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	hartrees
Energy at 0K	-168.653115
Energy at 298.15K	-168.654159
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3548	155.65
2	A'	2356	2257	761.40
3	A'	1346	1289	0.17
4	A'	813	778	193.16
5	A'	567	543	82.49
6	A"	638	611	2.84

Atom	x (Å)	y (Å)
H1	1.373	-1.350
N2	0.397	-1.100
C3	0.000	0.050
O4	-0.519	1.094

	H1	N2	C3	O4
H1		1.0078	1.9604	3.0901
N2	1.0078		1.2163	2.3772
C3	1.9604	1.2163		1.1658
O4	3.0901	2.3772	1.1658

Number	Element	Mulliken
1	H	-0.008
2	N	-0.010
3	C	0.269
4	O	-0.251

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

using model chemistry: B1B95/aug-cc-pVDZ

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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	x	y	z	Total
	1.905	-0.824	0.000	2.075
CHELPG
AIM
ESP

	x	y	z
x	2.906	-1.033	0.000
y	-1.033	4.671	0.000
z	0.000	0.000	2.348

<r²>	35.326
(<r²>)^1/2	5.944