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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	-168.401107
Energy at 298.15K
HF Energy	-168.401107
Nuclear repulsion energy	60.581125

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	3547	3411	277.78	24.00	0.26	0.42
2	Σ	2392	2300	363.26	25.75	0.13	0.24
3	Σ	1357	1305	113.60	19.05	0.29	0.45
4	Π	585	563	0.35	0.63	0.75	0.86
4	Π	585	563	0.35	0.63	0.75	0.86
5	Π	158	152	88.11	2.52	0.75	0.86
5	Π	158	152	88.11	2.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.178
N2	0.000	0.000	-0.014
C3	0.000	0.000	-1.179
H4	0.000	0.000	-2.248

	O1	N2	C3	H4
O1		1.1921	2.3568	3.4261
N2	1.1921		1.1648	2.2340
C3	2.3568	1.1648		1.0692
H4	3.4261	2.2340	1.0692

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

using model chemistry: PBE1PBE/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	-168.401108
Energy at 298.15K	-168.401577
HF Energy	-168.401108
Nuclear repulsion energy	60.583042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3410	277.87
2	A'	2393	2301	363.45
3	A'	1358	1306	113.49
4	A'	586	563	0.38
5	A'	167	160	88.10
6	A"	567	545	3.51

Atom	x (Å)	y (Å)
O1	-0.001	-1.178
N2	0.000	0.014
C3	0.001	1.179
H4	0.003	2.248

	O1	N2	C3	H4
O1		1.1919	2.3567	3.4262
N2	1.1919		1.1648	2.2343
C3	2.3567	1.1648		1.0695
H4	3.4262	2.2343	1.0695

Number	Element	Mulliken
1	O	-0.294
2	N	0.209
3	C	-0.038
4	H	0.123

	x	y	z	Total
	0.000	0.000	-2.932	2.932
CHELPG
AIM
ESP

<r²>	34.218
(<r²>)^1/2	5.850

Number	Element	Mulliken
1	O	-0.294
2	N	0.209
3	C	-0.038
4	H	0.123