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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	-168.144851
Energy at 298.15K
HF Energy	-167.624806
Nuclear repulsion energy	59.694194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3523	3420
2	Σ	2305	2237
3	Σ	1265	1228
4	Π	549	533
4	Π	549	533
5	Π	233i	226i
5	Π	233i	226i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.198
N2	0.000	0.000	-0.022
C3	0.000	0.000	-1.195
H4	0.000	0.000	-2.262

	O1	N2	C3	H4
O1		1.2207	2.3934	3.4603
N2	1.2207		1.1726	2.2396
C3	2.3934	1.1726		1.0669
H4	3.4603	2.2396	1.0669

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

using model chemistry: CCSD(T)=FULL/6-31G*

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	-168.145143
Energy at 298.15K	-168.145767
HF Energy	-167.620644
Nuclear repulsion energy	59.670559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3484	3382
2	A'	2270	2203
3	A'	1274	1237
4	A'	542	526
5	A'	325	316
6	A"	546	530

Atom	x (Å)	y (Å)
O1	-0.844	-0.845
N2	0.000	0.032
C3	0.900	0.796
H4	1.353	1.764

	O1	N2	C3	H4
O1		1.2176	2.3948	3.4115
N2	1.2176		1.1803	2.1981
C3	2.3948	1.1803		1.0693
H4	3.4115	2.1981	1.0693