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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-167.701328
Energy at 298.15K
HF Energy	-167.701328
Nuclear repulsion energy	61.603527

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	3639	3292	312.81	10.09	0.23	0.37
2	Σ	2496	2258	448.08	126.81	0.11	0.21
3	Σ	1303	1178	305.13	5.25	0.14	0.25
4	Π	645	583	10.91	3.01	0.75	0.86
4	Π	645	583	10.91	3.01	0.75	0.86
5	Π	608	550	56.82	2.25	0.75	0.86
5	Π	608	550	56.82	2.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.164
N2	0.000	0.000	-0.028
C3	0.000	0.000	-1.151
H4	0.000	0.000	-2.204

	O1	N2	C3	H4
O1		1.1916	2.3148	3.3678
N2	1.1916		1.1232	2.1761
C3	2.3148	1.1232		1.0529
H4	3.3678	2.1761	1.0529

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

using model chemistry: HF/daug-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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3639	3292	312.94
2	A	2496	2258	450.69
3	A	1305	1181	305.02
4	A	645	583	10.41
5	A	643	582	2.00
6	A	608	550	57.42

Atom	x (Å)	y (Å)
O1	1.163	-0.000
N2	-0.028	0.000
C3	-1.151	0.000
H4	-2.204	-0.000

	O1	N2	C3	H4
O1		1.1912	2.3145	3.3674
N2	1.1912		1.1233	2.1762
C3	2.3145	1.1233		1.0529
H4	3.3674	2.1762	1.0529

Number	Element	Mulliken
1	O	-0.991
2	N	-0.269
3	C	-0.858
4	H	2.118

	x	y	z	Total
	0.000	0.000	-4.280	4.280
CHELPG
AIM
ESP

<r²>	33.531
(<r²>)^1/2	5.791

Number	Element	Mulliken
1	O	-0.991
2	N	-0.269
3	C	-0.858
4	H	2.118