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	hartrees
Energy at 0K	-168.569445
Energy at 298.15K	-168.570456
Nuclear repulsion energy	58.820377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3600	3575	123.88
2	A'	2293	2277	556.76
3	A'	1294	1285	0.34
4	A'	790	785	192.46
5	A'	558	554	60.62
6	A"	609	605	0.94

Atom	x (Å)	y (Å)
H1	1.506	-1.229
N2	0.508	-1.059
C3	0.000	0.051
O4	-0.633	1.042

	H1	N2	C3	O4
H1		1.0125	1.9763	3.1195
N2	1.0125		1.2210	2.3910
C3	1.9763	1.2210		1.1759
O4	3.1195	2.3910	1.1759

Number	Element	Mulliken
1	H	0.192
2	N	-0.233
3	C	0.212
4	O	-0.171

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

using model chemistry: PBEPBE/cc-pVTZ

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
	1.961	-0.665	0.000	2.071
CHELPG
AIM
ESP

	x	y	z
x	2.827	-1.225	0.000
y	-1.225	4.116	0.000
z	0.000	0.000	1.905

<r²>	35.492
(<r²>)^1/2	5.958