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	hartrees
Energy at 0K	-492.275453
Energy at 298.15K	-492.279178
HF Energy	-491.625812
Nuclear repulsion energy	94.571524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3561	7.79
2	A'	3159	3159	16.25
3	A'	2748	2748	2.49
4	A'	1713	1713	154.05
5	A'	1416	1416	22.20
6	A'	1228	1228	24.35
7	A'	953	953	51.78
8	A'	732	732	65.53
9	A'	433	433	19.80
10	A"	1101	1101	1.90
11	A"	756	756	75.84
12	A"	374	374	27.33

Atom	x (Å)	y (Å)
N1	1.230	1.045
C2	0.000	0.769
S3	-0.611	-0.878
H4	1.367	2.048
H5	-0.799	1.498
H6	0.603	-1.435

	N1	C2	S3	H4	H5	H6
N1		1.2602	2.6617	1.0123	2.0788	2.5583
C2	1.2602		1.7564	1.8722	1.0818	2.2854
S3	2.6617	1.7564		3.5317	2.3832	1.3361
H4	1.0123	1.8722	3.5317		2.2353	3.5661
H5	2.0788	1.0818	2.3832	2.2353		3.2515
H6	2.5583	2.2854	1.3361	3.5661	3.2515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.010	N1	C2	H5	124.976
C2	N1	H4	110.476	C2	S3	H6	94.313
S3	C2	H5	112.014

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

using model chemistry: MP3=FULL/aug-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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