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	hartrees
Energy at 0K	-492.361057
Energy at 298.15K	-492.364770
HF Energy	-491.621153
Nuclear repulsion energy	94.583742

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'	3504	3504	7.05	172.13	0.29	0.44
2	A'	3110	3110	21.19	112.19	0.33	0.50
3	A'	2770	2770	4.90	94.70	0.21	0.35
4	A'	1627	1627	126.93	16.14	0.20	0.34
5	A'	1382	1382	19.42	5.80	0.07	0.12
6	A'	1205	1205	26.52	11.54	0.51	0.68
7	A'	936	936	54.72	3.24	0.42	0.59
8	A'	732	732	67.03	2.58	0.12	0.22
9	A'	430	430	19.72	2.89	0.37	0.54
10	A"	1067	1067	2.16	0.43	0.75	0.86
11	A"	742	742	75.16	1.67	0.75	0.86
12	A"	392	392	31.73	1.16	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.244	1.031
C2	0.000	0.763
S3	-0.617	-0.869
H4	1.376	2.039
H5	-0.801	1.500
H6	0.594	-1.426

	N1	C2	S3	H4	H5	H6
N1		1.2726	2.6600	1.0173	2.0983	2.5410
C2	1.2726		1.7455	1.8766	1.0882	2.2686
S3	2.6600	1.7455		3.5262	2.3766	1.3335
H4	1.0173	1.8766	3.5262		2.2427	3.5523
H5	2.0983	1.0882	2.3766	2.2427		3.2417
H6	2.5410	2.2686	1.3335	3.5523	3.2417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.832	N1	C2	H5	125.266
C2	N1	H4	109.563	C2	S3	H6	93.959
S3	C2	H5	111.903

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

using model chemistry: MP2=FULL/Def2TZVPP

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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