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

	hartrees
Energy at 0K	-166.984420
Energy at 298.15K	-166.985539
HF Energy	-166.676625
Nuclear repulsion energy	58.856054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3582	3333	215.40
2	Σ	2256	2099	184.34
3	Σ	1018	947	129.54
4	Π	633	589	106.69
4	Π	633	589	106.69
5	Π	524	488	0.06
5	Π	524	488	0.06

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.224
N2	0.000	0.000	-0.043
C3	0.000	0.000	-1.205
H4	0.000	0.000	-2.264

	O1	N2	C3	H4
O1		1.2666	2.4290	3.4875
N2	1.2666		1.1624	2.2209
C3	2.4290	1.1624		1.0585
H4	3.4875	2.2209	1.0585

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

using model chemistry: CID/3-21G*

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	-166.984419
Energy at 298.15K	-166.985261
HF Energy	-166.676632
Nuclear repulsion energy	58.844818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3582	3333	215.34
2	A'	2256	2099	183.82
3	A'	1016	945	129.49
4	A'	634	590	106.59
5	A'	524	488	0.07
6	A"	550	512	20.88

Atom	x (Å)	y (Å)
O1	-0.001	-1.224
N2	0.000	0.043
C3	0.001	1.205
H4	0.003	2.264

	O1	N2	C3	H4
O1		1.2671	2.4294	3.4880
N2	1.2671		1.1624	2.2209
C3	2.4294	1.1624		1.0585
H4	3.4880	2.2209	1.0585