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	hartrees
Energy at 0K	-491.933835
Energy at 298.15K	-491.937576
HF Energy	-491.544845
Nuclear repulsion energy	94.243956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3567	3302	0.41
2	A'	3191	2954	28.72
3	A'	2827	2617	1.33
4	A'	1762	1632	132.48
5	A'	1469	1360	25.73
6	A'	1268	1174	30.68
7	A'	992	918	53.16
8	A'	758	702	65.28
9	A'	448	415	20.30
10	A"	1125	1041	5.76
11	A"	769	712	79.55
12	A"	369	342	45.28

Atom	x (Å)	y (Å)
N1	1.237	1.043
C2	0.000	0.773
S3	-0.614	-0.878
H4	1.379	2.051
H5	-0.809	1.505
H6	0.595	-1.450

	N1	C2	S3	H4	H5	H6
N1		1.2658	2.6672	1.0182	2.0974	2.5738
C2	1.2658		1.7616	1.8800	1.0909	2.3015
S3	2.6672	1.7616		3.5426	2.3909	1.3378
H4	1.0182	1.8800	3.5426		2.2553	3.5875
H5	2.0974	1.0909	2.3909	2.2553		3.2717
H6	2.5738	2.3015	1.3378	3.5875	3.2717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.686	N1	C2	H5	125.578
C2	N1	H4	110.329	C2	S3	H6	94.918
S3	C2	H5	111.735

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

using model chemistry: CISD/6-31G*

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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