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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	-167.566487
Energy at 298.15K
HF Energy	-167.566487
Nuclear repulsion energy	59.378269

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	3570	3409	221.55	28.26	0.21	0.35
2	Σ	2285	2182	174.52	20.43	0.22	0.36
3	Σ	1130	1079	82.95	12.28	0.34	0.51
4	Π	634	605	111.92	2.69	0.75	0.86
4	Π	634	605	111.92	2.69	0.75	0.86
5	Π	555	530	7.10	0.35	0.75	0.86
5	Π	555	530	7.10	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.209
N2	0.000	0.000	-0.033
C3	0.000	0.000	-1.198
H4	0.000	0.000	-2.255

	O1	N2	C3	H4
O1		1.2424	2.4072	3.4643
N2	1.2424		1.1648	2.2220
C3	2.4072	1.1648		1.0572
H4	3.4643	2.2220	1.0572

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

using model chemistry: B1B95/3-21G*

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	-167.566488
Energy at 298.15K	-167.567405
HF Energy	-167.566488
Nuclear repulsion energy	59.373249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3409	221.32
2	A'	2286	2183	174.07
3	A'	1129	1078	83.09
4	A'	633	604	110.86
5	A'	554	529	8.12
6	A"	613	586	58.02

Atom	x (Å)	y (Å)
O1	-0.002	-1.209
N2	0.000	0.033
C3	0.002	1.198
H4	0.005	2.255

	O1	N2	C3	H4
O1		1.2426	2.4074	3.4646
N2	1.2426		1.1648	2.2220
C3	2.4074	1.1648		1.0572
H4	3.4646	2.2220	1.0572

Number	Element	Mulliken
1	O	-0.386
2	N	-0.161
3	C	0.191
4	H	0.356

	x	y	z	Total
	0.000	0.000	-3.180	3.180
CHELPG
AIM
ESP

<r²>	35.145
(<r²>)^1/2	5.928

Number	Element	Mulliken
1	O	-0.385
2	N	-0.161
3	C	0.191
4	H	0.356