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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	-168.639014
Energy at 298.15K
HF Energy	-168.639014
Nuclear repulsion energy	60.568668

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	3511	3389	270.25	26.04	0.20	0.33
2	Σ	2331	2250	396.17	38.08	0.10	0.19
3	Σ	1286	1242	139.10	19.33	0.27	0.43
4	Π	552	533	2.24	0.49	0.75	0.86
4	Π	552	533	2.24	0.49	0.75	0.86
5	Π	258	249	91.33	8.78	0.75	0.86
5	Π	258	249	91.33	8.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.180
N2	0.000	0.000	-0.021
C3	0.000	0.000	-1.177
H4	0.000	0.000	-2.237

	O1	N2	C3	H4
O1		1.2011	2.3576	3.4179
N2	1.2011		1.1565	2.2168
C3	2.3576	1.1565		1.0603
H4	3.4179	2.2168	1.0603

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

using model chemistry: B3LYP/TZVP

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	-168.639013
Energy at 298.15K	-168.639579
HF Energy	-168.639013
Nuclear repulsion energy	60.564847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3511	3389	270.24
2	A'	2330	2250	396.03
3	A'	1286	1242	139.07
4	A'	553	533	2.24
5	A'	258	249	91.31
6	A"	551	532	0.49

Atom	x (Å)	y (Å)
O1	-0.001	-1.181
N2	0.000	0.021
C3	0.002	1.177
H4	0.002	2.237

	O1	N2	C3	H4
O1		1.2012	2.3577	3.4180
N2	1.2012		1.1565	2.2168
C3	2.3577	1.1565		1.0603
H4	3.4180	2.2168	1.0603

Number	Element	Mulliken
1	O	-0.265
2	N	0.227
3	C	-0.161
4	H	0.200

	x	y	z	Total
	0.000	0.000	-3.265	3.265
CHELPG
AIM
ESP

<r²>	34.481
(<r²>)^1/2	5.872

Number	Element	Mulliken
1	O	-0.265
2	N	0.227
3	C	-0.161
4	H	0.200