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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	-168.341830
Energy at 298.15K
HF Energy	-167.691528
Nuclear repulsion energy	60.498069

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	3533	3354	274.30	31.78	0.24	0.38
2	Σ	2280	2165	529.26	8.78	0.01	0.02
3	Σ	1330	1263	56.14	36.75	0.26	0.41
4	Π	574	545	2.03	0.03	0.75	0.86
4	Π	574	545	2.03	0.03	0.75	0.86
5	Π	346i	329i	81.28	4.36	0.75	0.86
5	Π	346i	329i	81.28	4.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.178
N2	0.000	0.000	-0.011
C3	0.000	0.000	-1.185
H4	0.000	0.000	-2.239

	O1	N2	C3	H4
O1		1.1893	2.3639	3.4177
N2	1.1893		1.1746	2.2283
C3	2.3639	1.1746		1.0538
H4	3.4177	2.2283	1.0538

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

using model chemistry: MP2=FULL/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	-168.342646
Energy at 298.15K	-168.343493
HF Energy	-167.687001
Nuclear repulsion energy	60.448063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3323	189.09
2	A'	2273	2158	490.24
3	A'	1329	1262	36.47
4	A'	573	544	27.56
5	A'	488	464	107.93
6	A"	588	559	2.61

Atom	x (Å)	y (Å)
O1	-1.063	-0.499
N2	0.000	0.028
C3	1.113	0.432
H4	1.827	1.210

	O1	N2	C3	H4
O1		1.1866	2.3667	3.3579
N2	1.1866		1.1838	2.1763
C3	2.3667	1.1838		1.0565
H4	3.3579	2.1763	1.0565