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	hartrees
Energy at 0K	-167.638528
Energy at 298.15K	-167.639433
HF Energy	-167.638528
Nuclear repulsion energy	57.490813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3408	108.92
2	A'	2381	2257	61.88
3	A'	1259	1193	110.99
4	A'	1051	996	97.18
5	A'	459	435	21.38
6	A"	488	462	4.15

Atom	x (Å)	y (Å)
N1	0.091	1.347
C2	0.000	0.188
O3	-0.163	-1.115
H4	0.671	-1.639

	N1	C2	O3	H4
N1		1.1624	2.4747	3.0421
C2	1.1624		1.3130	1.9466
O3	2.4747	1.3130		0.9854
H4	3.0421	1.9466	0.9854

Number	Element	Mulliken
1	N	-0.400
2	C	0.573
3	O	-0.597
4	H	0.425

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

using model chemistry: wB97X-D/3-21G*

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
	1.675	-3.495	0.000	3.876
CHELPG
AIM
ESP

	x	y	z
x	1.336	-0.028	0.000
y	-0.028	3.758	0.000
z	0.000	0.000	0.985

<r²>	36.605
(<r²>)^1/2	6.050