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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	-168.194546
Energy at 298.15K
HF Energy	-167.666787
Nuclear repulsion energy	60.195108

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	3544	3367	273.00	32.34	0.26	0.41
2	Σ	2276	2163	500.96	3.38	0.00	0.00
3	Σ	1331	1265	47.70	35.56	0.28	0.44
4	Π	562	534	1.62	0.02	0.75	0.86
4	Π	562	534	1.62	0.02	0.75	0.86
5	Π	338i	322i	90.50	4.59	0.75	0.86
5	Π	338i	322i	90.50	4.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.184
N2	0.000	0.000	-0.009
C3	0.000	0.000	-1.192
H4	0.000	0.000	-2.253

	O1	N2	C3	H4
O1		1.1923	2.3761	3.4368
N2	1.1923		1.1838	2.2445
C3	2.3761	1.1838		1.0607
H4	3.4368	2.2445	1.0607

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

using model chemistry: MP2/6-311G**

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	-168.195427
Energy at 298.15K	-168.196260
HF Energy	-167.661465
Nuclear repulsion energy	60.110443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3312	178.84
2	A'	2268	2155	453.09
3	A'	1328	1261	29.44
4	A'	567	538	46.04
5	A'	485	461	89.71
6	A"	580	551	2.23

Atom	x (Å)	y (Å)
O1	-1.122	-0.364
N2	0.000	0.032
C3	1.168	0.285
H4	1.972	0.983

	O1	N2	C3	H4
O1		1.1898	2.3798	3.3743
N2	1.1898		1.1947	2.1892
C3	2.3798	1.1947		1.0652
H4	3.3743	2.1892	1.0652