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	hartrees
Energy at 0K	-168.630216
Energy at 298.15K	-168.631226
HF Energy	-168.630216
Nuclear repulsion energy	59.111756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3587	184.92
2	A'	2371	2259	810.13
3	A'	1358	1294	0.26
4	A'	750	715	213.74
5	A'	564	537	109.06
6	A"	624	594	3.70

Atom	x (Å)	y (Å)
H1	1.683	-0.994
N2	0.678	-0.948
C3	0.000	0.061
O4	-0.803	0.908

	H1	N2	C3	O4
H1		1.0062	1.9862	3.1298
N2	1.0062		1.2157	2.3741
C3	1.9862	1.2157		1.1669
O4	3.1298	2.3741	1.1669

Number	Element	Mulliken
1	H	0.344
2	N	-0.541
3	C	0.632
4	O	-0.435

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

using model chemistry: wB97X-D/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	2.205	-0.845	0.000	2.362
CHELPG
AIM
ESP

	x	y	z
x	2.421	-1.255	0.000
y	-1.255	4.580	0.000
z	0.000	0.000	1.790

<r²>	35.472
(<r²>)^1/2	5.956