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	hartrees
Energy at 0K	-492.206658
Energy at 298.15K	-492.210336
HF Energy	-491.625331
Nuclear repulsion energy	94.093527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3504	4.70
2	A'	3098	3098	19.41
3	A'	2720	2720	1.69
4	A'	1668	1668	148.68
5	A'	1398	1398	22.66
6	A'	1220	1220	24.51
7	A'	944	944	50.66
8	A'	722	722	63.01
9	A'	427	427	19.23
10	A"	1073	1073	2.65
11	A"	737	737	71.34
12	A"	364	364	27.87

Atom	x (Å)	y (Å)
N1	1.239	1.047
C2	0.000	0.773
S3	-0.615	-0.880
H4	1.375	2.055
H5	-0.806	1.508
H6	0.601	-1.447

	N1	C2	S3	H4	H5	H6
N1		1.2691	2.6740	1.0174	2.0962	2.5740
C2	1.2691		1.7632	1.8800	1.0908	2.2993
S3	2.6740	1.7632		3.5459	2.3952	1.3419
H4	1.0174	1.8800	3.5459		2.2481	3.5864
H5	2.0962	1.0908	2.3952	2.2481		3.2725
H6	2.5740	2.2993	1.3419	3.5864	3.2725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.902	N1	C2	H5	125.144
C2	N1	H4	110.133	C2	S3	H6	94.573
S3	C2	H5	111.954

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

using model chemistry: QCISD/daug-cc-pVTZ

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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