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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	-168.410893
Energy at 298.15K
HF Energy	-168.410893
Nuclear repulsion energy	60.444028

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	3381	284.67	29.44	0.21	0.35
2	Σ	2380	2273	417.21	41.31	0.11	0.20
3	Σ	1335	1274	135.11	22.16	0.24	0.38
4	Π	578	552	0.24	1.14	0.75	0.86
4	Π	578	552	0.24	1.14	0.75	0.86
5	Π	305	291	107.69	9.56	0.75	0.86
5	Π	305	291	107.69	9.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.183
N2	0.000	0.000	-0.020
C3	0.000	0.000	-1.180
H4	0.000	0.000	-2.244

	O1	N2	C3	H4
O1		1.2021	2.3624	3.4262
N2	1.2021		1.1604	2.2241
C3	2.3624	1.1604		1.0638
H4	3.4262	2.2241	1.0638

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

using model chemistry: HSEh1PBE/6-31+G**

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	-168.410894
Energy at 298.15K	-168.411534
HF Energy	-168.410894
Nuclear repulsion energy	60.447166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3381	284.52
2	A'	2381	2273	417.70
3	A'	1336	1275	134.80
4	A'	578	552	0.24
5	A'	305	291	107.76
6	A"	554	529	15.40

Atom	x (Å)	y (Å)
O1	-0.018	-1.182
N2	0.000	0.019
C3	0.018	1.180
H4	0.032	2.243

	O1	N2	C3	H4
O1		1.2019	2.3623	3.4261
N2	1.2019		1.1604	2.2243
C3	2.3623	1.1604		1.0638
H4	3.4261	2.2243	1.0638

Number	Element	Mulliken
1	O	-0.209
2	N	0.010
3	C	-0.100
4	H	0.300

	x	y	z	Total
	0.000	0.000	-3.352	3.352
CHELPG
AIM
ESP

<r²>	34.534
(<r²>)^1/2	5.877

Number	Element	Mulliken
1	O	-0.209
2	N	0.010
3	C	-0.100
4	H	0.300