CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-31G

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-31G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-52.762437
Energy at 298.15K	-52.766804
HF Energy	-52.762437
Nuclear repulsion energy	68.937281

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3590	3477	76.61
2	A'	1576	1526	70.64
3	A'	1313	1272	321.37
4	A'	984	952	5.15
5	A'	674	652	0.14
6	A'	618	598	7.69
7	A'	137	133	471.75
8	A"	3791	3671	84.40
9	A"	1510	1462	203.49
10	A"	1112	1077	35.32
11	A"	514	498	0.22
12	A"	481	465	0.00

Unscaled Zero Point Vibrational Energy (zpe) 8149.1 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 7891.6 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-31G

A	B	C
0.38090	0.38034	0.19031

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	-1.260	0.000
N2	-0.000	0.127	0.000
O3	-0.000	0.710	1.154
O4	-0.000	0.710	-1.154
H5	-0.001	-1.716	-0.907
H6	-0.001	-1.716	0.907

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3865	2.2828	2.2828	1.0157	1.0157
N2	1.3865		1.2929	1.2929	2.0545	2.0545
O3	2.2828	1.2929		2.3079	3.1837	2.4390
O4	2.2828	1.2929	2.3079		2.4390	3.1837
H5	1.0157	2.0545	3.1837	2.4390		1.8144
H6	1.0157	2.0545	2.4390	3.1837	1.8144

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.810	N1	N2	O4	116.810
N2	N1	H5	116.729	N2	N1	H6	116.729
O3	N2	O4	126.380	H5	N1	H6	126.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	N	-0.361
2	N	-0.060
3	O	-0.115
4	O	-0.115
5	H	0.325
6	H	0.325

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

	x	y	z	Total
	-0.003	-4.846	0.000	4.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.031	0.006	0.000
y	0.006	-19.346	0.000
z	0.000	0.000	-24.857

Traceless
	x	y	z
x	-0.929	0.006	0.000
y	0.006	4.598	0.000
z	0.000	0.000	-3.669

Polar
3z²-r²	-7.337
x²-y²	-3.684
xy	0.006
xz	0.000
yz	0.000

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

	x	y	z
x	1.121	-0.000	0.000
y	-0.000	4.429	0.000
z	0.000	0.000	4.931

<r²> (average value of r²) Å²

<r²>	51.579
(<r²>)^1/2	7.182

	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-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)