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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	-168.565635
Energy at 298.15K
HF Energy	-168.565635
Nuclear repulsion energy	59.473680

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	3444	3426	249.34	39.18	0.22	0.36
2	Σ	2245	2233	342.51	32.18	0.08	0.15
3	Σ	1235	1229	99.64	24.57	0.24	0.39
4	Π	533	530	2.11	0.69	0.75	0.86
4	Π	533	530	2.11	0.69	0.75	0.86
5	Π	161i	160i	105.45	11.02	0.75	0.86
5	Π	161i	160i	105.45	11.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.203
N2	0.000	0.000	-0.022
C3	0.000	0.000	-1.200
H4	0.000	0.000	-2.269

	O1	N2	C3	H4
O1		1.2249	2.4026	3.4720
N2	1.2249		1.1777	2.2470
C3	2.4026	1.1777		1.0694
H4	3.4720	2.2470	1.0694

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

using model chemistry: BLYP/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	-168.565791
Energy at 298.15K	-168.566340
HF Energy	-168.565791
Nuclear repulsion energy	59.454853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3385	189.69
2	A'	2217	2205	357.71
3	A'	1242	1235	82.62
4	A'	522	519	7.73
5	A'	282	280	146.78
6	A"	527	525	3.40

Atom	x (Å)	y (Å)
O1	-0.763	-0.926
N2	0.000	0.030
C3	0.818	0.885
H4	1.194	1.889

	O1	N2	C3	H4
O1		1.2226	2.4038	3.4286
N2	1.2226		1.1836	2.2101
C3	2.4038	1.1836		1.0723
H4	3.4286	2.2101	1.0723

Number	Element	Mulliken
1	O	-0.150
2	N	-0.051
3	C	-0.058
4	H	0.259

	x	y	z	Total
	0.000	0.000	-3.154	3.154
CHELPG
AIM
ESP

<r²>	35.475
(<r²>)^1/2	5.956

Number	Element	Mulliken
1	O	-0.126
2	N	0.028
3	C	-0.122
4	H	0.220