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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	-168.579322
Energy at 298.15K
HF Energy	-168.579322
Nuclear repulsion energy	60.108997

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	3541	3395	239.95	30.70	0.23	0.37
2	Σ	2349	2252	299.05	20.93	0.18	0.30
3	Σ	1304	1251	98.00	19.04	0.28	0.43
4	Π	565	542	0.88	0.76	0.75	0.86
4	Π	565	542	0.88	0.76	0.75	0.86
5	Π	79i	76i	93.86	2.29	0.75	0.86
5	Π	79i	76i	93.86	2.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.189
N2	0.000	0.000	-0.020
C3	0.000	0.000	-1.188
H4	0.000	0.000	-2.249

	O1	N2	C3	H4
O1		1.2092	2.3769	3.4388
N2	1.2092		1.1677	2.2295
C3	2.3769	1.1677		1.0618
H4	3.4388	2.2295	1.0618

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

using model chemistry: TPSSh/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	-168.579331
Energy at 298.15K	-168.579800
HF Energy	-168.579331
Nuclear repulsion energy	60.107993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3377	209.04
2	A'	2335	2239	313.05
3	A'	1310	1256	88.32
4	A'	564	540	2.42
5	A'	182	175	123.97
6	A"	565	542	1.02

Atom	x (Å)	y (Å)
O1	-0.710	-0.952
N2	0.000	0.025
C3	0.751	0.923
H4	1.176	1.898

	O1	N2	C3	H4
O1		1.2077	2.3770	3.4172
N2	1.2077		1.1707	2.2113
C3	2.3770	1.1707		1.0632
H4	3.4172	2.2113	1.0632

Number	Element	Mulliken
1	O	-0.463
2	N	0.169
3	C	0.035
4	H	0.258

	x	y	z	Total
	0.000	0.000	-3.037	3.037
CHELPG
AIM
ESP

<r²>	34.460
(<r²>)^1/2	5.870

Number	Element	Mulliken
1	O	-0.454
2	N	0.209
3	C	0.001
4	H	0.244