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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-167.747253
Energy at 298.15K
HF Energy	-167.747253
Nuclear repulsion energy	60.660762

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	3448	3412	267.25	27.83	0.24	0.39
2	Σ	2351	2327	327.32	17.57	0.10	0.18
3	Σ	1344	1330	80.61	22.73	0.28	0.44
4	Π	573	567	0.19	0.66	0.75	0.86
4	Π	573	567	0.19	0.66	0.75	0.86
5	Π	142	141	91.98	3.60	0.75	0.86
5	Π	142	141	91.98	3.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.175
N2	0.000	0.000	-0.012
C3	0.000	0.000	-1.179
H4	0.000	0.000	-2.248

	O1	N2	C3	H4
O1		1.1874	2.3541	3.4230
N2	1.1874		1.1667	2.2355
C3	2.3541	1.1667		1.0689
H4	3.4230	2.2355	1.0689

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

using model chemistry: SVWN/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	-167.747254
Energy at 298.15K	-167.747699
HF Energy	-167.747254
Nuclear repulsion energy	60.660078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3445	3409	267.48
2	A'	2351	2327	327.27
3	A'	1344	1330	80.53
4	A'	573	568	0.22
5	A'	154	152	91.97
6	A"	573	568	0.30

Atom	x (Å)	y (Å)
O1	-0.011	-1.175
N2	0.000	0.012
C3	0.011	1.179
H4	0.019	2.248

	O1	N2	C3	H4
O1		1.1874	2.3541	3.4233
N2	1.1874		1.1667	2.2359
C3	2.3541	1.1667		1.0692
H4	3.4233	2.2359	1.0692

Number	Element	Mulliken
1	O	-0.290
2	N	0.075
3	C	0.002
4	H	0.214

	x	y	z	Total
	0.000	0.000	-2.719	2.719
CHELPG
AIM
ESP

<r²>	34.324
(<r²>)^1/2	5.859

Number	Element	Mulliken
1	O	-0.290
2	N	0.075
3	C	0.002
4	H	0.214