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	hartrees
Energy at 0K	-492.082868
Energy at 298.15K	-492.086548
HF Energy	-491.587994
Nuclear repulsion energy	93.478666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3514	4.06
2	A'	3134	3134	19.02
3	A'	2734	2734	0.91
4	A'	1685	1685	150.68
5	A'	1398	1398	21.66
6	A'	1227	1227	21.84
7	A'	940	940	48.42
8	A'	722	722	64.73
9	A'	426	426	19.58
10	A"	1067	1067	2.54
11	A"	736	736	74.93
12	A"	357	357	28.72

Atom	x (Å)	y (Å)
N1	1.247	1.055
C2	0.000	0.777
S3	-0.619	-0.886
H4	1.375	2.070
H5	-0.814	1.517
H6	0.606	-1.459

	N1	C2	S3	H4	H5	H6
N1		1.2777	2.6918	1.0237	2.1126	2.5937
C2	1.2777		1.7740	1.8875	1.1005	2.3161
S3	2.6918	1.7740		3.5653	2.4111	1.3518
H4	1.0237	1.8875	3.5653		2.2576	3.6117
H5	2.1126	1.1005	2.4111	2.2576		3.2975
H6	2.5937	2.3161	1.3518	3.6117	3.2975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.959	N1	C2	H5	125.157
C2	N1	H4	109.710	C2	S3	H6	94.666
S3	C2	H5	111.885

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

using model chemistry: MP3=FULL/aug-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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