CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-121G

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 B3LYP/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-52.770200
Energy at 298.15K	-52.774449
HF Energy	-52.770200
Nuclear repulsion energy	69.151222

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3465	64.16
2	A'	1586	1546	72.06
3	A'	1313	1279	314.39
4	A'	981	956	5.20
5	A'	666	649	0.28
6	A'	619	604	7.81
7	A'	52	51	391.92
8	A"	3760	3665	75.10
9	A"	1516	1478	220.07
10	A"	1122	1094	42.36
11	A"	519	506	0.16
12	A"	487	474	0.10

Unscaled Zero Point Vibrational Energy (zpe) 8089.3 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 7883.0 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 B3LYP/CEP-121G

A	B	C
0.38292	0.38279	0.19143

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.002	-1.256	0.000
N2	0.000	0.126	0.000
O3	0.002	0.708	1.151
O4	0.002	0.708	-1.151
H5	-0.018	-1.710	-0.902
H6	-0.018	-1.710	0.902

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3820	2.2760	2.2760	1.0103	1.0103
N2	1.3820		1.2896	1.2896	2.0462	2.0462
O3	2.2760	1.2896		2.3021	3.1721	2.4309
O4	2.2760	1.2896	2.3021		2.4309	3.1721
H5	1.0103	2.0462	3.1721	2.4309		1.8041
H6	1.0103	2.0462	2.4309	3.1721	1.8041

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.802	N1	N2	O4	116.802
N2	N1	H5	116.738	N2	N1	H6	116.738
O3	N2	O4	126.395	H5	N1	H6	126.469

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	N	-0.460
2	N	0.120
3	O	-0.172
4	O	-0.172
5	H	0.342
6	H	0.342

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

	x	y	z	Total
	-0.083	-4.774	0.000	4.774
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.092	0.146	0.000
y	0.146	-19.397	0.000
z	0.000	0.000	-24.956

Traceless
	x	y	z
x	-0.916	0.146	0.000
y	0.146	4.627	0.000
z	0.000	0.000	-3.711

Polar
3z²-r²	-7.422
x²-y²	-3.695
xy	0.146
xz	0.000
yz	0.000

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

	x	y	z
x	1.607	0.007	0.000
y	0.007	4.572	0.000
z	0.000	0.000	5.009

<r²> (average value of r²) Å²

<r²>	51.393
(<r²>)^1/2	7.169

	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: B3LYP/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)