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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	-168.489846
Energy at 298.15K	-168.485025
HF Energy	-168.571616
Nuclear repulsion energy	60.194790

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	3541	3400	237.70	27.45	0.24	0.38
2	Σ	2363	2269	297.48	22.36	0.19	0.31
3	Σ	1308	1256	107.94	17.87	0.28	0.44
4	Π	569	547	0.25	0.84	0.75	0.86
4	Π	569	547	0.25	0.84	0.75	0.86
5	Π	207	199	88.59	2.14	0.75	0.86
5	Π	207	199	88.59	2.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.188
N2	0.000	0.000	-0.021
C3	0.000	0.000	-1.185
H4	0.000	0.000	-2.248

	O1	N2	C3	H4
O1		1.2087	2.3728	3.4363
N2	1.2087		1.1641	2.2276
C3	2.3728	1.1641		1.0635
H4	3.4363	2.2276	1.0635

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

using model chemistry: G3B3

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	-168.490700
Energy at 298.15K	-168.485817
HF Energy	-168.571616
Nuclear repulsion energy	60.197381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3541	3400	237.66
2	A'	2363	2269	297.87
3	A'	1308	1257	107.78
4	A'	569	547	0.25
5	A'	207	198	88.63
6	A"	569	547	0.33

Atom	x (Å)	y (Å)
O1	-0.022	-1.188
N2	0.000	0.021
C3	0.023	1.185
H4	0.036	2.248

	O1	N2	C3	H4
O1		1.2085	2.3727	3.4362
N2	1.2085		1.1642	2.2276
C3	2.3727	1.1642		1.0635
H4	3.4362	2.2276	1.0635

Number	Element	Mulliken
1	O	-0.469
2	N	0.197
3	C	0.004
4	H	0.268

	x	y	z	Total
	0.000	0.000	-3.152	3.152
CHELPG
AIM
ESP

<r²>	34.422
(<r²>)^1/2	5.867

Number	Element	Mulliken
1	O	-0.469
2	N	0.197
3	C	0.004
4	H	0.268