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	hartrees
Energy at 0K	-168.645830
Energy at 298.15K	-168.646732
HF Energy	-168.645830
Nuclear repulsion energy	57.755125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3744	3603	143.20
2	A'	2351	2263	132.18
3	A'	1217	1172	89.09
4	A'	1092	1051	79.64
5	A'	441	424	15.00
6	A"	499	480	0.91

Atom	x (Å)	y (Å)
N1	-0.222	1.326
C2	0.000	0.181
O3	0.070	-1.119
H4	0.993	-1.422

	N1	C2	O3	H4
N1		1.1659	2.4620	3.0044
C2	1.1659		1.3019	1.8857
O3	2.4620	1.3019		0.9711
H4	3.0044	1.8857	0.9711

Number	Element	Mulliken
1	N	-0.320
2	C	0.442
3	O	-0.517
4	H	0.394

All results from a given calculation for HOCN (cyanic acid)

using model chemistry: TPSSh/6-31+G**

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
	1.636	-3.649	0.000	3.999
CHELPG
AIM
ESP

	x	y	z
x	2.079	-0.108	0.000
y	-0.108	4.799	0.000
z	0.000	0.000	1.923

<r²>	36.628
(<r²>)^1/2	6.052