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	hartrees
Energy at 0K	-492.080123
Energy at 298.15K	-492.083817
HF Energy	-491.604794
Nuclear repulsion energy	94.043066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3318	1.96
2	A'	3151	2947	24.14
3	A'	2768	2589	0.04
4	A'	1708	1597	140.99
5	A'	1445	1352	19.18
6	A'	1244	1164	21.94
7	A'	958	896	49.14
8	A'	728	681	69.03
9	A'	441	413	19.33
10	A"	1082	1012	3.43
11	A"	742	694	80.16
12	A"	347	324	38.27

Atom	x (Å)	y (Å)
N1	1.234	1.051
C2	0.000	0.778
S3	-0.612	-0.885
H4	1.357	2.061
H5	-0.808	1.508
H6	0.608	-1.440

	N1	C2	S3	H4	H5	H6
N1		1.2643	2.6755	1.0165	2.0927	2.5689
C2	1.2643		1.7714	1.8673	1.0892	2.2993
S3	2.6755	1.7714		3.5427	2.4005	1.3405
H4	1.0165	1.8673	3.5427		2.2342	3.5797
H5	2.0927	1.0892	2.4005	2.2342		3.2702
H6	2.5689	2.2993	1.3405	3.5797	3.2702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.733	N1	C2	H5	125.384
C2	N1	H4	109.431	C2	S3	H6	94.249
S3	C2	H5	111.883

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

using model chemistry: MP3/TZVP

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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