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	hartrees
Energy at 0K	-168.498974
Energy at 298.15K	-168.499953
Nuclear repulsion energy	58.416255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3598	3547	104.59
2	A'	2309	2276	477.00
3	A'	1296	1278	0.30
4	A'	796	784	216.38
5	A'	548	540	50.24
6	A"	588	580	0.39

Atom	x (Å)	y (Å)
H1	1.638	-1.063
N2	0.624	-1.005
C3	0.000	0.054
O4	-0.751	0.972

	H1	N2	C3	O4
H1		1.0162	1.9830	3.1379
N2	1.0162		1.2291	2.4074
C3	1.9830	1.2291		1.1854
O4	3.1379	2.4074	1.1854

Number	Element	Mulliken
1	H	0.362
2	N	-0.599
3	C	0.595
4	O	-0.357

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

using model chemistry: PBEPBE/6-31G*

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
	2.135	-0.346	0.000	2.163
CHELPG
AIM
ESP

	x	y	z
x	2.708	-1.442	0.000
y	-1.442	3.467	0.000
z	0.000	0.000	1.323

<r²>	35.646
(<r²>)^1/2	5.970