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	hartrees
Energy at 0K	-168.650451
Energy at 298.15K	-168.651425
HF Energy	-168.650451
Nuclear repulsion energy	58.294484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3523	87.76
2	A'	2271	2252	468.79
3	A'	1277	1267	0.34
4	A'	811	804	220.35
5	A'	543	538	44.22
6	A"	579	574	0.39

Atom	x (Å)	y (Å)
H1	1.827	-0.753
N2	0.816	-0.847
C3	0.000	0.071
O4	-0.943	0.782

	H1	N2	C3	O4
H1		1.0148	2.0038	3.1664
N2	1.0148		1.2284	2.3978
C3	2.0038	1.2284		1.1811
O4	3.1664	2.3978	1.1811

Number	Element	Mulliken
1	H	0.343
2	N	-0.574
3	C	0.592
4	O	-0.361

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

using model chemistry: BLYP/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	z	Total
	2.119	-0.315	0.000	2.142
CHELPG
AIM
ESP

	x	y	z
x	2.775	-1.459	0.000
y	-1.459	3.425	0.000
z	0.000	0.000	1.317

<r²>	35.782
(<r²>)^1/2	5.982