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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	-32.015954
Energy at 298.15K
HF Energy	-32.015954
Nuclear repulsion energy	31.174767

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	3493	3373	236.13	24.92	0.33	0.49
2	Σ	2316	2236	310.51	32.29	0.15	0.27
3	Σ	1256	1213	122.11	17.65	0.30	0.46
4	Π	537	518	2.93	0.22	0.75	0.86
4	Π	537	518	2.93	0.22	0.75	0.86
5	Π	114	110	113.77	12.26	0.75	0.86
5	Π	114	110	113.77	12.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.209
N2	0.000	0.000	-0.025
C3	0.000	0.000	-1.203
H4	0.000	0.000	-2.277

	O1	N2	C3	H4
O1		1.2333	2.4118	3.4858
N2	1.2333		1.1786	2.2526
C3	2.4118	1.1786		1.0740
H4	3.4858	2.2526	1.0740

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

using model chemistry: B3LYP/CEP-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	-32.015955
Energy at 298.15K	-32.016269
HF Energy	-32.015955
Nuclear repulsion energy	31.174678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3373	236.11
2	A'	2316	2236	310.47
3	A'	1256	1213	122.09
4	A'	537	519	2.94
5	A'	115	111	113.86
6	A"	537	519	3.13

Atom	x (Å)	y (Å)
O1	-0.040	-1.208
N2	0.000	0.025
C3	0.042	1.202
H4	0.065	2.276

Number	Element	Mulliken
1	O	-0.135
2	N	0.567
3	C	-0.768
4	H	0.337

	x	y	z	Total
	0.000	0.000	-3.409	3.409
CHELPG
AIM
ESP

<r²>	29.492
(<r²>)^1/2	5.431

Number	Element	Mulliken
1	O	-0.135
2	N	0.567
3	C	-0.768
4	H	0.337