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	hartrees
Energy at 0K	-553.894356
Energy at 298.15K	-553.901000
HF Energy	-553.894356
Nuclear repulsion energy	215.422167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3080	16.00
2	A₁	2955	2919	0.26
3	A₁	1656	1636	8.24
4	A₁	1430	1413	6.98
5	A₁	1240	1225	0.03
6	A₁	1102	1088	0.44
7	A₁	947	935	0.11
8	A₁	700	692	1.85
9	A₁	501	495	0.00
10	A₂	2983	2947	0.00
11	A₂	1105	1092	0.00
12	A₂	936	924	0.00
13	A₂	915	904	0.00
14	A₂	372	367	0.00
15	B₁	2985	2949	16.36
16	B₁	1089	1076	12.01
17	B₁	865	855	0.27
18	B₁	657	649	45.29
19	B₁	95	94	3.41
20	B₂	3095	3058	3.57
21	B₂	2955	2919	70.29
22	B₂	1426	1409	0.19
23	B₂	1319	1303	2.23
24	B₂	1199	1185	5.93
25	B₂	952	941	10.01
26	B₂	800	790	0.29
27	B₂	626	619	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.247
C2	0.000	1.352	0.002
C3	0.000	-1.352	0.002
C4	0.000	0.667	-1.335
C5	0.000	-0.667	-1.335
H6	-0.889	1.986	0.135
H7	0.889	1.986	0.135
H8	0.889	-1.986	0.135
H9	-0.889	-1.986	0.135
H10	0.000	1.268	-2.246
H11	0.000	-1.268	-2.246

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8372	1.8372	2.6663	2.6663	2.4435	2.4435	2.4435	2.4435	3.7159	3.7159
C2	1.8372		2.7034	1.5022	2.4215	1.1001	1.1001	3.4567	3.4567	2.2500	3.4525
C3	1.8372	2.7034		2.4215	1.5022	3.4567	3.4567	1.1001	1.1001	3.4525	2.2500
C4	2.6663	1.5022	2.4215		1.3342	2.1657	2.1657	3.1607	3.1607	1.0917	2.1391
C5	2.6663	2.4215	1.5022	1.3342		3.1607	3.1607	2.1657	2.1657	2.1391	1.0917
H6	2.4435	1.1001	3.4567	2.1657	3.1607		1.7779	4.3520	3.9722	2.6410	4.1292
H7	2.4435	1.1001	3.4567	2.1657	3.1607	1.7779		3.9722	4.3520	2.6410	4.1292
H8	2.4435	3.4567	1.1001	3.1607	2.1657	4.3520	3.9722		1.7779	4.1292	2.6410
H9	2.4435	3.4567	1.1001	3.1607	2.1657	3.9722	4.3520	1.7779		4.1292	2.6410
H10	3.7159	2.2500	3.4525	1.0917	2.1391	2.6410	2.6410	4.1292	4.1292		2.5365
H11	3.7159	3.4525	2.2500	2.1391	1.0917	4.1292	4.1292	2.6410	2.6410	2.5365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.521	S1	C2	H6	110.040
S1	C2	H7	110.040	S1	C3	C5	105.521
S1	C3	H8	110.040	S1	C3	H9	110.040
C2	S1	C3	94.736	C2	C4	C5	117.111
C2	C4	H10	119.478	C3	C5	C4	117.111
C3	C5	H11	119.478	C4	C2	H6	111.720
C4	C2	H7	111.720	C4	C5	H11	123.411
C5	C3	H8	111.720	C5	C3	H9	111.720
C5	C4	H10	123.411	H6	C2	H7	107.808
H8	C3	H9	107.808

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

using model chemistry: PBEPBE/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	-0.159
2	C	-0.071
3	C	-0.071
4	C	-0.139
5	C	-0.139
6	H	0.096
7	H	0.096
8	H	0.096
9	H	0.096
10	H	0.097
11	H	0.097

<r²>	129.191
(<r²>)^1/2	11.366

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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