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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	-168.419839
Energy at 298.15K
HF Energy	-168.251520
Nuclear repulsion energy	59.959261

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	3563	3382	241.99	30.91	0.24	0.39
2	Σ	2318	2200	309.49	11.80	0.15	0.26
3	Σ	1297	1231	78.41	24.11	0.28	0.44
4	Π	557	529	0.84	0.49	0.75	0.86
4	Π	557	529	0.84	0.49	0.75	0.86
5	Π	199i	189i	88.04	2.26	0.75	0.86
5	Π	199i	189i	88.04	2.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.192
N2	0.000	0.000	-0.020
C3	0.000	0.000	-1.191
H4	0.000	0.000	-2.253

	O1	N2	C3	H4
O1		1.2118	2.3834	3.4451
N2	1.2118		1.1717	2.2333
C3	2.3834	1.1717		1.0617
H4	3.4451	2.2333	1.0617

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

using model chemistry: B2PLYP/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	-168.420009
Energy at 298.15K	-168.420601
HF Energy	-168.249806
Nuclear repulsion energy	59.932539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3345	187.16
2	A'	2291	2174	325.39
3	A'	1301	1235	61.60
4	A'	553	525	4.24
5	A'	286	271	146.11
6	A"	556	528	1.17

Atom	x (Å)	y (Å)
O1	-0.847	-0.834
N2	0.000	0.029
C3	0.899	0.790
H4	1.388	1.735

	O1	N2	C3	H4
O1		1.2094	2.3848	3.4059
N2	1.2094		1.1779	2.1999
C3	2.3848	1.1779		1.0643
H4	3.4059	2.1999	1.0643

Number	Element	Mulliken
1	O	-0.442
2	N	0.178
3	C	-0.015
4	H	0.279

	x	y	z	Total
	0.000	0.000	-3.117	3.117
CHELPG
AIM
ESP

<r²>	34.656
(<r²>)^1/2	5.887

Number	Element	Mulliken
1	O	-0.425
2	N	0.234
3	C	-0.070
4	H	0.261