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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	-168.479924
Energy at 298.15K
HF Energy	-168.479924
Nuclear repulsion energy	59.969214

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	3496	3427	206.41	31.48	0.24	0.38
2	Σ	2317	2272	276.99	16.16	0.17	0.29
3	Σ	1295	1270	79.89	20.35	0.28	0.43
4	Π	551	541	0.89	0.72	0.75	0.86
4	Π	551	541	0.89	0.72	0.75	0.86
5	Π	242i	237i	90.19	2.24	0.75	0.86
5	Π	242i	237i	90.19	2.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.191
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.192
H4	0.000	0.000	-2.258

	O1	N2	C3	H4
O1		1.2085	2.3826	3.4490
N2	1.2085		1.1741	2.2405
C3	2.3826	1.1741		1.0664
H4	3.4490	2.2405	1.0664

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

using model chemistry: B97D3/6-31G*

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	-168.480382
Energy at 298.15K	-168.481054
HF Energy	-168.480382
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3361	132.34
2	A'	2273	2229	302.19
3	A'	1300	1275	58.52
4	A'	545	535	5.15
5	A'	364	357	154.71
6	A"	549	538	1.30

Atom	x (Å)	y (Å)
O1	-0.966	0.688
N2	0.000	-0.032
C3	1.025	-0.624
H4	1.583	-1.538

	O1	N2	C3	H4
O1		1.2054	2.3844	3.3840
N2	1.2054		1.1832	2.1842
C3	2.3844	1.1832		1.0707
H4	3.3840	2.1842	1.0707

Number	Element	Mulliken
1	O	-0.441
2	N	0.191
3	C	-0.014
4	H	0.264

	x	y	z	Total
	0.000	0.000	-2.865	2.865
CHELPG
AIM
ESP

<r²>	34.569
(<r²>)^1/2	5.880

Number	Element	Mulliken
1	O	-0.419
2	N	0.271
3	C	-0.093
4	H	0.241