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	hartrees
Energy at 0K	-492.013052
Energy at 298.15K	-492.016752
HF Energy	-491.553561
Nuclear repulsion energy	93.933945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3301	0.15
2	A'	3157	2944	30.79
3	A'	2787	2599	0.97
4	A'	1704	1589	109.36
5	A'	1438	1341	20.43
6	A'	1245	1161	29.22
7	A'	977	911	51.47
8	A'	743	693	59.29
9	A'	437	408	18.46
10	A"	1093	1020	4.85
11	A"	747	697	71.33
12	A"	356	332	38.20

Atom	x (Å)	y (Å)
N1	1.247	1.043
C2	0.000	0.775
S3	-0.618	-0.880
H4	1.377	2.055
H5	-0.807	1.508
H6	0.594	-1.440

	N1	C2	S3	H4	H5	H6
N1		1.2756	2.6788	1.0202	2.1066	2.5672
C2	1.2756		1.7663	1.8800	1.0908	2.2927
S3	2.6788	1.7663		3.5486	2.3954	1.3350
H4	1.0202	1.8800	3.5486		2.2517	3.5813
H5	2.1066	1.0908	2.3954	2.2517		3.2640
H6	2.5672	2.2927	1.3350	3.5813	3.2640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.623	N1	C2	H5	125.616
C2	N1	H4	109.445	C2	S3	H6	94.312
S3	C2	H5	111.761

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

using model chemistry: CCSD/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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