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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	-168.523648
Energy at 298.15K
HF Energy	-168.523648
Nuclear repulsion energy	60.538648

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	3530	3363	273.74	21.74	0.26	0.42
2	Σ	2376	2263	373.00	29.77	0.15	0.26
3	Σ	1343	1279	126.18	18.02	0.30	0.46
4	Π	581	553	0.28	0.68	0.75	0.86
4	Π	581	553	0.28	0.68	0.75	0.86
5	Π	227	217	88.55	2.65	0.75	0.86
5	Π	227	217	88.55	2.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.179
N2	0.000	0.000	-0.016
C3	0.000	0.000	-1.179
H4	0.000	0.000	-2.249

	O1	N2	C3	H4
O1		1.1953	2.3582	3.4278
N2	1.1953		1.1628	2.2325
C3	2.3582	1.1628		1.0697
H4	3.4278	2.2325	1.0697

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

using model chemistry: wB97X-D/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	-168.518043
Energy at 298.15K
HF Energy	-168.518043
Nuclear repulsion energy	60.524900

Atom	x (Å)	y (Å)
O1	-1.057	0.547
N2	0.000	-0.044
C3	1.092	-0.482
H4	1.905	-1.177

	O1	N2	C3	H4
O1		1.2115	2.3831	3.4276
N2	1.2115		1.1766	2.2163
C3	2.3831	1.1766		1.0696
H4	3.4276	2.2163	1.0696

Number	Element	Mulliken
1	O	-0.299
2	N	0.221
3	C	-0.053
4	H	0.131

	x	y	z	Total
	0.000	0.000	-3.088	3.088
CHELPG
AIM
ESP

<r²>	34.229
(<r²>)^1/2	5.851

Number	Element	Mulliken
1	O	-0.217
2	N	0.082
3	C	-0.153
4	H	0.288