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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-167.455625
Energy at 298.15K
HF Energy	-167.455625
Nuclear repulsion energy	59.355352

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	3567	3424	220.78	27.42	0.21	0.35
2	Σ	2287	2196	176.19	19.20	0.22	0.36
3	Σ	1141	1095	80.27	12.75	0.34	0.51
4	Π	634	609	114.25	2.87	0.75	0.86
4	Π	634	609	114.25	2.87	0.75	0.86
5	Π	557	535	7.56	0.32	0.75	0.86
5	Π	557	535	7.56	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.209
N2	0.000	0.000	-0.032
C3	0.000	0.000	-1.199
H4	0.000	0.000	-2.258

	O1	N2	C3	H4
O1		1.2410	2.4080	3.4670
N2	1.2410		1.1671	2.2261
C3	2.4080	1.1671		1.0590
H4	3.4670	2.2261	1.0590

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

using model chemistry: HSEh1PBE/3-21G*

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	-167.455623
Energy at 298.15K	-167.456552
HF Energy	-167.455623
Nuclear repulsion energy	59.349158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3423	220.78
2	A'	2287	2196	175.64
3	A'	1140	1094	80.31
4	A'	634	609	114.11
5	A'	557	535	7.62
6	A"	625	600	120.45

Atom	x (Å)	y (Å)
O1	-0.019	-1.209
N2	0.000	0.032
C3	0.019	1.199
H4	0.036	2.258

	O1	N2	C3	H4
O1		1.2413	2.4083	3.4673
N2	1.2413		1.1670	2.2260
C3	2.4083	1.1670		1.0590
H4	3.4673	2.2260	1.0590

Number	Element	Mulliken
1	O	-0.387
2	N	-0.163
3	C	0.188
4	H	0.362

	x	y	z	Total
	0.000	0.000	-3.132	3.132
CHELPG
AIM
ESP

<r²>	35.197
(<r²>)^1/2	5.933

Number	Element	Mulliken
1	O	-0.387
2	N	-0.164
3	C	0.188
4	H	0.362