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	hartrees
Energy at 0K	-552.544346
Energy at 298.15K	-552.551443
HF Energy	-552.544346
Nuclear repulsion energy	217.280155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3337	3025	20.10
2	A₁	3189	2890	0.26
3	A₁	1846	1673	9.60
4	A₁	1618	1467	4.62
5	A₁	1419	1286	0.36
6	A₁	1237	1122	0.91
7	A₁	1010	915	0.33
8	A₁	777	704	3.32
9	A₁	556	504	0.02
10	A₂	3221	2920	0.00
11	A₂	1260	1142	0.00
12	A₂	1096	993	0.00
13	A₂	1034	937	0.00
14	A₂	420	381	0.00
15	B₁	3223	2921	26.58
16	B₁	1241	1124	14.98
17	B₁	1000	906	3.42
18	B₁	753	683	48.98
19	B₁	110	100	4.34
20	B₂	3312	3002	6.55
21	B₂	3189	2891	87.99
22	B₂	1614	1463	0.07
23	B₂	1488	1349	3.73
24	B₂	1379	1250	5.82
25	B₂	1034	937	9.71
26	B₂	893	810	1.58
27	B₂	702	636	0.33

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.238
C2	0.000	1.342	0.005
C3	0.000	-1.342	0.005
C4	0.000	0.656	-1.329
C5	0.000	-0.656	-1.329
H6	-0.876	1.964	0.135
H7	0.876	1.964	0.135
H8	0.876	-1.964	0.135
H9	-0.876	-1.964	0.135
H10	0.000	1.243	-2.228
H11	0.000	-1.243	-2.228

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8224	1.8224	2.6490	2.6490	2.4169	2.4169	2.4169	2.4169	3.6819	3.6819
C2	1.8224		2.6840	1.4998	2.4019	1.0819	1.0819	3.4226	3.4226	2.2349	3.4159
C3	1.8224	2.6840		2.4019	1.4998	3.4226	3.4226	1.0819	1.0819	3.4159	2.2349
C4	2.6490	1.4998	2.4019		1.3114	2.1495	2.1495	3.1261	3.1261	1.0741	2.1010
C5	2.6490	2.4019	1.4998	1.3114		3.1261	3.1261	2.1495	2.1495	2.1010	1.0741
H6	2.4169	1.0819	3.4226	2.1495	3.1261		1.7510	4.3010	3.9284	2.6208	4.0787
H7	2.4169	1.0819	3.4226	2.1495	3.1261	1.7510		3.9284	4.3010	2.6208	4.0787
H8	2.4169	3.4226	1.0819	3.1261	2.1495	4.3010	3.9284		1.7510	4.0787	2.6208
H9	2.4169	3.4226	1.0819	3.1261	2.1495	3.9284	4.3010	1.7510		4.0787	2.6208
H10	3.6819	2.2349	3.4159	1.0741	2.1010	2.6208	2.6208	4.0787	4.0787		2.4864
H11	3.6819	3.4159	2.2349	2.1010	1.0741	4.0787	4.0787	2.6208	2.6208	2.4864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.344	S1	C2	H6	110.012
S1	C2	H7	110.012	S1	C3	C5	105.344
S1	C3	H8	110.012	S1	C3	H9	110.012
C2	S1	C3	94.848	C2	C4	C5	117.232
C2	C4	H10	119.608	C3	C5	C4	117.232
C3	C5	H11	119.608	C4	C2	H6	111.713
C4	C2	H7	111.713	C4	C5	H11	123.160
C5	C3	H8	111.713	C5	C3	H9	111.713
C5	C4	H10	123.160	H6	C2	H7	108.040
H8	C3	H9	108.040

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

using model chemistry: HF/Def2TZVPP

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	-0.097
2	C	-0.035
3	C	-0.035
4	C	-0.135
5	C	-0.135
6	H	0.068
7	H	0.068
8	H	0.068
9	H	0.068
10	H	0.082
11	H	0.082

<r²>	127.616
(<r²>)^1/2	11.297

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

using model chemistry: HF/Def2TZVPP

States and conformations

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