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	hartrees
Energy at 0K	-492.111215
Energy at 298.15K	-492.114973
HF Energy	-491.619276
Nuclear repulsion energy	94.859397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3349	10.46
2	A'	3176	2928	18.42
3	A'	2808	2589	2.84
4	A'	1748	1612	171.21
5	A'	1447	1334	24.43
6	A'	1247	1150	23.85
7	A'	979	902	56.68
8	A'	753	694	65.69
9	A'	441	406	21.30
10	A"	1125	1037	3.07
11	A"	765	705	75.78
12	A"	380	350	30.45

Atom	x (Å)	y (Å)
N1	1.224	1.046
C2	0.000	0.764
S3	-0.608	-0.875
H4	1.362	2.046
H5	-0.803	1.494
H6	0.592	-1.451

	N1	C2	S3	H4	H5	H6
N1		1.2564	2.6543	1.0095	2.0762	2.5757
C2	1.2564		1.7478	1.8705	1.0854	2.2925
S3	2.6543	1.7478		3.5229	2.3772	1.3305
H4	1.0095	1.8705	3.5229		2.2340	3.5807
H5	2.0762	1.0854	2.3772	2.2340		3.2587
H6	2.5757	2.2925	1.3305	3.5807	3.2587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.308	N1	C2	H5	124.739
C2	N1	H4	110.802	C2	S3	H6	95.313
S3	C2	H5	111.953

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

using model chemistry: CISD/6-311+G(3df,2p)

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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