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	hartrees
Energy at 0K	-491.413931
Energy at 298.15K	-491.414678
HF Energy	-491.413931
Nuclear repulsion energy	79.526912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3568	194.48
2	A'	2001	1985	630.91
3	A'	870	863	1.17
4	A'	663	658	309.35
5	A'	451	448	53.42
6	A"	475	471	5.88

Atom	x (Å)	y (Å)
N1	-0.163	1.695
C2	0.000	0.493
S3	0.040	-1.080
H4	0.507	2.454

	N1	C2	S3	H4
N1		1.2122	2.7816	1.0127
C2	1.2122		1.5736	2.0252
S3	2.7816	1.5736		3.5646
H4	1.0127	2.0252	3.5646

Number	Element	Mulliken
1	N	-0.759
2	C	0.594
3	S	-0.046
4	H	0.211

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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
	1.061	1.444	0.000	1.792
CHELPG
AIM
ESP

	x	y	z
x	4.274	-0.255	0.000
y	-0.255	10.038	0.000
z	0.000	0.000	4.244

<r²>	61.199
(<r²>)^1/2	7.823