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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	-168.312625
Energy at 298.15K
HF Energy	-167.693633
Nuclear repulsion energy	60.238108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3516	3351	281.04	40.76	0.20	0.33
2	Σ	2242	2136	578.13	19.42	0.01	0.02
3	Σ	1310	1248	69.07	45.59	0.18	0.31
4	Π	553	527	4.37	0.00	0.75	0.86
4	Π	553	527	4.37	0.00	0.75	0.86
5	Π	298i	284i	71.68	4.97	0.75	0.86
5	Π	298i	284i	71.68	4.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.184
N2	0.000	0.000	-0.013
C3	0.000	0.000	-1.190
H4	0.000	0.000	-2.248

	O1	N2	C3	H4
O1		1.1966	2.3736	3.4324
N2	1.1966		1.1770	2.2358
C3	2.3736	1.1770		1.0587
H4	3.4324	2.2358	1.0587

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

using model chemistry: MP2/aug-cc-pVTZ

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	-168.313224
Energy at 298.15K	-168.314006
HF Energy	-167.689018
Nuclear repulsion energy	60.178745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3310	199.40
2	A'	2230	2125	540.24
3	A'	1309	1247	46.42
4	A'	554	528	29.36
5	A'	441	421	107.30
6	A"	567	540	5.36

Atom	x (Å)	y (Å)
O1	-1.069	-0.501
N2	0.000	0.031
C3	1.117	0.432
H4	1.848	1.202

	O1	N2	C3	H4
O1		1.1939	2.3762	3.3777
N2	1.1939		1.1864	2.1878
C3	2.3762	1.1864		1.0621
H4	3.3777	2.1878	1.0621