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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	-168.490900
Energy at 298.15K
HF Energy	-168.490900
Nuclear repulsion energy	59.921965

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	3481	3421	240.16	37.64	0.22	0.36
2	Σ	2290	2250	369.52	30.72	0.08	0.15
3	Σ	1279	1257	98.78	25.32	0.24	0.39
4	Π	544	535	2.00	0.67	0.75	0.86
4	Π	544	535	2.00	0.67	0.75	0.86
5	Π	169i	166i	106.71	11.06	0.75	0.86
5	Π	169i	166i	106.71	11.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.193
N2	0.000	0.000	-0.019
C3	0.000	0.000	-1.192
H4	0.000	0.000	-2.258

	O1	N2	C3	H4
O1		1.2112	2.3844	3.4506
N2	1.2112		1.1732	2.2394
C3	2.3844	1.1732		1.0662
H4	3.4506	2.2394	1.0662

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

using model chemistry: B97D3/6-31+G**

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	-168.491070
Energy at 298.15K	-168.491645
HF Energy	-168.491070
Nuclear repulsion energy	59.901951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3438	3378	181.89
2	A'	2260	2222	386.25
3	A'	1285	1263	81.24
4	A'	534	525	7.33
5	A'	286	281	148.43
6	A"	539	529	3.21

Atom	x (Å)	y (Å)
O1	-0.845	0.837
N2	0.000	-0.028
C3	0.898	-0.792
H4	1.372	-1.750

	O1	N2	C3	H4
O1		1.2088	2.3857	3.4068
N2	1.2088		1.1794	2.2020
C3	2.3857	1.1794		1.0690
H4	3.4068	2.2020	1.0690

Number	Element	Mulliken
1	O	-0.160
2	N	-0.003
3	C	-0.111
4	H	0.274

	x	y	z	Total
	0.000	0.000	-3.074	3.074
CHELPG
AIM
ESP

<r²>	34.968
(<r²>)^1/2	5.913

Number	Element	Mulliken
1	O	-0.136
2	N	0.077
3	C	-0.175
4	H	0.235