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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	-168.423232
Energy at 298.15K
HF Energy	-168.251572
Nuclear repulsion energy	59.975887

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	3564	3380	242.08	30.86	0.24	0.39
2	Σ	2320	2200	309.81	11.81	0.15	0.26
3	Σ	1298	1231	78.52	24.10	0.28	0.44
4	Π	559	530	0.76	0.50	0.75	0.86
4	Π	559	530	0.76	0.50	0.75	0.86
5	Π	179i	170i	88.10	2.24	0.75	0.86
5	Π	179i	170i	88.10	2.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.192
N2	0.000	0.000	-0.020
C3	0.000	0.000	-1.191
H4	0.000	0.000	-2.252

	O1	N2	C3	H4
O1		1.2114	2.3827	3.4443
N2	1.2114		1.1713	2.2329
C3	2.3827	1.1713		1.0616
H4	3.4443	2.2329	1.0616

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

using model chemistry: B2PLYP=FULL/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	-168.423362
Energy at 298.15K	-168.423932
HF Energy	-168.249994
Nuclear repulsion energy	59.954509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3345	191.02
2	A'	2295	2177	325.29
3	A'	1302	1235	62.72
4	A'	555	526	3.73
5	A'	266	252	143.08
6	A"	558	529	1.04

Atom	x (Å)	y (Å)
O1	-0.824	-0.857
N2	0.000	0.028
C3	0.874	0.816
H4	1.349	1.768

	O1	N2	C3	H4
O1		1.2091	2.3839	3.4079
N2	1.2091		1.1770	2.2020
C3	2.3839	1.1770		1.0640
H4	3.4079	2.2020	1.0640