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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	-168.210254
Energy at 298.15K
HF Energy	-167.682841
Nuclear repulsion energy	60.226733

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	3553	3368	281.84	35.22	0.20	0.33
2	Σ	2261	2143	559.52	8.74	0.01	0.01
3	Σ	1319	1251	65.21	39.26	0.26	0.41
4	Π	524	497	4.60	0.00	0.75	0.86
4	Π	524	497	4.60	0.00	0.75	0.86
5	Π	354i	335i	92.78	9.48	0.75	0.86
5	Π	354i	335i	92.78	9.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.184
N2	0.000	0.000	-0.012
C3	0.000	0.000	-1.190
H4	0.000	0.000	-2.248

	O1	N2	C3	H4
O1		1.1965	2.3742	3.4327
N2	1.1965		1.1777	2.2362
C3	2.3742	1.1777		1.0585
H4	3.4327	2.2362	1.0585

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

using model chemistry: MP2/TZVP

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	-168.211169
Energy at 298.15K	-168.211966
HF Energy	-167.677347
Nuclear repulsion energy	60.164065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3318	185.91
2	A'	2247	2129	515.38
3	A'	1319	1250	39.73
4	A'	557	528	78.11
5	A'	474	450	71.00
6	A"	549	520	5.55

Atom	x (Å)	y (Å)
O1	-1.100	-0.427
N2	0.000	0.036
C3	1.148	0.346
H4	1.913	1.082

	O1	N2	C3	H4
O1		1.1934	2.3765	3.3696
N2	1.1934		1.1886	2.1802
C3	2.3765	1.1886		1.0621
H4	3.3696	2.1802	1.0621