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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	-168.251227
Energy at 298.15K
HF Energy	-167.667061
Nuclear repulsion energy	60.245075

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	3550	3368	273.29	32.33	0.26	0.41
2	Σ	2283	2166	502.18	3.35	0.00	0.00
3	Σ	1335	1266	47.64	35.57	0.28	0.44
4	Π	565	536	1.47	0.02	0.75	0.86
4	Π	565	536	1.47	0.02	0.75	0.86
5	Π	319i	303i	90.68	4.57	0.75	0.86
5	Π	319i	303i	90.68	4.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.183
N2	0.000	0.000	-0.009
C3	0.000	0.000	-1.191
H4	0.000	0.000	-2.252

	O1	N2	C3	H4
O1		1.1912	2.3740	3.4344
N2	1.1912		1.1828	2.2432
C3	2.3740	1.1828		1.0604
H4	3.4344	2.2432	1.0604

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

using model chemistry: MP2=FULL/6-311G**

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	-168.251982
Energy at 298.15K	-168.252802
HF Energy	-167.662020
Nuclear repulsion energy	60.164071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3315	183.34
2	A'	2274	2157	458.50
3	A'	1331	1263	29.98
4	A'	564	535	30.74
5	A'	470	446	105.87
6	A"	581	551	1.99

Atom	x (Å)	y (Å)
O1	-1.117	-0.378
N2	0.000	0.030
C3	1.162	0.302
H4	1.963	1.003

	O1	N2	C3	H4
O1		1.1888	2.3777	3.3751
N2	1.1888		1.1932	2.1909
C3	2.3777	1.1932		1.0646
H4	3.3751	2.1909	1.0646