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	hartrees
Energy at 0K	-552.026715
Energy at 298.15K	-552.031097
HF Energy	-551.303159
Nuclear repulsion energy	202.407201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3360	3130	1.69
2	A₁	3327	3099	3.68
3	A₁	1504	1401	19.12
4	A₁	1454	1354	0.67
5	A₁	1145	1067	5.41
6	A₁	1080	1006	1.47
7	A₁	872	812	30.56
8	A₁	631	588	0.30
9	A₂	867	808	0.00
10	A₂	693	645	0.00
11	A₂	535	499	0.00
12	B₁	882	822	0.37
13	B₁	729	679	154.39
14	B₁	444	414	0.82
15	B₂	3358	3128	0.57
16	B₂	3313	3087	3.95
17	B₂	1616	1506	0.44
18	B₂	1331	1240	10.39
19	B₂	1147	1068	4.00
20	B₂	910	848	1.06
21	B₂	777	724	0.06

Atom	y (Å)	z (Å)
S1	0.000	1.201
C2	1.233	-0.010
C3	-1.233	-0.010
C4	0.718	-1.275
C5	-0.718	-1.275
H6	2.269	0.278
H7	-2.269	0.278
H8	1.320	-2.169
H9	-1.320	-2.169

	S1	C2	C3	C4	C5	H6	H7	H8	H9
S1		1.7282	1.7282	2.5780	2.5780	2.4496	2.4496	3.6194	3.6194
C2	1.7282		2.4660	1.3661	2.3251	1.0753	3.5139	2.1610	3.3435
C3	1.7282	2.4660		2.3251	1.3661	3.5139	1.0753	3.3435	2.1610
C4	2.5780	1.3661	2.3251		1.4355	2.1951	3.3665	1.0779	2.2251
C5	2.5780	2.3251	1.3661	1.4355		3.3665	2.1951	2.2251	1.0779
H6	2.4496	1.0753	3.5139	2.1951	3.3665		4.5381	2.6248	4.3438
H7	2.4496	3.5139	1.0753	3.3665	2.1951	4.5381		4.3438	2.6248
H8	3.6194	2.1610	3.3435	1.0779	2.2251	2.6248	4.3438		2.6396
H9	3.6194	3.3435	2.1610	2.2251	1.0779	4.3438	2.6248	2.6396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	112.323	S1	C2	H6	119.987
S1	C3	C5	112.323	S1	C3	H7	119.987
C2	S1	C3	91.036	C2	C4	C5	112.159
C2	C4	H8	123.887	C3	C5	C4	112.159
C3	C5	H9	123.887	C4	C2	H6	127.690
C4	C5	H9	123.954	C5	C3	H7	127.690
C5	C4	H8	123.954

All results from a given calculation for C₄H₄S (Thiophene)

using model chemistry: MP3=FULL/6-31+G**

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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All results from a given calculation for C4H4S (Thiophene)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₄H₄S (Thiophene)