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	hartrees
Energy at 0K	-168.649192
Energy at 298.15K	-168.650194
HF Energy	-168.649192
Nuclear repulsion energy	58.985731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3639	3587	140.71
2	A'	2306	2273	613.07
3	A'	1304	1285	0.83
4	A'	755	744	201.90
5	A'	562	554	74.13
6	A"	613	605	1.76

Atom	x (Å)	y (Å)
H1	1.469	-1.286
N2	0.486	-1.064
C3	0.000	0.051
O4	-0.609	1.054

	H1	N2	C3	O4
H1		1.0075	1.9861	3.1291
N2	1.0075		1.2160	2.3839
C3	1.9861	1.2160		1.1733
O4	3.1291	2.3839	1.1733

Number	Element	Mulliken
1	H	0.250
2	N	-0.363
3	C	0.372
4	O	-0.259

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

using model chemistry: B97D3/TZVP

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
	2.133	-0.748	0.000	2.261
CHELPG
AIM
ESP

	x	y	z
x	2.562	-1.364	0.000
y	-1.364	4.318	0.000
z	0.000	0.000	1.678

<r²>	35.475
(<r²>)^1/2	5.956