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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	-168.553801
Energy at 298.15K
HF Energy	-168.553801
Nuclear repulsion energy	59.556901

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	3463	3436	219.56	33.56	0.23	0.37
2	Σ	2276	2258	249.72	16.06	0.18	0.30
3	Σ	1256	1246	76.56	19.75	0.28	0.44
4	Π	540	536	0.82	0.79	0.75	0.86
4	Π	540	536	0.82	0.79	0.75	0.86
5	Π	237i	236i	85.52	1.59	0.75	0.86
5	Π	237i	236i	85.52	1.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.200
N2	0.000	0.000	-0.020
C3	0.000	0.000	-1.199
H4	0.000	0.000	-2.267

	O1	N2	C3	H4
O1		1.2207	2.3997	3.4672
N2	1.2207		1.1789	2.2465
C3	2.3997	1.1789		1.0676
H4	3.4672	2.2465	1.0676

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

using model chemistry: BLYP/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	-168.554196
Energy at 298.15K	-168.554846
HF Energy	-168.554196
Nuclear repulsion energy	59.518393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3372	145.85
2	A'	2234	2217	271.20
3	A'	1261	1252	57.77
4	A'	535	530	5.20
5	A'	355	352	144.39
6	A"	538	534	1.33

Atom	x (Å)	y (Å)
O1	-0.922	-0.762
N2	0.000	0.034
C3	0.982	0.702
H4	1.488	1.647

	O1	N2	C3	H4
O1		1.2180	2.4014	3.4075
N2	1.2180		1.1873	2.1946
C3	2.4014	1.1873		1.0722
H4	3.4075	2.1946	1.0722

Number	Element	Mulliken
1	O	-0.438
2	N	0.178
3	C	0.060
4	H	0.200

	x	y	z	Total
	0.000	0.000	-2.835	2.835
CHELPG
AIM
ESP

<r²>	34.963
(<r²>)^1/2	5.913

Number	Element	Mulliken
1	O	-0.417
2	N	0.248
3	C	-0.011
4	H	0.180