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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	-168.566354
Energy at 298.15K
HF Energy	-168.566354
Nuclear repulsion energy	59.617240

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	3445	3451	233.17	32.38	0.28	0.43
2	Σ	2258	2261	273.48	17.66	0.12	0.22
3	Σ	1259	1261	76.08	20.03	0.29	0.46
4	Π	540	541	1.32	0.53	0.75	0.86
4	Π	540	541	1.32	0.53	0.75	0.86
5	Π	289i	290i	82.45	1.77	0.75	0.86
5	Π	289i	290i	82.45	1.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.198
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.199
H4	0.000	0.000	-2.274

	O1	N2	C3	H4
O1		1.2144	2.3965	3.4715
N2	1.2144		1.1822	2.2571
C3	2.3965	1.1822		1.0750
H4	3.4715	2.2571	1.0750

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

using model chemistry: BLYP/cc-pVDZ

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	-168.567034
Energy at 298.15K	-168.567732
HF Energy	-168.567034
Nuclear repulsion energy	59.568828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3361	3366	145.47
2	A'	2208	2212	295.92
3	A'	1266	1268	54.20
4	A'	536	537	4.68
5	A'	393	394	151.86
6	A"	538	539	1.78

Atom	x (Å)	y (Å)
O1	-1.014	-0.628
N2	0.000	0.034
C3	1.073	0.555
H4	1.670	1.456

	O1	N2	C3	H4
O1		1.2108	2.3987	3.3982
N2	1.2108		1.1928	2.1937
C3	2.3987	1.1928		1.0814
H4	3.3982	2.1937	1.0814

Number	Element	Mulliken
1	O	-0.240
2	N	0.207
3	C	-0.045
4	H	0.078

	x	y	z	Total
	0.000	0.000	-2.605	2.605
CHELPG
AIM
ESP

<r²>	35.024
(<r²>)^1/2	5.918

Number	Element	Mulliken
1	O	-0.224
2	N	0.218
3	C	-0.075
4	H	0.081