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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	-168.194521
Energy at 298.15K
HF Energy	-167.651367
Nuclear repulsion energy	59.477873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3474	3397
2	Σ	2231	2182
3	Σ	1227	1200
4	Π	513	502
4	Π	513	502
5	Π	257i	251i
5	Π	257i	251i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.202
N2	0.000	0.000	-0.020
C3	0.000	0.000	-1.200
H4	0.000	0.000	-2.274

	O1	N2	C3	H4
O1		1.2221	2.4019	3.4763
N2	1.2221		1.1798	2.2542
C3	2.4019	1.1798		1.0744
H4	3.4763	2.2542	1.0744

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

using model chemistry: QCISD(T)/aug-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	-168.194989
Energy at 298.15K	-168.195608
HF Energy	-167.646432
Nuclear repulsion energy	59.450194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3425	3349
2	A'	2184	2135
3	A'	1241	1213
4	A'	512	501
5	A'	350	342
6	A"	513	501

Atom	x (Å)	y (Å)
O1	-0.996	-0.662
N2	0.000	0.037
C3	1.053	0.593
H4	1.655	1.487

	O1	N2	C3	H4
O1		1.2173	2.4030	3.4136
N2	1.2173		1.1905	2.2009
C3	2.4030	1.1905		1.0785
H4	3.4136	2.2009	1.0785