CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/TZVP

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 B3LYPultrafine/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-261.138817
Energy at 298.15K	-261.143821
HF Energy	-261.138817
Nuclear repulsion energy	127.166020

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3396	39.10
2	A'	1612	1553	65.06
3	A'	1365	1316	259.24
4	A'	1006	969	27.35
5	A'	799	769	91.22
6	A'	722	696	72.40
7	A'	609	586	178.20
8	A"	3661	3527	55.83
9	A"	1649	1588	354.75
10	A"	1231	1186	60.94
11	A"	572	552	1.39
12	A"	427	411	23.46

Unscaled Zero Point Vibrational Energy (zpe) 8588.3 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 8274.0 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 B3LYPultrafine/TZVP

A	B	C
0.42254	0.39630	0.20575

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.077	-1.248	0.000
N2	0.002	0.144	0.000
O3	0.002	0.686	1.092
O4	0.002	0.686	-1.092
H5	-0.295	-1.624	-0.862
H6	-0.295	-1.624	0.862

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3937	2.2218	2.2218	1.0113	1.0113
N2	1.3937		1.2190	1.2190	1.9894	1.9894
O3	2.2218	1.2190		2.1841	3.0400	2.3404
O4	2.2218	1.2190	2.1841		2.3404	3.0400
H5	1.0113	1.9894	3.0400	2.3404		1.7234
H6	1.0113	1.9894	2.3404	3.0400	1.7234

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.343	N1	N2	O4	116.343
N2	N1	H5	110.616	N2	N1	H6	110.616
O3	N2	O4	127.233	H5	N1	H6	116.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.294
2	N	0.199
3	O	-0.197
4	O	-0.197
5	H	0.245
6	H	0.245

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

	x	y	z	Total
	-1.176	-3.785	0.000	3.963
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.556	2.240	0.000
y	2.240	-20.593	0.000
z	0.000	0.000	-24.619

Traceless
	x	y	z
x	0.050	2.240	0.000
y	2.240	2.995	0.000
z	0.000	0.000	-3.045

Polar
3z²-r²	-6.089
x²-y²	-1.963
xy	2.240
xz	0.000
yz	0.000

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

	x	y	z
x	2.161	0.022	0.000
y	0.022	4.463	0.000
z	0.000	0.000	4.907

<r²> (average value of r²) Å²

<r²>	58.733
(<r²>)^1/2	7.664

	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: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)