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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	-168.478711
Energy at 298.15K
HF Energy	-168.299241
Nuclear repulsion energy	60.334356

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	3530	258.80	28.40	0.26	0.41
2	Σ	2294	2294	376.24	14.32	0.08	0.15
3	Σ	1295	1295	83.27	26.39	0.29	0.45
4	Π	560	560	1.45	0.21	0.75	0.86
4	Π	560	560	1.45	0.21	0.75	0.86
5	Π	122i	122i	86.86	4.57	0.75	0.86
5	Π	122i	122i	86.86	4.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.184
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.185
H4	0.000	0.000	-2.244

	O1	N2	C3	H4
O1		1.2002	2.3685	3.4276
N2	1.2002		1.1683	2.2274
C3	2.3685	1.1683		1.0591
H4	3.4276	2.2274	1.0591

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

using model chemistry: B2PLYP/6-311G**

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	-168.478740
Energy at 298.15K	-168.479263
HF Energy	-168.298282
Nuclear repulsion energy	60.323189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3510	226.37
2	A'	2280	2280	384.81
3	A'	1298	1298	73.04
4	A'	559	559	2.44
5	A'	219	219	123.96
6	A"	560	560	1.45

Atom	x (Å)	y (Å)
O1	-0.757	-0.908
N2	0.000	0.022
C3	0.798	0.880
H4	1.269	1.830

	O1	N2	C3	H4
O1		1.1986	2.3693	3.4060
N2	1.1986		1.1719	2.2094
C3	2.3693	1.1719		1.0605
H4	3.4060	2.2094	1.0605

Number	Element	Mulliken
1	O	-0.330
2	N	0.084
3	C	0.042
4	H	0.204

	x	y	z	Total
	0.000	0.000	-2.974	2.974
CHELPG
AIM
ESP

<r²>	34.552
(<r²>)^1/2	5.878

Number	Element	Mulliken
1	O	-0.323
2	N	0.106
3	C	0.018
4	H	0.199