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	hartrees
Energy at 0K	-168.748182
Energy at 298.15K	-168.749197
HF Energy	-168.748182
Nuclear repulsion energy	59.340445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3573	182.56
2	A'	2350	2269	737.53
3	A'	1347	1301	1.04
4	A'	739	714	199.11
5	A'	569	549	117.15
6	A"	637	615	4.89

Atom	x (Å)	y (Å)
H1	1.312	-1.451
N2	0.371	-1.100
C3	0.000	0.049
O4	-0.489	1.107

	H1	N2	C3	O4
H1		1.0040	1.9927	3.1285
N2	1.0040		1.2073	2.3689
C3	1.9927	1.2073		1.1659
O4	3.1285	2.3689	1.1659

Number	Element	Mulliken
1	H	0.258
2	N	-0.396
3	C	0.427
4	O	-0.289

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

using model chemistry: B3LYP/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
	2.101	-1.058	0.000	2.352
CHELPG
AIM
ESP

	x	y	z
x	2.237	-1.127	0.000
y	-1.127	4.505	0.000
z	0.000	0.000	1.654

<r²>	35.315
(<r²>)^1/2	5.943