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	hartrees
Energy at 0K	-552.940854
Energy at 298.15K	-552.945288
HF Energy	-552.940854
Nuclear repulsion energy	202.463881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	3133	1.44
2	A₁	3253	3098	4.03
3	A₁	1484	1414	15.45
4	A₁	1417	1350	0.26
5	A₁	1110	1057	5.38
6	A₁	1063	1013	2.18
7	A₁	860	819	29.33
8	A₁	622	593	0.29
9	A₂	942	897	0.00
10	A₂	699	665	0.00
11	A₂	581	553	0.00
12	B₁	903	860	0.01
13	B₁	731	696	155.21
14	B₁	459	437	0.53
15	B₂	3286	3130	0.07
16	B₂	3239	3086	4.60
17	B₂	1591	1516	0.16
18	B₂	1286	1225	9.77
19	B₂	1114	1061	5.75
20	B₂	893	851	2.33
21	B₂	765	728	0.23

Atom	y (Å)	z (Å)
S1	0.000	1.197
C2	1.237	-0.010
C3	-1.237	-0.010
C4	0.717	-1.271
C5	-0.717	-1.271
H6	2.279	0.280
H7	-2.279	0.280
H8	1.320	-2.170
H9	-1.320	-2.170

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7277	1.7277	2.5692	2.5692	2.4565	2.4565	3.6168	3.6168
C2	1.7277		2.4732	1.3636	2.3247	1.0817	3.5273	2.1622	3.3475
C3	1.7277	2.4732		2.3247	1.3636	3.5273	1.0817	3.3475	2.1622
C4	2.5692	1.3636	2.3247		1.4333	2.2007	3.3727	1.0837	2.2270
C5	2.5692	2.3247	1.3636	1.4333		3.3727	2.2007	2.2270	1.0837
H6	2.4565	1.0817	3.5273	2.2007	3.3727		4.5576	2.6308	4.3539
H7	2.4565	3.5273	1.0817	3.3727	2.2007	4.5576		4.3539	2.6308
H8	3.6168	2.1622	3.3475	1.0837	2.2270	2.6308	4.3539		2.6407
H9	3.6168	3.3475	2.1622	2.2270	1.0837	4.3539	2.6308	2.6407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	111.883	S1	C2	H6	120.180
S1	C3	C5	111.883	S1	C3	H7	120.180
C2	S1	C3	91.405	C2	C4	C5	112.414
C2	C4	H8	123.731	C3	C5	C4	112.414
C3	C5	H9	123.731	C4	C2	H6	127.937
C4	C5	H9	123.855	C5	C3	H7	127.937
C5	C4	H8	123.855

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: wB97X-D/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	0.042
2	C	-0.265
3	C	-0.265
4	C	-0.113
5	C	-0.113
6	H	0.193
7	H	0.193
8	H	0.164
9	H	0.164

<r²>	112.180
(<r²>)^1/2	10.592

All results from a given calculation for C4H4S (Thiophene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)