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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	-168.499956
Energy at 298.15K
HF Energy	-168.499956
Nuclear repulsion energy	60.497385

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	3551	3374	281.67	25.44	0.23	0.38
2	Σ	2412	2292	340.40	31.25	0.20	0.33
3	Σ	1340	1273	149.90	15.68	0.28	0.44
4	Π	594	564	0.11	1.17	0.75	0.86
4	Π	594	564	0.11	1.17	0.75	0.86
5	Π	402	382	88.72	1.39	0.75	0.86
5	Π	402	382	88.72	1.39	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	-2.241

	O1	N2	C3	H4
O1		1.2027	2.3600	3.4233
N2	1.2027		1.1574	2.2206
C3	2.3600	1.1574		1.0632
H4	3.4233	2.2206	1.0632

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	-168.499958
Energy at 298.15K	-168.500749
HF Energy	-168.499958
Nuclear repulsion energy	60.496926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3370	284.37
2	A'	2412	2293	342.71
3	A'	1343	1276	147.18
4	A'	599	569	0.04
5	A'	409	389	88.52
6	A"	599	569	0.32

Atom	x (Å)	y (Å)
O1	-0.008	-1.182
N2	0.000	0.021
C3	0.008	1.178
H4	0.011	2.241

	O1	N2	C3	H4
O1		1.2028	2.3601	3.4231
N2	1.2028		1.1573	2.2203
C3	2.3601	1.1573		1.0630
H4	3.4231	2.2203	1.0630

Number	Element	Mulliken
1	O	-0.491
2	N	0.211
3	C	0.024
4	H	0.256

	x	y	z	Total
	0.000	0.000	-3.397	3.397
CHELPG
AIM
ESP

<r²>	34.211
(<r²>)^1/2	5.849

Number	Element	Mulliken
1	O	-0.491
2	N	0.211
3	C	0.024
4	H	0.256