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	hartrees
Energy at 0K	-492.002368
Energy at 298.15K	-492.006068
HF Energy	-491.543708
Nuclear repulsion energy	93.879992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3460	3286	0.19
2	A'	3119	2963	29.04
3	A'	2730	2593	2.45
4	A'	1702	1617	107.91
5	A'	1435	1363	22.41
6	A'	1246	1184	31.02
7	A'	971	923	49.38
8	A'	743	706	61.48
9	A'	441	419	19.37
10	A"	1087	1033	4.94
11	A"	747	710	77.66
12	A"	363	344	42.17

Atom	x (Å)	y (Å)
N1	1.247	1.039
C2	0.000	0.774
S3	-0.619	-0.878
H4	1.388	2.055
H5	-0.811	1.512
H6	0.602	-1.445

	N1	C2	S3	H4	H5	H6
N1		1.2751	2.6758	1.0256	2.1116	2.5671
C2	1.2751		1.7643	1.8889	1.0964	2.2999
S3	2.6758	1.7643		3.5543	2.3977	1.3471
H4	1.0256	1.8889	3.5543		2.2650	3.5878
H5	2.1116	1.0964	2.3977	2.2650		3.2779
H6	2.5671	2.2999	1.3471	3.5878	3.2779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.554	N1	C2	H5	125.685
C2	N1	H4	109.898	C2	S3	H6	94.368
S3	C2	H5	111.761

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

using model chemistry: CCSD=FULL/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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