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	hartrees
Energy at 0K	-491.376826
Energy at 298.15K	-491.377557
HF Energy	-491.376826
Nuclear repulsion energy	79.757776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3588	292.54
2	A'	2092	1999	788.31
3	A'	897	857	5.35
4	A'	620	592	338.12
5	A'	452	432	93.80
6	A"	482	461	3.25

Atom	x (Å)	y (Å)
N1	-0.154	1.688
C2	0.000	0.494
S3	0.037	-1.078
H4	0.482	2.467

	N1	C2	S3	H4
N1		1.2045	2.7729	1.0052
C2	1.2045		1.5722	2.0309
S3	2.7729	1.5722		3.5724
H4	1.0052	2.0309	3.5724

Number	Element	Mulliken
1	N	-0.431
2	C	0.076
3	S	0.009
4	H	0.345

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

using model chemistry: PBE1PBE/6-31+G**

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
	1.233	1.792	0.000	2.176
CHELPG
AIM
ESP

	x	y	z
x	3.001	-0.356	0.000
y	-0.356	9.621	0.000
z	0.000	0.000	2.946

<r²>	60.995
(<r²>)^1/2	7.810