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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	-168.106627
Energy at 298.15K	-168.107164
HF Energy	-167.630119
Nuclear repulsion energy	60.256955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3594	3344	285.83
2	Σ	2385	2219	431.49
3	Σ	1295	1205	209.79
4	Π	563	524	0.98
4	Π	563	524	0.98
5	Π	258	240	95.50
5	Π	258	240	95.50

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.188
N2	0.000	0.000	-0.024
C3	0.000	0.000	-1.183
H4	0.000	0.000	-2.240

	O1	N2	C3	H4
O1		1.2111	2.3701	3.4277
N2	1.2111		1.1591	2.2166
C3	2.3701	1.1591		1.0576
H4	3.4277	2.2166	1.0576

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

using model chemistry: MP3/6-31+G**

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	-168.117110
Energy at 298.15K	-168.117680
HF Energy	-167.636777
Nuclear repulsion energy	60.169050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3344	285.93
2	A'	2385	2219	430.67
3	A'	1295	1205	210.01
4	A'	563	524	1.00
5	A'	260	242	95.42
6	A"	552	514	10.02

Atom	x (Å)	y (Å)
O1	-0.003	-1.190
N2	0.000	0.026
C3	0.003	1.183
H4	0.006	2.243

	O1	N2	C3	H4
O1		1.2166	2.3737	3.4331
N2	1.2166		1.1571	2.2165
C3	2.3737	1.1571		1.0594
H4	3.4331	2.2165	1.0594