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	hartrees
Energy at 0K	-168.703531
Energy at 298.15K	-168.704460
HF Energy	-168.703531
Nuclear repulsion energy	58.105093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3615	133.75
2	A'	2353	2279	119.31
3	A'	1246	1206	90.38
4	A'	1088	1053	72.34
5	A'	453	439	13.35
6	A"	509	493	1.84

Atom	x (Å)	y (Å)
N1	-0.228	1.316
C2	0.000	0.182
O3	0.075	-1.113
H4	0.998	-1.402

	N1	C2	O3	H4
N1		1.1559	2.4470	2.9812
C2	1.1559		1.2972	1.8725
O3	2.4470	1.2972		0.9676
H4	2.9812	1.8725	0.9676

Number	Element	Mulliken
1	N	-0.146
2	C	0.082
3	O	-0.188
4	H	0.252

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

using model chemistry: TPSSh/cc-pVTZ

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
	1.434	-3.678	0.000	3.948
CHELPG
AIM
ESP

	x	y	z
x	2.193	-0.108	0.000
y	-0.108	4.412	0.000
z	0.000	0.000	1.985

<r²>	36.105
(<r²>)^1/2	6.009