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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-168.161735
Energy at 298.15K
HF Energy	-167.639999
Nuclear repulsion energy	59.887815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3511	3511
2	Σ	2277	2277
3	Σ	1290	1290
4	Π	556	556
4	Π	556	556
5	Π	314i	314i
5	Π	314i	314i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.192
N2	0.000	0.000	-0.015
C3	0.000	0.000	-1.194
H4	0.000	0.000	-2.268

	O1	N2	C3	H4
O1		1.2063	2.3853	3.4594
N2	1.2063		1.1791	2.2531
C3	2.3853	1.1791		1.0740
H4	3.4594	2.2531	1.0740

All results from a given calculation for HCNO (fulminic acid)

using model chemistry: QCISD(TQ)=FULL/cc-pVDZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	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

	hartrees
Energy at 0K	-168.162708
Energy at 298.15K	-168.163456
HF Energy	-167.633638
Nuclear repulsion energy	59.853342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3438	3438
2	A'	2220	2220
3	A'	1309	1309
4	A'	547	547
5	A'	425	425
6	A"	551	551

Atom	x (Å)	y (Å)
O1	-1.060	-0.528
N2	0.000	0.034
C3	1.121	0.445
H4	1.758	1.317

	O1	N2	C3	H4
O1		1.1999	2.3880	3.3682
N2	1.1999		1.1936	2.1762
C3	2.3880	1.1936		1.0799
H4	3.3682	2.1762	1.0799