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	hartrees
Energy at 0K	-492.059052
Energy at 298.15K	-492.062737
HF Energy	-491.586955
Nuclear repulsion energy	93.507280

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'	3477	3370	5.70	178.29	0.27	0.42
2	A'	3118	3022	20.08	116.16	0.33	0.50
3	A'	2740	2656	3.25	103.92	0.15	0.27
4	A'	1608	1559	143.31	22.20	0.19	0.31
5	A'	1362	1321	16.74	4.87	0.08	0.14
6	A'	1201	1164	23.53	13.89	0.39	0.56
7	A'	925	897	52.43	4.82	0.20	0.34
8	A'	726	704	68.27	4.23	0.05	0.10
9	A'	423	410	19.64	2.94	0.27	0.42
10	A"	1039	1007	1.54	0.53	0.75	0.86
11	A"	731	709	77.34	1.14	0.75	0.86
12	A"	377	366	28.82	0.06	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.260	1.040
C2	0.000	0.773
S3	-0.625	-0.878
H4	1.391	2.058
H5	-0.811	1.519
H6	0.600	-1.448

	N1	C2	S3	H4	H5	H6
N1		1.2880	2.6890	1.0270	2.1256	2.5741
C2	1.2880		1.7652	1.8938	1.1019	2.3010
S3	2.6890	1.7652		3.5616	2.4043	1.3515
H4	1.0270	1.8938	3.5616		2.2665	3.5948
H5	2.1256	1.1019	2.4043	2.2665		3.2860
H6	2.5741	2.3010	1.3515	3.5948	3.2860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.689	N1	C2	H5	125.417
C2	N1	H4	109.260	C2	S3	H6	94.234
S3	C2	H5	111.894

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

using model chemistry: MP2=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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