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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	-168.498117
Energy at 298.15K
HF Energy	-168.498117
Nuclear repulsion energy	60.495445

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	3561	3373	270.24	25.30	0.24	0.39
2	Σ	2413	2285	339.08	31.28	0.20	0.33
3	Σ	1340	1269	149.75	15.56	0.28	0.44
4	Π	594	563	0.11	1.14	0.75	0.86
4	Π	594	563	0.11	1.14	0.75	0.86
5	Π	406	384	88.11	1.54	0.75	0.86
5	Π	406	384	88.11	1.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.182
N2	0.000	0.000	-0.021
C3	0.000	0.000	-1.178
H4	0.000	0.000	-2.242

	O1	N2	C3	H4
O1		1.2028	2.3599	3.4242
N2	1.2028		1.1571	2.2214
C3	2.3599	1.1571		1.0643
H4	3.4242	2.2214	1.0643

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

using model chemistry: M06-2X/6-31G*

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	-168.498120
Energy at 298.15K	-168.498909
HF Energy	-168.498120
Nuclear repulsion energy	60.495000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3554	3366	273.43
2	A'	2414	2286	340.47
3	A'	1343	1271	147.02
4	A'	600	568	0.05
5	A'	412	390	87.95
6	A"	599	568	0.40

Atom	x (Å)	y (Å)
O1	-0.007	-1.182
N2	0.000	0.021
C3	0.008	1.178
H4	0.010	2.242

	O1	N2	C3	H4
O1		1.2029	2.3599	3.4241
N2	1.2029		1.1570	2.2211
C3	2.3599	1.1570		1.0641
H4	3.4241	2.2211	1.0641

Number	Element	Mulliken
1	O	-0.491
2	N	0.222
3	C	-0.025
4	H	0.294

	x	y	z	Total
	0.000	0.000	-3.410	3.410
CHELPG
AIM
ESP

<r²>	34.214
(<r²>)^1/2	5.849

Number	Element	Mulliken
1	O	-0.491
2	N	0.222
3	C	-0.025
4	H	0.294