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	hartrees
Energy at 0K	-492.022781
Energy at 298.15K	-492.026469
HF Energy	-491.558698
Nuclear repulsion energy	93.938955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3311	1.45
2	A'	3156	2947	26.02
3	A'	2780	2596	0.11
4	A'	1688	1577	142.10
5	A'	1430	1336	15.39
6	A'	1236	1154	20.45
7	A'	974	909	57.34
8	A'	744	695	66.01
9	A'	437	408	21.50
10	A"	1078	1007	2.72
11	A"	740	691	89.99
12	A"	347	324	35.58

Atom	x (Å)	y (Å)
N1	1.248	1.045
C2	0.000	0.771
S3	-0.619	-0.879
H4	1.381	2.056
H5	-0.803	1.509
H6	0.591	-1.445

	N1	C2	S3	H4	H5	H6
N1		1.2777	2.6810	1.0199	2.1031	2.5750
C2	1.2777		1.7623	1.8867	1.0909	2.2933
S3	2.6810	1.7623		3.5520	2.3953	1.3357
H4	1.0199	1.8867	3.5520		2.2520	3.5890
H5	2.1031	1.0909	2.3953	2.2520		3.2665
H6	2.5750	2.2933	1.3357	3.5890	3.2665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.946	N1	C2	H5	125.029
C2	N1	H4	109.896	C2	S3	H6	94.497
S3	C2	H5	112.024

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

using model chemistry: CCSD/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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