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	hartrees
Energy at 0K	-490.155751
Energy at 298.15K
HF Energy	-490.039885
Nuclear repulsion energy	93.654029

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'	3324	3324	1.56	227.13	0.31	0.48
2	A'	3078	3078	34.95	104.63	0.47	0.64
3	A'	2731	2731	0.39	91.59	0.34	0.51
4	A'	1622	1622	86.10	5.46	0.26	0.41
5	A'	1397	1397	25.50	11.61	0.19	0.32
6	A'	1215	1215	67.72	18.19	0.75	0.86
7	A'	967	967	55.97	5.95	0.69	0.81
8	A'	690	690	81.76	6.10	0.30	0.46
9	A'	434	434	13.93	3.68	0.49	0.66
10	A"	1094	1094	1.86	0.52	0.75	0.86
11	A"	754	754	91.18	5.66	0.75	0.86
12	A"	404	404	43.33	3.13	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.257	1.024
C2	0.000	0.782
S3	-0.628	-0.873
H4	1.477	2.035
H5	-0.818	1.507
H6	0.594	-1.430

	N1	C2	S3	H4	H5	H6
N1		1.2804	2.6754	1.0339	2.1302	2.5426
C2	1.2804		1.7707	1.9366	1.0924	2.2906
S3	2.6754	1.7707		3.5902	2.3874	1.3434
H4	1.0339	1.9366	3.5902		2.3544	3.5756
H5	2.1302	1.0924	2.3874	2.3544		3.2584
H6	2.5426	2.2906	1.3434	3.5756	3.2584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.698	N1	C2	H5	127.544
C2	N1	H4	113.166	C2	S3	H6	93.699
S3	C2	H5	110.758

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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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