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	hartrees
Energy at 0K	-168.689018
Energy at 298.15K	-168.690063
HF Energy	-168.689018
Nuclear repulsion energy	59.519210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3726	3562	161.45
2	A'	2371	2267	763.56
3	A'	1358	1298	0.11
4	A'	796	761	198.83
5	A'	569	544	101.64
6	A"	647	618	5.36

Atom	x (Å)	y (Å)
H1	1.573	-1.126
N2	0.578	-1.004
C3	0.000	0.056
O4	-0.702	0.977

	H1	N2	C3	O4
H1		1.0027	1.9676	3.0983
N2	1.0027		1.2076	2.3589
C3	1.9676	1.2076		1.1582
O4	3.0983	2.3589	1.1582

Number	Element	Mulliken
1	H	0.193
2	N	-0.262
3	C	0.276
4	O	-0.207

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

using model chemistry: wB97X-D/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.878	-0.980	0.000	2.119
CHELPG
AIM
ESP

	x	y	z
x	2.350	-0.896	0.000
y	-0.896	4.363	0.000
z	0.000	0.000	1.851

<r²>	34.888
(<r²>)^1/2	5.907