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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	-167.579269
Energy at 298.15K
HF Energy	-167.579269
Nuclear repulsion energy	59.337044

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	3571	3391	221.23	27.16	0.21	0.35
2	Σ	2286	2171	175.43	19.79	0.22	0.36
3	Σ	1135	1078	81.40	12.48	0.34	0.51
4	Π	636	604	115.88	2.91	0.75	0.86
4	Π	636	604	115.88	2.91	0.75	0.86
5	Π	556	528	6.25	0.36	0.75	0.86
5	Π	556	528	6.25	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.210
N2	0.000	0.000	-0.033
C3	0.000	0.000	-1.199
H4	0.000	0.000	-2.257

	O1	N2	C3	H4
O1		1.2425	2.4088	3.4671
N2	1.2425		1.1663	2.2246
C3	2.4088	1.1663		1.0582
H4	3.4671	2.2246	1.0582

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

using model chemistry: mPW1PW91/3-21G*

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	-167.579268
Energy at 298.15K	-167.580197
HF Energy	-167.579268
Nuclear repulsion energy	59.329674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3391	221.20
2	A'	2286	2171	174.98
3	A'	1134	1077	81.41
4	A'	637	605	115.77
5	A'	556	528	6.27
6	A"	627	596	119.91

Atom	x (Å)	y (Å)
O1	-0.022	-1.210
N2	0.000	0.033
C3	0.022	1.199
H4	0.041	2.257

	O1	N2	C3	H4
O1		1.2429	2.4091	3.4674
N2	1.2429		1.1663	2.2245
C3	2.4091	1.1663		1.0582
H4	3.4674	2.2245	1.0582

Number	Element	Mulliken
1	O	-0.388
2	N	-0.166
3	C	0.188
4	H	0.366

	x	y	z	Total
	0.000	0.000	-3.179	3.179
CHELPG
AIM
ESP

<r²>	35.195
(<r²>)^1/2	5.933

Number	Element	Mulliken
1	O	-0.388
2	N	-0.167
3	C	0.189
4	H	0.366