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	hartrees
Energy at 0K	-492.114154
Energy at 298.15K	-492.117876
HF Energy	-491.566918
Nuclear repulsion energy	94.484667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3535	3323	6.67	153.17	0.31	0.47
2	A'	3142	2953	20.55	88.83	0.38	0.55
3	A'	2782	2615	5.22	84.23	0.28	0.44
4	A'	1646	1547	112.37	9.98	0.25	0.40
5	A'	1384	1301	18.33	6.40	0.13	0.22
6	A'	1203	1130	32.87	13.09	0.64	0.78
7	A'	938	881	50.13	4.01	0.53	0.69
8	A'	742	697	66.07	3.55	0.15	0.27
9	A'	428	402	20.52	2.29	0.41	0.58
10	A"	1076	1011	3.81	0.55	0.75	0.86
11	A"	749	704	67.32	3.58	0.75	0.86
12	A"	397	373	34.74	0.22	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.247	1.026
C2	0.000	0.767
S3	-0.619	-0.868
H4	1.383	2.036
H5	-0.807	1.502
H6	0.597	-1.426

	N1	C2	S3	H4	H5	H6
N1		1.2735	2.6589	1.0191	2.1083	2.5368
C2	1.2735		1.7487	1.8769	1.0912	2.2729
S3	2.6589	1.7487		3.5274	2.3775	1.3372
H4	1.0191	1.8769	3.5274		2.2543	3.5502
H5	2.1083	1.0912	2.3775	2.2543		3.2468
H6	2.5368	2.2729	1.3372	3.5502	3.2468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.455	N1	C2	H5	125.963
C2	N1	H4	109.409	C2	S3	H6	93.923
S3	C2	H5	111.582

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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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