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	hartrees
Energy at 0K	-492.073525
Energy at 298.15K	-492.077194
HF Energy	-491.588558
Nuclear repulsion energy	93.328745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3483	3.39
2	A'	3106	3106	20.11
3	A'	2715	2715	0.73
4	A'	1676	1676	138.60
5	A'	1395	1395	19.74
6	A'	1222	1222	22.73
7	A'	939	939	47.45
8	A'	721	721	62.71
9	A'	426	426	19.02
10	A"	1063	1063	2.84
11	A"	727	727	71.82
12	A"	348	348	27.65

Atom	x (Å)	y (Å)
N1	1.249	1.055
C2	0.000	0.779
S3	-0.620	-0.887
H4	1.378	2.072
H5	-0.814	1.522
H6	0.606	-1.461

	N1	C2	S3	H4	H5	H6
N1		1.2795	2.6950	1.0261	2.1159	2.5969
C2	1.2795		1.7772	1.8903	1.1024	2.3209
S3	2.6950	1.7772		3.5707	2.4168	1.3541
H4	1.0261	1.8903	3.5707		2.2605	3.6173
H5	2.1159	1.1024	2.4168	2.2605		3.3045
H6	2.5969	2.3209	1.3541	3.6173	3.3045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.851	N1	C2	H5	125.161
C2	N1	H4	109.656	C2	S3	H6	94.702
S3	C2	H5	111.988

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

using model chemistry: CCD/daug-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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