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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	-168.439521
Energy at 298.15K
HF Energy	-168.267044
Nuclear repulsion energy	60.054608

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	3535	3389	266.75	30.37	0.27	0.43
2	Σ	2301	2205	347.52	12.29	0.09	0.16
3	Σ	1304	1249	74.70	25.51	0.29	0.45
4	Π	561	537	1.18	0.32	0.75	0.86
4	Π	561	537	1.18	0.32	0.75	0.86
5	Π	266i	255i	84.46	2.34	0.75	0.86
5	Π	266i	255i	84.46	2.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.188
N2	0.000	0.000	-0.014
C3	0.000	0.000	-1.191
H4	0.000	0.000	-2.260

	O1	N2	C3	H4
O1		1.2026	2.3792	3.4480
N2	1.2026		1.1766	2.2454
C3	2.3792	1.1766		1.0688
H4	3.4480	2.2454	1.0688

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

using model chemistry: B2PLYP=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	-168.439979
Energy at 298.15K	-168.440683
HF Energy	-168.265001
Nuclear repulsion energy	60.014549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3333	186.36
2	A'	2265	2171	360.69
3	A'	1308	1254	52.79
4	A'	555	532	5.07
5	A'	369	353	156.47
6	A"	559	536	1.60

Atom	x (Å)	y (Å)
O1	-1.016	-0.608
N2	0.000	0.029
C3	1.068	0.544
H4	1.715	1.400

	O1	N2	C3	H4
O1		1.1992	2.3813	3.3900
N2	1.1992		1.1858	2.1958
C3	2.3813	1.1858		1.0733
H4	3.3900	2.1958	1.0733