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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	-168.622356
Energy at 298.15K
HF Energy	-168.622356
Nuclear repulsion energy	60.426258

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	3510	3381	224.17	25.35	0.27	0.42
2	Σ	2325	2239	350.48	26.21	0.12	0.21
3	Σ	1297	1249	110.24	19.46	0.29	0.46
4	Π	569	548	1.44	0.34	0.75	0.86
4	Π	569	548	1.44	0.34	0.75	0.86
5	Π	170i	164i	98.52	5.99	0.75	0.86
5	Π	170i	164i	98.52	5.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.182
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.181
H4	0.000	0.000	-2.243

	O1	N2	C3	H4
O1		1.2006	2.3639	3.4253
N2	1.2006		1.1633	2.2247
C3	2.3639	1.1633		1.0614
H4	3.4253	2.2247	1.0614

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

using model chemistry: TPSSh/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	-168.622452
Energy at 298.15K	-168.622931
HF Energy	-168.622452
Nuclear repulsion energy	60.427660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3359	194.49
2	A'	2310	2225	366.96
3	A'	1304	1256	98.51
4	A'	568	547	2.62
5	A'	184	178	136.56
6	A"	569	548	1.47

Atom	x (Å)	y (Å)
O1	-0.725	-0.932
N2	0.000	0.023
C3	0.766	0.903
H4	1.199	1.874

	O1	N2	C3	H4
O1		1.1987	2.3641	3.4016
N2	1.1987		1.1667	2.2050
C3	2.3641	1.1667		1.0628
H4	3.4016	2.2050	1.0628

Number	Element	Mulliken
1	O	-0.349
2	N	0.087
3	C	-0.060
4	H	0.322

	x	y	z	Total
	0.000	0.000	-3.038	3.038
CHELPG
AIM
ESP

<r²>	34.381
(<r²>)^1/2	5.864

Number	Element	Mulliken
1	O	-0.344
2	N	0.112
3	C	-0.080
4	H	0.312