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	hartrees
Energy at 0K	-492.072634
Energy at 298.15K	-492.076310
HF Energy	-491.588723
Nuclear repulsion energy	93.389718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3509	4.06
2	A'	3126	3126	19.16
3	A'	2725	2725	0.96
4	A'	1681	1681	149.94
5	A'	1400	1400	20.56
6	A'	1225	1225	22.46
7	A'	938	938	48.04
8	A'	721	721	65.10
9	A'	427	427	19.22
10	A"	1065	1065	2.68
11	A"	729	729	73.41
12	A"	353	353	27.78

Atom	x (Å)	y (Å)
N1	1.248	1.054
C2	0.000	0.779
S3	-0.619	-0.886
H4	1.377	2.070
H5	-0.814	1.520
H6	0.607	-1.459

	N1	C2	S3	H4	H5	H6
N1		1.2785	2.6936	1.0243	2.1142	2.5940
C2	1.2785		1.7766	1.8884	1.1007	2.3186
S3	2.6936	1.7766		3.5680	2.4142	1.3533
H4	1.0243	1.8884	3.5680		2.2594	3.6127
H5	2.1142	1.1007	2.4142	2.2594		3.3004
H6	2.5940	2.3186	1.3533	3.6127	3.3004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.850	N1	C2	H5	125.230
C2	N1	H4	109.679	C2	S3	H6	94.629
S3	C2	H5	111.920

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

using model chemistry: MP3/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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