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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	-168.449541
Energy at 298.15K
HF Energy	-168.449541
Nuclear repulsion energy	59.572051

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	3584	3418	237.31	30.38	0.21	0.35
2	Σ	2312	2205	218.42	27.84	0.16	0.28
3	Σ	1213	1157	99.14	13.77	0.31	0.48
4	Π	519	495	3.51	0.45	0.75	0.86
4	Π	519	495	3.51	0.45	0.75	0.86
5	Π	403	385	109.36	4.03	0.75	0.86
5	Π	403	385	109.36	4.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.204
N2	0.000	0.000	-0.029
C3	0.000	0.000	-1.195
H4	0.000	0.000	-2.254

	O1	N2	C3	H4
O1		1.2332	2.3990	3.4577
N2	1.2332		1.1658	2.2246
C3	2.3990	1.1658		1.0588
H4	3.4577	2.2246	1.0588

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

using model chemistry: B1B95/6-31G

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	-168.449543
Energy at 298.15K	-168.450161
HF Energy	-168.449543
Nuclear repulsion energy	59.571981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3420	237.01
2	A'	2313	2206	218.22
3	A'	1213	1157	99.28
4	A'	519	495	3.49
5	A'	404	385	109.37
6	A"	451	430	50.59

Atom	x (Å)	y (Å)
O1	-0.004	-1.204
N2	0.000	0.029
C3	0.004	1.195
H4	0.008	2.254

	O1	N2	C3	H4
O1		1.2331	2.3990	3.4578
N2	1.2331		1.1658	2.2246
C3	2.3990	1.1658		1.0588
H4	3.4578	2.2246	1.0588

Number	Element	Mulliken
1	O	-0.382
2	N	0.072
3	C	0.009
4	H	0.302

	x	y	z	Total
	0.000	0.000	-3.625	3.625
CHELPG
AIM
ESP

<r²>	35.127
(<r²>)^1/2	5.927

Number	Element	Mulliken
1	O	-0.382
2	N	0.072
3	C	0.009
4	H	0.302