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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	-168.517403
Energy at 298.15K	-168.512257
HF Energy	-168.586686
Nuclear repulsion energy	60.528707

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	3523	3400	248.18	25.49	0.24	0.39
2	Σ	2360	2277	307.48	20.86	0.18	0.30
3	Σ	1308	1263	106.72	19.49	0.24	0.39
4	Π	580	559	0.91	0.78	0.75	0.86
4	Π	580	559	0.91	0.78	0.75	0.86
5	Π	100	96	73.09	1.44	0.75	0.86
5	Π	100	96	73.09	1.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
N2	0.000	0.000	-0.020
C3	0.000	0.000	-1.179
H4	0.000	0.000	-2.238

	O1	N2	C3	H4
O1		1.2004	2.3594	3.4192
N2	1.2004		1.1590	2.2187
C3	2.3594	1.1590		1.0597
H4	3.4192	2.2187	1.0597

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

using model chemistry: G4

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	-168.517624
Energy at 298.15K	-168.512744
HF Energy	-168.586686
Nuclear repulsion energy	60.531851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3523	3400	248.15
2	Σ	2360	2277	307.55
3	Σ	1308	1263	106.64
4	Π	580	560	0.90
4	Π	580	560	0.90
5	Π	99	96	73.09
5	Π	99	96	73.09

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	-1.181
N2	0.000	0.000	0.020
C3	0.000	0.000	1.179
H4	0.000	0.000	2.238

Number	Element	Mulliken
1	O	-0.430
2	N	0.434
3	C	-0.264
4	H	0.260

	x	y	z	Total
	0.000	0.000	-3.032	3.032
CHELPG
AIM
ESP

<r²>	34.129
(<r²>)^1/2	5.842

Number	Element	Mulliken
1	O	-0.430
2	N	0.434
3	C	-0.264
4	H	0.260