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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	-168.439521
Energy at 298.15K
HF Energy	-168.267044
Nuclear repulsion energy	60.054608

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	3535	3388	266.75	30.37	0.27	0.43
2	Σ	2301	2204	347.52	12.29	0.09	0.16
3	Σ	1304	1249	74.70	25.51	0.29	0.45
4	Π	561	537	1.18	0.32	0.75	0.86
4	Π	561	537	1.18	0.32	0.75	0.86
5	Π	266i	255i	84.46	2.34	0.75	0.86
5	Π	266i	255i	84.46	2.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.188
N2	0.000	0.000	-0.014
C3	0.000	0.000	-1.191
H4	0.000	0.000	-2.260

	O1	N2	C3	H4
O1		1.2026	2.3792	3.4480
N2	1.2026		1.1766	2.2454
C3	2.3792	1.1766		1.0688
H4	3.4480	2.2454	1.0688

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

using model chemistry: B2PLYP=FULLultrafine/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	-168.439978
Energy at 298.15K
HF Energy	-168.265006
Nuclear repulsion energy	60.014246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3477	3332	186.53	51.32	0.28	0.44
2	A'	2265	2170	360.62	7.45	0.07	0.13
3	A'	1308	1253	52.85	28.41	0.29	0.44
4	A'	555	532	5.05	0.29	0.73	0.84
5	A'	368	352	156.34	2.97	0.20	0.33
6	A"	559	536	1.60	0.42	0.75	0.86

Atom	x (Å)	y (Å)
O1	1.015	-0.609
N2	0.000	0.029
C3	-1.068	0.544
H4	-1.715	1.401

	O1	N2	C3	H4
O1		1.1993	2.3813	3.3902
N2	1.1993		1.1858	2.1959
C3	2.3813	1.1858		1.0733
H4	3.3902	2.1959	1.0733

Number	Element	Mulliken
1	O	-0.267
2	N	0.196
3	C	-0.042
4	H	0.112

	x	y	z	Total
	0.000	0.000	-2.828	2.828
CHELPG
AIM
ESP

<r²>	34.706
(<r²>)^1/2	5.891

Number	Element	Mulliken
1	O	-0.251
2	N	0.208
3	C	-0.069
4	H	0.112