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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	-168.468250
Energy at 298.15K
HF Energy	-168.468250
Nuclear repulsion energy	60.203343

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	3440	3417	234.59	31.09	0.25	0.40
2	Σ	2280	2265	346.50	24.91	0.07	0.13
3	Σ	1282	1273	87.14	23.24	0.26	0.42
4	Π	550	546	2.34	0.32	0.75	0.86
4	Π	550	546	2.34	0.32	0.75	0.86
5	Π	223i	221i	79.91	3.56	0.75	0.86
5	Π	223i	221i	79.91	3.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.186
N2	0.000	0.000	-0.016
C3	0.000	0.000	-1.187
H4	0.000	0.000	-2.253

	O1	N2	C3	H4
O1		1.2024	2.3728	3.4394
N2	1.2024		1.1704	2.2370
C3	2.3728	1.1704		1.0665
H4	3.4394	2.2370	1.0665

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-168.468468
Energy at 298.15K	-168.469087
HF Energy	-168.468468
Nuclear repulsion energy	60.186931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3375	181.51
2	A'	2255	2239	361.39
3	A'	1287	1278	72.02
4	A'	549	545	3.53
5	A'	301	299	130.72
6	A"	550	546	2.60

Atom	x (Å)	y (Å)
O1	-0.872	-0.799
N2	0.000	0.025
C3	0.923	0.754
H4	1.439	1.691

	O1	N2	C3	H4
O1		1.2002	2.3739	3.3973
N2	1.2002		1.1760	2.2010
C3	2.3739	1.1760		1.0696
H4	3.3973	2.2010	1.0696

Number	Element	Mulliken
1	O	-0.230
2	N	0.257
3	C	-0.194
4	H	0.167

	x	y	z	Total
	0.000	0.000	-2.724	2.724
CHELPG
AIM
ESP

<r²>	34.657
(<r²>)^1/2	5.887

Number	Element	Mulliken
1	O	-0.220
2	N	0.247
3	C	-0.196
4	H	0.169