r²>)^1/2	11.329

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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