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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	-168.641647
Energy at 298.15K
HF Energy	-168.641647
Nuclear repulsion energy	60.459381

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	3510	3383	261.85	29.32	0.20	0.33
2	Σ	2321	2237	385.43	33.79	0.10	0.18
3	Σ	1286	1239	123.54	20.94	0.27	0.42
4	Π	553	533	3.37	0.37	0.75	0.86
4	Π	553	533	3.37	0.37	0.75	0.86
5	Π	82	79	94.79	9.04	0.75	0.86
5	Π	82	79	94.79	9.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.182
N2	0.000	0.000	-0.020
C3	0.000	0.000	-1.180
H4	0.000	0.000	-2.241

	O1	N2	C3	H4
O1		1.2019	2.3623	3.4232
N2	1.2019		1.1604	2.2214
C3	2.3623	1.1604		1.0610
H4	3.4232	2.2214	1.0610

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

using model chemistry: TPSSh/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	-168.641648
Energy at 298.15K	-168.641961
HF Energy	-168.641648
Nuclear repulsion energy	60.459132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3511	3383	260.96
2	A'	2322	2237	385.85
3	A'	1287	1240	123.24
4	A'	553	533	3.43
5	A'	94	91	95.61
6	A"	553	533	3.58

Atom	x (Å)	y (Å)
O1	-0.140	-1.174
N2	0.000	0.020
C3	0.147	1.171
H4	0.237	2.228

	O1	N2	C3	H4
O1		1.2018	2.3623	3.4228
N2	1.2018		1.1605	2.2210
C3	2.3623	1.1605		1.0610
H4	3.4228	2.2210	1.0610

Number	Element	Mulliken
1	O	-0.258
2	N	0.263
3	C	-0.199
4	H	0.193

	x	y	z	Total
	0.000	0.000	-3.128	3.128
CHELPG
AIM
ESP

<r²>	34.471
(<r²>)^1/2	5.871

Number	Element	Mulliken
1	O	-0.258
2	N	0.263
3	C	-0.199
4	H	0.194