CCCBDB calculation results Page

using model chemistry: wB97X-D/cc-pVDZ

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 wB97X-D/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-260.974572
Energy at 298.15K	-260.979633
HF Energy	-260.974572
Nuclear repulsion energy	127.847408

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3385	38.47
2	A'	1599	1523	85.74
3	A'	1461	1392	229.06
4	A'	1057	1007	22.60
5	A'	825	786	103.20
6	A'	740	705	77.45
7	A'	644	613	142.01
8	A"	3697	3522	61.31
9	A"	1770	1687	319.87
10	A"	1254	1195	44.07
11	A"	584	557	2.04
12	A"	426	406	24.77

Unscaled Zero Point Vibrational Energy (zpe) 8806.0 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 8388.6 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 wB97X-D/cc-pVDZ

A	B	C
0.42586	0.40228	0.20837

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.074	-1.240	0.000
N2	0.006	0.143	0.000
O3	0.006	0.680	1.087
O4	0.006	0.680	-1.087
H5	-0.332	-1.600	-0.860
H6	-0.332	-1.600	0.860

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3852	2.2074	2.2074	1.0167	1.0167
N2	1.3852		1.2122	1.2122	1.9735	1.9735
O3	2.2074	1.2122		2.1741	3.0174	2.3164
O4	2.2074	1.2122	2.1741		2.3164	3.0174
H5	1.0167	1.9735	3.0174	2.3164		1.7197
H6	1.0167	1.9735	2.3164	3.0174	1.7197

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.234	N1	N2	O4	116.234
N2	N1	H5	109.542	N2	N1	H6	109.542
O3	N2	O4	127.465	H5	N1	H6	115.503

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.023
2	N	0.270
3	O	-0.266
4	O	-0.266
5	H	0.142
6	H	0.142

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

	x	y	z	Total
	-1.252	-3.570	0.000	3.783
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.593	2.253	0.000
y	2.253	-20.048	0.000
z	0.000	0.000	-23.875

Traceless
	x	y	z
x	0.369	2.253	0.000
y	2.253	2.686	0.000
z	0.000	0.000	-3.055

Polar
3z²-r²	-6.110
x²-y²	-1.545
xy	2.253
xz	0.000
yz	0.000

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

	x	y	z
x	1.510	0.106	0.000
y	0.106	3.788	0.000
z	0.000	0.000	4.232

<r²> (average value of r²) Å²

<r²>	57.713
(<r²>)^1/2	7.597

	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: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)