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	hartrees
Energy at 0K	-492.188765
Energy at 298.15K	-492.192468
HF Energy	-491.621943
Nuclear repulsion energy	94.417823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3550	5.22
2	A'	3134	3134	20.14
3	A'	2756	2756	1.96
4	A'	1704	1704	137.81
5	A'	1419	1419	23.75
6	A'	1231	1231	24.53
7	A'	949	949	50.22
8	A'	727	727	64.00
9	A'	432	432	19.74
10	A"	1093	1093	3.24
11	A"	746	746	73.52
12	A"	369	369	32.33

Atom	x (Å)	y (Å)
N1	1.233	1.048
C2	0.000	0.769
S3	-0.612	-0.879
H4	1.360	2.054
H5	-0.805	1.500
H6	0.600	-1.442

	N1	C2	S3	H4	H5	H6
N1		1.2641	2.6668	1.0143	2.0880	2.5684
C2	1.2641		1.7571	1.8712	1.0882	2.2901
S3	2.6668	1.7571		3.5335	2.3869	1.3356
H4	1.0143	1.8712	3.5335		2.2350	3.5771
H5	2.0880	1.0882	2.3869	2.2350		3.2603
H6	2.5684	2.2901	1.3356	3.5771	3.2603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.114	N1	C2	H5	124.994
C2	N1	H4	109.945	C2	S3	H6	94.563
S3	C2	H5	111.892

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

using model chemistry: MP3/Def2TZVPP

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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