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	hartrees
Energy at 0K	-167.683079
Energy at 298.15K	-167.683843
HF Energy	-167.683079
Nuclear repulsion energy	58.978123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3856	3654	333.93
2	A'	2441	2313	461.29
3	A'	1350	1279	9.96
4	A'	604	572	11.75
5	A'	374	355	323.42
6	A"	605	573	2.33

Atom	x (Å)	y (Å)
H1	1.640	-1.144
N2	0.643	-0.973
C3	0.000	0.057
O4	-0.767	0.952

	H1	N2	C3	O4
H1		1.0116	2.0324	3.1916
N2	1.0116		1.2138	2.3860
C3	2.0324	1.2138		1.1790
O4	3.1916	2.3860	1.1790

Number	Element	Mulliken
1	H	0.377
2	N	-0.724
3	C	0.825
4	O	-0.478

All results from a given calculation for HNCO (Isocyanic acid)

using model chemistry: wB97X-D/3-21G*

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	2.172	-1.967	0.000	2.930
CHELPG
AIM
ESP

	x	y	z
x	1.395	-1.123	0.000
y	-1.123	3.556	0.000
z	0.000	0.000	0.835

<r²>	35.383
(<r²>)^1/2	5.948