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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	-168.552042
Energy at 298.15K
HF Energy	-168.552042
Nuclear repulsion energy	60.391448

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	3461	3461	231.58	38.18	0.22	0.36
2	Σ	2276	2276	393.07	37.13	0.04	0.07
3	Σ	1275	1275	103.88	28.87	0.18	0.31
4	Π	545	545	4.21	0.14	0.75	0.86
4	Π	545	545	4.21	0.14	0.75	0.86
5	Π	199i	199i	71.71	4.60	0.75	0.86
5	Π	199i	199i	71.71	4.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.183
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.183
H4	0.000	0.000	-2.245

	O1	N2	C3	H4
O1		1.2002	2.3653	3.4278
N2	1.2002		1.1652	2.2277
C3	2.3653	1.1652		1.0625
H4	3.4278	2.2277	1.0625

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

using model chemistry: B97D3/daug-cc-pVTZ

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	-168.552194
Energy at 298.15K
HF Energy	-168.552194
Nuclear repulsion energy	60.375454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3425	3425	185.33	49.58	0.24	0.39
2	A'	2252	2252	406.79	31.84	0.03	0.05
3	A'	1280	1280	88.10	30.76	0.18	0.30
4	A'	544	544	5.71	0.21	0.70	0.82
5	A'	275	275	123.74	3.00	0.57	0.72
6	A"	545	545	4.58	0.16	0.75	0.86

Atom	x (Å)	y (Å)
O1	0.852	-0.817
N2	0.000	0.026
C3	-0.900	0.775
H4	-1.417	1.706

	O1	N2	C3	H4
O1		1.1980	2.3662	3.3923
N2	1.1980		1.1704	2.1975
C3	2.3662	1.1704		1.0650
H4	3.3923	2.1975	1.0650

Number	Element	Mulliken
1	O	-1.159
2	N	0.224
3	C	-0.510
4	H	1.446

	x	y	z	Total
	0.000	0.000	-2.896	2.896
CHELPG
AIM
ESP

<r²>	34.571
(<r²>)^1/2	5.880

Number	Element	Mulliken
1	O	-1.121
2	N	0.355
3	C	-0.462
4	H	1.227