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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	-167.542897
Energy at 298.15K
HF Energy	-167.542897
Nuclear repulsion energy	59.064299

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	3568	3420	230.57	25.53	0.21	0.35
2	Σ	2301	2206	170.42	29.56	0.23	0.38
3	Σ	1094	1049	98.38	9.52	0.36	0.53
4	Π	703	674	110.86	2.33	0.75	0.86
4	Π	703	674	110.86	2.33	0.75	0.86
5	Π	552	529	1.20	0.70	0.75	0.86
5	Π	552	529	1.20	0.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.218
N2	0.000	0.000	-0.040
C3	0.000	0.000	-1.201
H4	0.000	0.000	-2.261

	O1	N2	C3	H4
O1		1.2581	2.4198	3.4792
N2	1.2581		1.1618	2.2211
C3	2.4198	1.1618		1.0593
H4	3.4792	2.2211	1.0593

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

using model chemistry: M06-2X/3-21G

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	-167.542920
Energy at 298.15K	-167.543913
HF Energy	-167.542920
Nuclear repulsion energy	59.066852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3607	3458	225.90
2	A'	2296	2201	175.66
3	A'	1099	1054	94.89
4	A'	715	685	111.88
5	A'	558	535	0.30
6	A"	678	650	77.95

Atom	x (Å)	y (Å)
O1	-0.002	-1.218
N2	0.000	0.040
C3	0.002	1.201
H4	0.004	2.260

	O1	N2	C3	H4
O1		1.2582	2.4198	3.4788
N2	1.2582		1.1616	2.2206
C3	2.4198	1.1616		1.0590
H4	3.4788	2.2206	1.0590

Number	Element	Mulliken
1	O	-0.392
2	N	-0.160
3	C	0.199
4	H	0.353

	x	y	z	Total
	0.000	0.000	-3.589	3.589
CHELPG
AIM
ESP

<r²>	35.484
(<r²>)^1/2	5.957

Number	Element	Mulliken
1	O	-0.392
2	N	-0.160
3	C	0.199
4	H	0.353