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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	-168.462751
Energy at 298.15K
HF Energy	-168.268724
Nuclear repulsion energy	60.356839

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	3542	3382	255.78	28.38	0.25	0.39
2	Σ	2320	2215	322.30	11.12	0.15	0.25
3	Σ	1300	1242	77.73	25.91	0.25	0.40
4	Π	572	546	1.61	0.50	0.75	0.86
4	Π	572	546	1.61	0.50	0.75	0.86
5	Π	236i	225i	71.64	1.56	0.75	0.86
5	Π	236i	225i	71.64	1.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.184
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.184
H4	0.000	0.000	-2.242

	O1	N2	C3	H4
O1		1.2015	2.3675	3.4256
N2	1.2015		1.1659	2.2241
C3	2.3675	1.1659		1.0582
H4	3.4256	2.2241	1.0582

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-168.462993
Energy at 298.15K	-168.463658
HF Energy	-168.267215
Nuclear repulsion energy	60.331020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3349	198.86
2	A'	2294	2191	337.54
3	A'	1305	1246	61.31
4	A'	568	542	3.31
5	A'	321	307	143.26
6	A"	571	546	1.71

Atom	x (Å)	y (Å)
O1	-0.863	-0.805
N2	0.000	0.027
C3	0.914	0.761
H4	1.420	1.693

	O1	N2	C3	H4
O1		1.1989	2.3689	3.3850
N2	1.1989		1.1724	2.1898
C3	2.3689	1.1724		1.0611
H4	3.3850	2.1898	1.0611

Number	Element	Mulliken
1	O	-0.425
2	N	0.440
3	C	-0.278
4	H	0.263

	x	y	z	Total
	0.000	0.000	-2.970	2.970
CHELPG
AIM
ESP

<r²>	34.303
(<r²>)^1/2	5.857

Number	Element	Mulliken
1	O	-0.415
2	N	0.477
3	C	-0.308
4	H	0.246