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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	-168.416755
Energy at 298.15K
HF Energy	-168.416755
Nuclear repulsion energy	59.882603

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	3464	3443	242.30	30.92	0.27	0.42
2	Σ	2302	2289	291.10	16.97	0.12	0.21
3	Σ	1302	1294	73.68	21.18	0.29	0.45
4	Π	553	549	1.12	0.54	0.75	0.86
4	Π	553	549	1.12	0.54	0.75	0.86
5	Π	278i	277i	85.74	1.93	0.75	0.86
5	Π	278i	277i	85.74	1.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.191
N2	0.000	0.000	-0.013
C3	0.000	0.000	-1.194
H4	0.000	0.000	-2.270

	O1	N2	C3	H4
O1		1.2044	2.3857	3.4614
N2	1.2044		1.1812	2.2570
C3	2.3857	1.1812		1.0757
H4	3.4614	2.2570	1.0757

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

using model chemistry: PBEPBE/cc-pVDZ

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	-168.417336
Energy at 298.15K	-168.418037
HF Energy	-168.417336
Nuclear repulsion energy	59.836336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3370	161.16
2	A'	2260	2247	313.91
3	A'	1305	1298	53.73
4	A'	548	545	3.41
5	A'	376	374	148.42
6	A"	551	548	1.46

Atom	x (Å)	y (Å)
O1	-1.034	-0.582
N2	0.000	0.030
C3	1.089	0.511
H4	1.736	1.378

	O1	N2	C3	H4
O1		1.2015	2.3879	3.3933
N2	1.2015		1.1906	2.1979
C3	2.3879	1.1906		1.0815
H4	3.3933	2.1979	1.0815

Number	Element	Mulliken
1	O	-0.245
2	N	0.196
3	C	-0.051
4	H	0.100

	x	y	z	Total
	0.000	0.000	-2.546	2.546
CHELPG
AIM
ESP

<r²>	34.802
(<r²>)^1/2	5.899

Number	Element	Mulliken
1	O	-0.231
2	N	0.212
3	C	-0.083
4	H	0.102