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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	-166.262748
Energy at 298.15K
HF Energy	-166.262748
Nuclear repulsion energy	57.984258

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	3734	3297	348.33	32.35	0.27	0.42
2	Σ	2470	2181	56.22	7.64	0.24	0.38
3	Σ	1257	1110	21.48	13.90	0.27	0.43
4	Π	491	433	2.96	0.49	0.75	0.86
4	Π	491	433	2.96	0.49	0.75	0.86
5	Π	327i	289i	62.73	0.62	0.75	0.86
5	Π	327i	289i	62.73	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.238
N2	0.000	0.000	-0.033
C3	0.000	0.000	-1.229
H4	0.000	0.000	-2.303

	O1	N2	C3	H4
O1		1.2709	2.4667	3.5406
N2	1.2709		1.1958	2.2697
C3	2.4667	1.1958		1.0739
H4	3.5406	2.2697	1.0739

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

using model chemistry: B1B95/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	-166.264082
Energy at 298.15K	-166.264630
HF Energy	-166.264082
Nuclear repulsion energy	57.849245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3180	185.65
2	A'	2362	2085	65.35
3	A'	1272	1123	10.74
4	A'	512	452	73.77
5	A'	429	379	61.54
6	A"	494	436	5.69

Atom	x (Å)	y (Å)
O1	-1.051	-0.640
N2	0.000	0.068
C3	1.121	0.530
H4	1.680	1.462

	O1	N2	C3	H4
O1		1.2672	2.4676	3.4461
N2	1.2672		1.2130	2.1829
C3	2.4676	1.2130		1.0863
H4	3.4461	2.1829	1.0863

Number	Element	Mulliken
1	O	-0.115
2	N	-0.024
3	C	-0.024
4	H	0.162

	x	y	z	Total
	0.000	0.000	-2.251	2.251
CHELPG
AIM
ESP

<r²>	35.502
(<r²>)^1/2	5.958

Number	Element	Mulliken
1	O	-0.095
2	N	-0.025
3	C	-0.027
4	H	0.146