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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	-168.443084
Energy at 298.15K
HF Energy	-168.443084
Nuclear repulsion energy	59.422409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3570	3419	230.90
2	Σ	2296	2199	214.84
3	Σ	1212	1160	90.85
4	X_pi	514	492	4.31
4	X_pi	514	492	4.31
5	X_pi	371	355	111.68
5	X_pi	371	355	111.68

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.207
N2	0.000	0.000	-0.029
C3	0.000	0.000	-1.199
H4	0.000	0.000	-2.259

	O1	N2	C3	H4
O1		1.2353	2.4052	3.4659
N2	1.2353		1.1700	2.2307
C3	2.4052	1.1700		1.0607
H4	3.4659	2.2307	1.0607

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

using model chemistry: B3PW91/6-31G

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	-168.443085
Energy at 298.15K	-168.443703
HF Energy	-168.443085
Nuclear repulsion energy	59.415732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3420	230.82
2	A'	2296	2199	214.30
3	A'	1210	1159	90.96
4	A'	514	492	4.18
5	A'	370	354	111.74
6	A"	498	477	32.52

Atom	x (Å)	y (Å)
O1	-0.008	-1.207
N2	0.000	0.029
C3	0.008	1.199
H4	0.015	2.259

	O1	N2	C3	H4
O1		1.2356	2.4055	3.4662
N2	1.2356		1.1699	2.2306
C3	2.4055	1.1699		1.0606
H4	3.4662	2.2306	1.0606

Number	Element	Mulliken
1	O	-0.379
2	N	0.062
3	C	0.006
4	H	0.310

	x	y	z	Total
	0.000	0.000	-3.543	3.543
CHELPG
AIM
ESP

<r²>	35.253
(<r²>)^1/2	5.937

Number	Element	Mulliken
1	O	-0.379
2	N	0.062
3	C	0.007
4	H	0.310