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	hartrees
Energy at 0K	-492.708906
Energy at 298.15K
HF Energy	-492.502737
Nuclear repulsion energy	94.226277

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'	3492	3492	6.59	197.87	0.28	0.43
2	A'	3078	3078	22.81	121.80	0.36	0.53
3	A'	2702	2702	2.60	105.20	0.16	0.28
4	A'	1640	1640	175.99	26.73	0.20	0.34
5	A'	1381	1381	22.03	3.73	0.12	0.21
6	A'	1201	1201	27.71	13.18	0.34	0.51
7	A'	930	930	54.21	5.87	0.14	0.25
8	A'	710	710	72.74	6.44	0.06	0.12
9	A'	425	425	17.35	3.40	0.29	0.46
10	A"	1062	1062	1.77	0.32	0.75	0.86
11	A"	737	737	75.48	1.35	0.75	0.86
12	A"	388	388	27.40	0.15	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.235	1.051
C2	0.000	0.769
S3	-0.613	-0.879
H4	1.376	2.057
H5	-0.813	1.495
H6	0.601	-1.452

	N1	C2	S3	H4	H5	H6
N1		1.2666	2.6722	1.0166	2.0951	2.5814
C2	1.2666		1.7589	1.8851	1.0894	2.3008
S3	2.6722	1.7589		3.5472	2.3826	1.3424
H4	1.0166	1.8851	3.5472		2.2598	3.5937
H5	2.0951	1.0894	2.3826	2.2598		3.2681
H6	2.5814	2.3008	1.3424	3.5937	3.2681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.243	N1	C2	H5	125.387
C2	N1	H4	110.829	C2	S3	H6	94.835
S3	C2	H5	111.370

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

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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