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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	-166.678766
Energy at 298.15K
HF Energy	-166.678766
Nuclear repulsion energy	59.005469

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	3704	3354	243.28	14.72	0.18	0.31
2	Σ	2406	2179	94.06	63.57	0.26	0.41
3	Σ	805	729	116.20	0.65	0.43	0.60
4	Π	880	797	104.22	2.77	0.75	0.86
4	Π	880	797	104.22	2.77	0.75	0.86
5	Π	532	482	1.20	0.96	0.75	0.86
5	Π	532	482	1.20	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.229
N2	0.000	0.000	-0.060
C3	0.000	0.000	-1.195
H4	0.000	0.000	-2.243

	O1	N2	C3	H4
O1		1.2885	2.4235	3.4722
N2	1.2885		1.1350	2.1837
C3	2.4235	1.1350		1.0488
H4	3.4722	2.1837	1.0488

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

using model chemistry: HF/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	-166.678765
Energy at 298.15K	-166.679804
HF Energy	-166.678765
Nuclear repulsion energy	59.018531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3352	243.63
2	A'	2407	2180	94.35
3	A'	881	798	104.35
4	A'	807	731	116.63
5	A'	532	482	1.14
6	A"	863	782	92.48

Atom	x (Å)	y (Å)
O1	-0.014	-1.228
N2	0.000	0.060
C3	0.014	1.194
H4	0.028	2.243

	O1	N2	C3	H4
O1		1.2880	2.4228	3.4718
N2	1.2880		1.1348	2.1838
C3	2.4228	1.1348		1.0490
H4	3.4718	2.1838	1.0490

Number	Element	Mulliken
1	O	-0.456
2	N	-0.218
3	C	0.264
4	H	0.410

	x	y	z	Total
	0.000	0.000	-4.755	4.755
CHELPG
AIM
ESP

<r²>	35.496
(<r²>)^1/2	5.958

Number	Element	Mulliken
1	O	-0.457
2	N	-0.217
3	C	0.264
4	H	0.410