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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	-166.252246
Energy at 298.15K
HF Energy	-166.252246
Nuclear repulsion energy	57.800587

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	3720	3292	336.88	32.38	0.26	0.42
2	Σ	2445	2164	53.42	7.08	0.23	0.38
3	Σ	1248	1104	18.21	14.02	0.27	0.43
4	Π	482	427	3.11	0.47	0.75	0.86
4	Π	482	427	3.11	0.47	0.75	0.86
5	Π	387i	343i	63.59	0.66	0.75	0.86
5	Π	387i	343i	63.59	0.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.242
N2	0.000	0.000	-0.033
C3	0.000	0.000	-1.233
H4	0.000	0.000	-2.308

	O1	N2	C3	H4
O1		1.2749	2.4749	3.5503
N2	1.2749		1.2001	2.2755
C3	2.4749	1.2001		1.0754
H4	3.5503	2.2755	1.0754

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

using model chemistry: B3PW91/STO-3G

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	-166.254516
Energy at 298.15K	-166.255110
HF Energy	-166.254516
Nuclear repulsion energy	57.615216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3149	150.42
2	A'	2313	2047	59.89
3	A'	1261	1116	7.75
4	A'	552	489	128.22
5	A'	455	403	9.34
6	A"	488	432	6.91

Atom	x (Å)	y (Å)
O1	-1.086	-0.585
N2	0.000	0.076
C3	1.160	0.459
H4	1.725	1.392

	O1	N2	C3	H4
O1		1.2709	2.4765	3.4364
N2	1.2709		1.2217	2.1699
C3	2.4765	1.2217		1.0908
H4	3.4364	2.1699	1.0908

Number	Element	Mulliken
1	O	-0.106
2	N	-0.026
3	C	-0.030
4	H	0.162

	x	y	z	Total
	0.000	0.000	-2.172	2.172
CHELPG
AIM
ESP

<r²>	35.659
(<r²>)^1/2	5.972

Number	Element	Mulliken
1	O	-0.083
2	N	-0.027
3	C	-0.033
4	H	0.142