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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	-168.122536
Energy at 298.15K
HF Energy	-167.624415
Nuclear repulsion energy	59.736525

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	3586	3358	263.94	34.49	0.23	0.38
2	Σ	2283	2138	418.62	2.60	0.05	0.09
3	Σ	1328	1244	52.94	31.12	0.28	0.44
4	Π	556	520	1.19	0.17	0.75	0.86
4	Π	556	520	1.19	0.17	0.75	0.86
5	Π	384i	359i	87.67	1.91	0.75	0.86
5	Π	384i	359i	87.67	1.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.195
N2	0.000	0.000	-0.014
C3	0.000	0.000	-1.200
H4	0.000	0.000	-2.259

	O1	N2	C3	H4
O1		1.2087	2.3949	3.4534
N2	1.2087		1.1862	2.2447
C3	2.3949	1.1862		1.0585
H4	3.4534	2.2447	1.0585

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

using model chemistry: MP2/6-31G**

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	-168.123784
Energy at 298.15K	-168.124638
HF Energy	-167.618301
Nuclear repulsion energy	59.668568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3306	161.12
2	A'	2274	2130	380.52
3	A'	1328	1244	30.46
4	A'	595	558	96.17
5	A'	502	470	36.07
6	A"	577	540	1.92

Atom	x (Å)	y (Å)
O1	-1.093	-0.470
N2	0.000	0.038
C3	1.146	0.387
H4	1.864	1.170

	O1	N2	C3	H4
O1		1.2053	2.3975	3.3816
N2	1.2053		1.1982	2.1811
C3	2.3975	1.1982		1.0628
H4	3.3816	2.1811	1.0628