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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	-167.568892
Energy at 298.15K
HF Energy	-167.568892
Nuclear repulsion energy	59.369761

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	3561	3375	233.56	25.52	0.21	0.35
2	Σ	2293	2174	180.66	21.54	0.23	0.37
3	Σ	1137	1078	90.40	12.14	0.35	0.52
4	Π	650	616	120.78	2.62	0.75	0.86
4	Π	650	616	120.78	2.62	0.75	0.86
5	Π	552	523	3.33	0.51	0.75	0.86
5	Π	552	523	3.33	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.209
N2	0.000	0.000	-0.033
C3	0.000	0.000	-1.198
H4	0.000	0.000	-2.257

	O1	N2	C3	H4
O1		1.2427	2.4071	3.4665
N2	1.2427		1.1644	2.2238
C3	2.4071	1.1644		1.0594
H4	3.4665	2.2238	1.0594

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

using model chemistry: wB97X-D/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	-167.568886
Energy at 298.15K
HF Energy	-167.568886
Nuclear repulsion energy	59.368046

Atom	x (Å)	y (Å)
O1	-1.033	0.612
N2	0.000	-0.046
C3	1.069	-0.549
H4	1.852	-1.274

	O1	N2	C3	H4
O1		1.2251	2.4015	3.4471
N2	1.2251		1.1814	2.2222
C3	2.4015	1.1814		1.0672
H4	3.4471	2.2222	1.0672

Number	Element	Mulliken
1	O	-0.395
2	N	-0.142
3	C	0.167
4	H	0.369

	x	y	z	Total
	0.000	0.000	-3.274	3.274
CHELPG
AIM
ESP

<r²>	35.165
(<r²>)^1/2	5.930

Number	Element	Mulliken
1	O	-0.397
2	N	-0.062
3	C	0.110
4	H	0.349