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	hartrees
Energy at 0K	-552.547277
Energy at 298.15K	-552.554367
HF Energy	-552.547277
Nuclear repulsion energy	217.081883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3335	3017	18.91
2	A₁	3188	2884	0.54
3	A₁	1842	1666	11.04
4	A₁	1618	1463	4.85
5	A₁	1418	1283	0.56
6	A₁	1236	1118	0.92
7	A₁	1009	913	0.39
8	A₁	775	701	3.64
9	A₁	555	502	0.01
10	A₂	3221	2914	0.00
11	A₂	1260	1139	0.00
12	A₂	1096	991	0.00
13	A₂	1034	935	0.00
14	A₂	421	381	0.00
15	B₁	3222	2915	20.33
16	B₁	1241	1122	13.68
17	B₁	999	904	4.09
18	B₁	753	681	49.58
19	B₁	112	101	4.92
20	B₂	3310	2994	6.40
21	B₂	3188	2884	85.13
22	B₂	1614	1460	0.01
23	B₂	1488	1346	3.88
24	B₂	1378	1247	5.07
25	B₂	1033	935	9.88
26	B₂	893	808	1.77
27	B₂	700	633	0.41

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.240
C2	0.000	1.344	0.004
C3	0.000	-1.344	0.004
C4	0.000	0.656	-1.330
C5	0.000	-0.656	-1.330
H6	-0.875	1.966	0.134
H7	0.875	1.966	0.134
H8	0.875	-1.966	0.134
H9	-0.875	-1.966	0.134
H10	0.000	1.243	-2.230
H11	0.000	-1.243	-2.230

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8262	1.8262	2.6526	2.6526	2.4197	2.4197	2.4197	2.4197	3.6860	3.6860
C2	1.8262		2.6876	1.5004	2.4038	1.0818	1.0818	3.4259	3.4259	2.2358	3.4174
C3	1.8262	2.6876		2.4038	1.5004	3.4259	3.4259	1.0818	1.0818	3.4174	2.2358
C4	2.6526	1.5004	2.4038		1.3123	2.1504	2.1504	3.1279	3.1279	1.0742	2.1013
C5	2.6526	2.4038	1.5004	1.3123		3.1279	3.1279	2.1504	2.1504	2.1013	1.0742
H6	2.4197	1.0818	3.4259	2.1504	3.1279		1.7509	4.3038	3.9316	2.6224	4.0802
H7	2.4197	1.0818	3.4259	2.1504	3.1279	1.7509		3.9316	4.3038	2.6224	4.0802
H8	2.4197	3.4259	1.0818	3.1279	2.1504	4.3038	3.9316		1.7509	4.0802	2.6224
H9	2.4197	3.4259	1.0818	3.1279	2.1504	3.9316	4.3038	1.7509		4.0802	2.6224
H10	3.6860	2.2358	3.4174	1.0742	2.1013	2.6224	2.6224	4.0802	4.0802		2.4853
H11	3.6860	3.4174	2.2358	2.1013	1.0742	4.0802	4.0802	2.6224	2.6224	2.4853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.344	S1	C2	H6	109.970
S1	C2	H7	109.970	S1	C3	C5	105.344
S1	C3	H8	109.970	S1	C3	H9	109.970
C2	S1	C3	94.756	C2	C4	C5	117.278
C2	C4	H10	119.633	C3	C5	C4	117.278
C3	C5	H11	119.633	C4	C2	H6	111.750
C4	C2	H7	111.750	C4	C5	H11	123.089
C5	C3	H8	111.750	C5	C3	H9	111.750
C5	C4	H10	123.089	H6	C2	H7	108.048
H8	C3	H9	108.048

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

using model chemistry: HF/daug-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	S	-0.572
2	C	-0.473
3	C	-0.473
4	C	-0.580
5	C	-0.580
6	H	0.337
7	H	0.337
8	H	0.337
9	H	0.337
10	H	0.665
11	H	0.665

<r²>	127.877
(<r²>)^1/2	11.308

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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