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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	-168.544777
Energy at 298.15K
HF Energy	-168.323346
Nuclear repulsion energy	60.454994

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	3517	3374	265.72	36.66	0.21	0.35
2	Σ	2279	2186	445.66	33.25	0.03	0.07
3	Σ	1279	1227	104.68	33.86	0.20	0.33
4	Π	557	535	3.71	0.04	0.75	0.86
4	Π	557	535	3.71	0.04	0.75	0.86
5	Π	74i	71i	70.23	4.93	0.75	0.86
5	Π	74i	71i	70.23	4.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.182
N2	0.000	0.000	-0.019
C3	0.000	0.000	-1.181
H4	0.000	0.000	-2.238

	O1	N2	C3	H4
O1		1.2013	2.3633	3.4199
N2	1.2013		1.1620	2.2185
C3	2.3633	1.1620		1.0566
H4	3.4199	2.2185	1.0566

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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	-168.544779
Energy at 298.15K	-168.545135
HF Energy	-168.323147
Nuclear repulsion energy	60.452766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3370	258.67
2	A'	2276	2183	447.59
3	A'	1280	1228	101.88
4	A'	557	535	4.02
5	A'	115	110	80.12
6	A"	557	535	3.78

Atom	x (Å)	y (Å)
O1	-0.379	-1.120
N2	0.000	0.020
C3	0.400	1.112
H4	0.629	2.144

	O1	N2	C3	H4
O1		1.2010	2.3635	3.4153
N2	1.2010		1.1627	2.2147
C3	2.3635	1.1627		1.0569
H4	3.4153	2.2147	1.0569