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	hartrees
Energy at 0K	-492.085973
Energy at 298.15K	-492.089649
HF Energy	-491.588880
Nuclear repulsion energy	93.484450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3513	4.22
2	A'	3130	3130	19.17
3	A'	2733	2733	0.93
4	A'	1685	1685	150.01
5	A'	1400	1400	20.72
6	A'	1226	1226	22.18
7	A'	940	940	48.20
8	A'	722	722	64.70
9	A'	426	426	19.56
10	A"	1066	1066	2.84
11	A"	729	729	73.24
12	A"	353	353	27.82

Atom	x (Å)	y (Å)
N1	1.247	1.054
C2	0.000	0.777
S3	-0.619	-0.886
H4	1.375	2.070
H5	-0.812	1.519
H6	0.606	-1.459

	N1	C2	S3	H4	H5	H6
N1		1.2776	2.6915	1.0235	2.1112	2.5935
C2	1.2776		1.7740	1.8873	1.0999	2.3163
S3	2.6915	1.7740		3.5650	2.4120	1.3517
H4	1.0235	1.8873	3.5650		2.2559	3.6113
H5	2.1112	1.0999	2.4120	2.2559		3.2977
H6	2.5935	2.3163	1.3517	3.6113	3.2977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.938	N1	C2	H5	125.082
C2	N1	H4	109.710	C2	S3	H6	94.676
S3	C2	H5	111.980

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

using model chemistry: MP3=FULL/daug-cc-pVDZ

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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