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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	-168.310804
Energy at 298.15K
HF Energy	-168.180068
Nuclear repulsion energy	58.879497

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	3563	3563	230.64	36.37	0.22	0.37
2	Σ	2194	2194	234.63	14.28	0.12	0.22
3	Σ	1168	1168	68.75	20.63	0.32	0.48
4	Π	485	485	6.16	0.11	0.75	0.86
4	Π	485	485	6.16	0.11	0.75	0.86
5	Π	49	49	103.73	4.04	0.75	0.86
5	Π	49	49	103.73	4.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.218
N2	0.000	0.000	-0.029
C3	0.000	0.000	-1.211
H4	0.000	0.000	-2.271

	O1	N2	C3	H4
O1		1.2474	2.4292	3.4895
N2	1.2474		1.1817	2.2421
C3	2.4292	1.1817		1.0603
H4	3.4895	2.2421	1.0603

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

using model chemistry: B2PLYP/6-31G

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	-168.310805
Energy at 298.15K	-168.310920
HF Energy	-168.180077
Nuclear repulsion energy	58.879099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3562	230.68
2	A'	2194	2194	234.47
3	A'	1168	1168	68.85
4	A'	485	485	6.18
5	A'	51	51	103.69
6	A"	482	482	1.91

Atom	x (Å)	y (Å)
O1	-0.003	-1.218
N2	0.000	0.029
C3	0.003	1.211
H4	0.004	2.271

	O1	N2	C3	H4
O1		1.2475	2.4292	3.4895
N2	1.2475		1.1816	2.2420
C3	2.4292	1.1816		1.0603
H4	3.4895	2.2420	1.0603

Number	Element	Mulliken
1	O	-0.362
2	N	0.054
3	C	0.015
4	H	0.292

	x	y	z	Total
	0.000	0.000	-3.489	3.489
CHELPG
AIM
ESP

<r²>	35.797
(<r²>)^1/2	5.983

Number	Element	Mulliken
1	O	-0.362
2	N	0.054
3	C	0.015
4	H	0.292