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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	-31.967564
Energy at 298.15K
HF Energy	-31.967564
Nuclear repulsion energy	30.687961

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	3476	3387	232.75	30.90	0.23	0.37
2	Σ	2207	2150	216.75	44.99	0.11	0.20
3	Σ	1115	1086	94.96	14.18	0.29	0.45
4	Π	483	471	13.56	0.02	0.75	0.86
4	Π	483	471	13.56	0.02	0.75	0.86
5	Π	347	338	108.38	10.43	0.75	0.86
5	Π	347	338	108.38	10.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.234
N2	0.000	0.000	-0.040
C3	0.000	0.000	-1.219
H4	0.000	0.000	-2.283

	O1	N2	C3	H4
O1		1.2738	2.4527	3.5175
N2	1.2738		1.1790	2.2438
C3	2.4527	1.1790		1.0648
H4	3.5175	2.2438	1.0648

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

using model chemistry: B3LYP/CEP-121G

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	-31.967566
Energy at 298.15K	-31.968043
HF Energy	-31.967566
Nuclear repulsion energy	30.684897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3387	232.79
2	A'	2207	2150	216.30
3	A'	1114	1086	94.97
4	A'	483	471	13.53
5	A'	347	338	108.36
6	A"	388	378	49.74

Atom	x (Å)	y (Å)
O1	-0.007	-1.234
N2	0.000	0.040
C3	0.007	1.219
H4	0.014	2.283

	O1	N2	C3	H4
O1		1.2741	2.4530	3.5178
N2	1.2741		1.1789	2.2437
C3	2.4530	1.1789		1.0648
H4	3.5178	2.2437	1.0648

Number	Element	Mulliken
1	O	-0.151
2	N	0.359
3	C	-0.472
4	H	0.264

	x	y	z	Total
	0.000	0.000	-3.858	3.858
CHELPG
AIM
ESP

<r²>	30.315
(<r²>)^1/2	5.506

Number	Element	Mulliken
1	O	-0.151
2	N	0.359
3	C	-0.472
4	H	0.264