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	hartrees
Energy at 0K	-167.761384
Energy at 298.15K	-167.762477
HF Energy	-167.761384
Nuclear repulsion energy	60.030735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3919	3521	201.94
2	A'	2483	2231	1046.83
3	A'	1459	1311	0.15
4	A'	854	768	270.65
5	A'	591	531	167.85
6	A"	699	628	24.11

Atom	x (Å)	y (Å)
H1	1.188	-1.478
N2	0.261	-1.122
C3	0.000	0.047
O4	-0.377	1.131

	H1	N2	C3	O4
H1		0.9935	1.9337	3.0430
N2	0.9935		1.1978	2.3417
C3	1.9337	1.1978		1.1478
O4	3.0430	2.3417	1.1478

Number	Element	Mulliken
1	H	0.419
2	N	-0.756
3	C	0.799
4	O	-0.462

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

using model chemistry: HF/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	Total
	1.988	-1.257	2.352
CHELPG	2.038	-1.240	2.386
AIM	-0.588	0.273	0.649
ESP	2.052	-1.230	2.393

	x	y	z
x	1.563	-0.541	0.000
y	-0.541	4.016	-0.003
z	0.000	-0.003	1.255

<r²>	34.632
(<r²>)^1/2	5.885