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	hartrees
Energy at 0K	-492.053709
Energy at 298.15K	-492.057401
HF Energy	-491.577048
Nuclear repulsion energy	93.443264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3476	0.17
2	A'	3106	3106	30.75
3	A'	2748	2748	0.05
4	A'	1690	1690	114.26
5	A'	1401	1401	25.36
6	A'	1223	1223	26.21
7	A'	943	943	40.98
8	A'	722	722	56.23
9	A'	426	426	17.63
10	A"	1072	1072	3.57
11	A"	734	734	63.81
12	A"	373	373	36.61

Atom	x (Å)	y (Å)
N1	1.251	1.047
C2	0.000	0.780
S3	-0.620	-0.885
H4	1.369	2.069
H5	-0.820	1.521
H6	0.612	-1.440

	N1	C2	S3	H4	H5	H6
N1		1.2788	2.6887	1.0293	2.1242	2.5671
C2	1.2788		1.7762	1.8810	1.1053	2.3024
S3	2.6887	1.7762		3.5614	2.4141	1.3511
H4	1.0293	1.8810	3.5614		2.2571	3.5897
H5	2.1242	1.1053	2.4141	2.2571		3.2889
H6	2.5671	2.3024	1.3511	3.5897	3.2889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.471	N1	C2	H5	125.842
C2	N1	H4	108.685	C2	S3	H6	93.829
S3	C2	H5	111.687

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

using model chemistry: CCSD=FULL/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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