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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	-168.247001
Energy at 298.15K
HF Energy	-167.644687
Nuclear repulsion energy	60.458631

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	3565	3351	281.02	29.43	0.24	0.39
2	Σ	2317	2177	425.22	2.76	0.07	0.12
3	Σ	1342	1261	52.46	33.00	0.25	0.40
4	Π	597	561	0.91	0.28	0.75	0.86
4	Π	597	561	0.91	0.28	0.75	0.86
5	Π	268	252	73.79	1.48	0.75	0.86
5	Π	268	252	73.79	1.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.180
N2	0.000	0.000	-0.012
C3	0.000	0.000	-1.185
H4	0.000	0.000	-2.242

	O1	N2	C3	H4
O1		1.1915	2.3648	3.4215
N2	1.1915		1.1733	2.2300
C3	2.3648	1.1733		1.0567
H4	3.4215	2.2300	1.0567

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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	-168.246987
Energy at 298.15K	-168.247680
HF Energy	-167.640974
Nuclear repulsion energy	60.389795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3319	210.16
2	A'	2305	2167	409.71
3	A'	1339	1259	37.54
4	A'	580	545	6.14
5	A'	322	303	127.85
6	A"	599	563	1.20

Atom	x (Å)	y (Å)
O1	-1.008	-0.607
N2	0.000	0.024
C3	1.057	0.552
H4	1.727	1.374

	O1	N2	C3	H4
O1		1.1893	2.3683	3.3769
N2	1.1893		1.1817	2.1919
C3	2.3683	1.1817		1.0600
H4	3.3769	2.1919	1.0600