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	hartrees
Energy at 0K	-167.839430
Energy at 298.15K	-167.840560
HF Energy	-167.839430
Nuclear repulsion energy	60.385686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3882	3519	200.82
2	A'	2449	2220	1148.02
3	A'	1446	1311	0.06
4	A'	888	804	229.95
5	A'	603	547	152.00
6	A"	728	660	21.22

Atom	x (Å)	y (Å)
H1	0.806	-1.711
N2	-0.009	-1.147
C3	0.000	0.047
O4	-0.093	1.182

	H1	N2	C3	O4
H1		0.9914	1.9339	3.0298
N2	0.9914		1.1938	2.3307
C3	1.9339	1.1938		1.1392
O4	3.0298	2.3307	1.1392

Number	Element	Mulliken
1	H	0.228
2	N	-0.476
3	C	0.574
4	O	-0.326

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

using model chemistry: HF/Def2TZVPP

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
	1.708	-1.288	0.000	2.139
CHELPG
AIM
ESP

	x	y	z
x	1.988	-0.297	0.000
y	-0.297	4.413	0.000
z	0.000	0.000	1.856

<r²>	34.419
(<r²>)^1/2	5.867