CCCBDB calculation results Page

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-261.025767
Energy at 298.15K	-261.030651
HF Energy	-261.025767
Nuclear repulsion energy	125.178676

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3380	16.37
2	A'	1547	1538	44.92
3	A'	1299	1292	175.34
4	A'	957	951	21.50
5	A'	780	776	168.16
6	A'	702	698	55.30
7	A'	583	580	73.99
8	A"	3532	3512	28.09
9	A"	1607	1598	219.39
10	A"	1192	1186	43.91
11	A"	534	531	2.16
12	A"	387	384	22.95

Unscaled Zero Point Vibrational Energy (zpe) 8258.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 8213.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G(2df,p)

A	B	C
0.40814	0.38370	0.19937

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.089	-1.275	0.000
N2	0.003	0.153	0.000
O3	0.003	0.693	1.111
O4	0.003	0.693	-1.111
H5	-0.346	-1.619	-0.859
H6	-0.346	-1.619	0.859

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4307	2.2618	2.2618	1.0223	1.0223
N2	1.4307		1.2353	1.2353	2.0000	2.0000
O3	2.2618	1.2353		2.2217	3.0576	2.3523
O4	2.2618	1.2353	2.2217		2.3523	3.0576
H5	1.0223	2.0000	3.0576	2.3523		1.7174
H6	1.0223	2.0000	2.3523	3.0576	1.7174

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	115.886	N1	N2	O4	115.886
N2	N1	H5	108.086	N2	N1	H6	108.086
O3	N2	O4	128.128	H5	N1	H6	114.275

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.357
2	N	0.496
3	O	-0.332
4	O	-0.332
5	H	0.263
6	H	0.263

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.194	-3.162	0.000	3.380
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.732	2.249	0.000
y	2.249	-20.177	0.000
z	0.000	0.000	-23.626

Traceless
	x	y	z
x	0.170	2.249	0.000
y	2.249	2.502	0.000
z	0.000	0.000	-2.672

Polar
3z²-r²	-5.343
x²-y²	-1.555
xy	2.249
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.081	0.109	0.000
y	0.109	4.547	0.000
z	0.000	0.000	4.531

<r²> (average value of r²) Å²

<r²>	59.637
(<r²>)^1/2	7.723

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)