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	hartrees
Energy at 0K	-491.650734
Energy at 298.15K	-491.651495
HF Energy	-491.650734
Nuclear repulsion energy	79.726197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3561	171.61
2	A'	2001	1973	608.23
3	A'	871	859	0.90
4	A'	692	683	317.88
5	A'	453	447	48.59
6	A"	477	471	3.91

Atom	x (Å)	y (Å)
N1	-0.160	1.692
C2	0.000	0.492
S3	0.037	-1.077
H4	0.525	2.432

	N1	C2	S3	H4
N1		1.2104	2.7759	1.0080
C2	1.2104		1.5695	2.0093
S3	2.7759	1.5695		3.5423
H4	1.0080	2.0093	3.5423

Number	Element	Mulliken
1	N	-0.185
2	C	0.140
3	S	-0.162
4	H	0.208

All results from a given calculation for HNCS (Isothiocyanic acid)

using model chemistry: B97D3/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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	x	y	z	Total
	1.116	1.425	0.000	1.810
CHELPG
AIM
ESP

	x	y	z
x	3.515	-0.218	0.000
y	-0.218	9.479	0.000
z	0.000	0.000	3.393

<r²>	60.760
(<r²>)^1/2	7.795