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	hartrees
Energy at 0K	-168.670934
Energy at 298.15K	-168.671963
HF Energy	-168.670934
Nuclear repulsion energy	59.479514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3575	168.76
2	A'	2392	2288	738.85
3	A'	1363	1303	0.31
4	A'	771	738	196.29
5	A'	564	539	117.03
6	A"	644	616	6.40

Atom	x (Å)	y (Å)
H1	1.514	-1.211
N2	0.525	-1.034
C3	0.000	0.055
O4	-0.649	1.015

	H1	N2	C3	O4
H1		1.0043	1.9734	3.1035
N2	1.0043		1.2087	2.3612
C3	1.9734	1.2087		1.1587
O4	3.1035	2.3612	1.1587

Number	Element	Mulliken
1	H	0.262
2	N	-0.473
3	C	0.484
4	O	-0.274

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

using model chemistry: wB97X-D/6-311G**

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
	1.994	-1.001	0.000	2.231
CHELPG
AIM
ESP

	x	y	z
x	1.969	-0.945	0.000
y	-0.945	4.135	0.000
z	0.000	0.000	1.446

<r²>	34.921
(<r²>)^1/2	5.909