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	hartrees
Energy at 0K	-168.685613
Energy at 298.15K	-168.686630
HF Energy	-168.685613
Nuclear repulsion energy	59.538200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3587	198.31
2	A'	2390	2282	816.47
3	A'	1372	1310	0.64
4	A'	735	702	189.19
5	A'	565	539	144.23
6	A"	644	615	6.83

Atom	x (Å)	y (Å)
H1	1.493	-1.244
N2	0.510	-1.040
C3	0.000	0.055
O4	-0.633	1.025

	H1	N2	C3	O4
H1		1.0035	1.9787	3.1092
N2	1.0035		1.2075	2.3600
C3	1.9787	1.2075		1.1584
O4	3.1092	2.3600	1.1584

Number	Element	Mulliken
1	H	0.270
2	N	-0.416
3	C	0.442
4	O	-0.297

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

using model chemistry: wB97X-D/TZVP

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
	2.070	-1.124	0.000	2.356
CHELPG
AIM
ESP

	x	y	z
x	2.093	-1.016	0.000
y	-1.016	4.588	0.000
z	0.000	0.000	1.626

<r²>	35.059
(<r²>)^1/2	5.921