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	hartrees
Energy at 0K	-554.126205
Energy at 298.15K	-554.132971
Nuclear repulsion energy	215.342261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3095	14.25
2	A₁	3037	2931	0.12
3	A₁	1726	1666	6.89
4	A₁	1454	1404	5.61
5	A₁	1277	1232	0.20
6	A₁	1126	1086	0.14
7	A₁	974	940	0.18
8	A₁	722	697	2.74
9	A₁	515	497	0.00
10	A₂	3079	2971	0.00
11	A₂	1132	1092	0.00
12	A₂	961	928	0.00
13	A₂	939	906	0.00
14	A₂	377	364	0.00
15	B₁	3081	2973	20.44
16	B₁	1117	1078	10.42
17	B₁	886	855	0.17
18	B₁	678	654	42.49
19	B₁	102	98	3.66
20	B₂	3183	3072	2.80
21	B₂	3038	2931	68.55
22	B₂	1450	1399	0.03
23	B₂	1352	1305	1.37
24	B₂	1231	1188	6.65
25	B₂	981	946	10.78
26	B₂	823	795	0.47
27	B₂	647	625	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.251
C2	0.000	1.348	-0.001
C3	0.000	-1.348	-0.001
C4	0.000	0.667	-1.336
C5	0.000	-0.667	-1.336
H6	-0.890	1.986	0.134
H7	0.890	1.986	0.134
H8	0.890	-1.986	0.134
H9	-0.890	-1.986	0.134
H10	0.000	1.265	-2.251
H11	0.000	-1.265	-2.251

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8396	1.8396	2.6708	2.6708	2.4462	2.4462	2.4462	2.4462	3.7235	3.7235
C2	1.8396		2.6958	1.4979	2.4166	1.1036	1.1036	3.4537	3.4537	2.2515	3.4482
C3	1.8396	2.6958		2.4166	1.4979	3.4537	3.4537	1.1036	1.1036	3.4482	2.2515
C4	2.6708	1.4979	2.4166		1.3341	2.1664	2.1664	3.1612	3.1612	1.0938	2.1381
C5	2.6708	2.4166	1.4979	1.3341		3.1612	3.1612	2.1664	2.1664	2.1381	1.0938
H6	2.4462	1.1036	3.4537	2.1664	3.1612		1.7797	4.3532	3.9728	2.6465	4.1298
H7	2.4462	1.1036	3.4537	2.1664	3.1612	1.7797		3.9728	4.3532	2.6465	4.1298
H8	2.4462	3.4537	1.1036	3.1612	2.1664	4.3532	3.9728		1.7797	4.1298	2.6465
H9	2.4462	3.4537	1.1036	3.1612	2.1664	3.9728	4.3532	1.7797		4.1298	2.6465
H10	3.7235	2.2515	3.4482	1.0938	2.1381	2.6465	2.6465	4.1298	4.1298		2.5301
H11	3.7235	3.4482	2.2515	2.1381	1.0938	4.1298	4.1298	2.6465	2.6465	2.5301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	105.852	S1	C2	H6	109.891
S1	C2	H7	109.891	S1	C3	C5	105.852
S1	C3	H8	109.891	S1	C3	H9	109.891
C2	S1	C3	94.225	C2	C4	C5	117.036
C2	C4	H10	119.820	C3	C5	C4	117.036
C3	C5	H11	119.820	C4	C2	H6	111.872
C4	C2	H7	111.872	C4	C5	H11	123.144
C5	C3	H8	111.872	C5	C3	H9	111.872
C5	C4	H10	123.144	H6	C2	H7	107.472
H8	C3	H9	107.472

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.077
2	C	-0.099
3	C	-0.099
4	C	-0.050
5	C	-0.050
6	H	0.085
7	H	0.085
8	H	0.085
9	H	0.085
10	H	0.018
11	H	0.018

<r²>	128.934
(<r²>)^1/2	11.355

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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