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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	-168.545387
Energy at 298.15K
HF Energy	-168.545387
Nuclear repulsion energy	58.740099

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	3540	3402	230.00	31.82	0.17	0.30
2	Σ	2248	2160	231.56	31.53	0.20	0.33
3	Σ	1155	1110	92.55	15.45	0.28	0.43
4	Π	504	485	7.12	0.32	0.75	0.86
4	Π	504	485	7.12	0.32	0.75	0.86
5	Π	346	333	114.34	10.60	0.75	0.86
5	Π	346	333	114.34	10.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.222
N2	0.000	0.000	-0.033
C3	0.000	0.000	-1.212
H4	0.000	0.000	-2.275

	O1	N2	C3	H4
O1		1.2556	2.4343	3.4975
N2	1.2556		1.1787	2.2419
C3	2.4343	1.1787		1.0632
H4	3.4975	2.2419	1.0632

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

using model chemistry: B3LYP/LANL2DZ

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	-168.545388
Energy at 298.15K	-168.545847
HF Energy	-168.545388
Nuclear repulsion energy	58.733086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3402	230.00
2	A'	2247	2160	231.21
3	A'	1154	1109	92.61
4	A'	505	485	7.18
5	A'	348	334	114.24
6	A"	367	352	85.97

Atom	x (Å)	y (Å)
O1	-0.007	-1.223
N2	0.000	0.033
C3	0.007	1.212
H4	0.015	2.275

	O1	N2	C3	H4
O1		1.2559	2.4346	3.4979
N2	1.2559		1.1787	2.2420
C3	2.4346	1.1787		1.0632
H4	3.4979	2.2420	1.0632

Number	Element	Mulliken
1	O	-0.262
2	N	0.199
3	C	-0.254
4	H	0.318

	x	y	z	Total
	0.000	0.000	-3.662	3.662
CHELPG
AIM
ESP

<r²>	35.977
(<r²>)^1/2	5.998

Number	Element	Mulliken
1	O	-0.263
2	N	0.199
3	C	-0.254
4	H	0.318