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	hartrees
Energy at 0K	-492.195713
Energy at 298.15K	-492.199441
HF Energy	-491.587096
Nuclear repulsion energy	94.188159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3547	0.52
2	A'	3123	3123	27.83
3	A'	2664	2664	0.09
4	A'	1716	1716	125.85
5	A'	1449	1449	26.83
6	A'	1262	1262	24.54
7	A'	974	974	50.04
8	A'	741	741	69.03
9	A'	446	446	21.25
10	A"	1096	1096	4.59
11	A"	755	755	87.95
12	A"	368	368	48.99

Atom	x (Å)	y (Å)
N1	1.239	1.039
C2	0.000	0.774
S3	-0.616	-0.877
H4	1.379	2.046
H5	-0.806	1.513
H6	0.610	-1.435

	N1	C2	S3	H4	H5	H6
N1		1.2671	2.6669	1.0165	2.0995	2.5524
C2	1.2671		1.7621	1.8761	1.0941	2.2912
S3	2.6669	1.7621		3.5389	2.3982	1.3468
H4	1.0165	1.8761	3.5389		2.2491	3.5644
H5	2.0995	1.0941	2.3982	2.2491		3.2707
H6	2.5524	2.2912	1.3468	3.5644	3.2707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.539	N1	C2	H5	125.385
C2	N1	H4	109.994	C2	S3	H6	93.994
S3	C2	H5	112.075

All results from a given calculation for NHCHSH (Methanimidothioic acid)

using model chemistry: MP3=FULL/6-311G*

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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