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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	-165.621476
Energy at 298.15K
HF Energy	-165.374966
Nuclear repulsion energy	57.533877

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	3753	3273	306.77	43.80	0.28	0.44
2	Σ	2276	1985	188.40	4.04	0.46	0.63
3	Σ	1284	1119	6.10	23.74	0.28	0.44
4	Π	477	416	1.60	0.05	0.75	0.86
4	Π	477	416	1.60	0.05	0.75	0.86
5	Π	702i	612i	63.04	0.75	0.75	0.86
5	Π	702i	612i	63.04	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.241
N2	0.000	0.000	-0.016
C3	0.000	0.000	-1.249
H4	0.000	0.000	-2.324

	O1	N2	C3	H4
O1		1.2573	2.4908	3.5652
N2	1.2573		1.2335	2.3079
C3	2.4908	1.2335		1.0744
H4	3.5652	2.3079	1.0744

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

using model chemistry: MP2/STO-3G

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	-165.626814
Energy at 298.15K	-165.627701
HF Energy	-165.372786
Nuclear repulsion energy	57.450809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3192	147.29
2	A'	2497	2178	99.38
3	A'	1344	1172	24.67
4	A'	946	825	1.92
5	A'	442	385	1.07
6	A"	672	586	0.02

Atom	x (Å)	y (Å)
O1	-1.199	-0.287
N2	0.000	0.097
C3	1.244	0.141
H4	2.128	0.767

	O1	N2	C3	H4
O1		1.2587	2.4794	3.4901
N2	1.2587		1.2443	2.2314
C3	2.4794	1.2443		1.0840
H4	3.4901	2.2314	1.0840