CCCBDB calculation results Page

using model chemistry: wB97X-D/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-260.968646
Energy at 298.15K	-260.973681
HF Energy	-260.968646
Nuclear repulsion energy	127.610021

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3417	46.34
2	A'	1630	1552	87.74
3	A'	1449	1380	262.39
4	A'	1056	1005	24.23
5	A'	804	765	58.49
6	A'	723	689	72.65
7	A'	615	586	219.61
8	A"	3739	3561	76.06
9	A"	1732	1649	419.74
10	A"	1252	1192	47.66
11	A"	583	555	0.98
12	A"	442	421	25.04

Unscaled Zero Point Vibrational Energy (zpe) 8806.3 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8386.3 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 wB97X-D/6-31+G**

A	B	C
0.42365	0.40183	0.20741

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.069	-1.237	0.000
N2	0.005	0.139	0.000
O3	0.005	0.683	1.091
O4	0.005	0.683	-1.091
H5	-0.293	-1.617	-0.865
H6	-0.293	-1.617	0.865

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3772	2.2090	2.2090	1.0114	1.0114
N2	1.3772		1.2189	1.2189	1.9792	1.9792
O3	2.2090	1.2189		2.1812	3.0331	2.3296
O4	2.2090	1.2189	2.1812		2.3296	3.0331
H5	1.0114	1.9792	3.0331	2.3296		1.7297
H6	1.0114	1.9792	2.3296	3.0331	1.7297

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.488	N1	N2	O4	116.488
N2	N1	H5	110.985	N2	N1	H6	110.985
O3	N2	O4	126.962	H5	N1	H6	117.549

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.627
2	N	0.307
3	O	-0.187
4	O	-0.187
5	H	0.347
6	H	0.347

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

	x	y	z	Total
	-1.201	-3.955	0.000	4.134
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.646	2.257	0.000
y	2.257	-20.416	0.000
z	0.000	0.000	-24.505

Traceless
	x	y	z
x	-0.185	2.257	0.000
y	2.257	3.159	0.000
z	0.000	0.000	-2.974

Polar
3z²-r²	-5.948
x²-y²	-2.229
xy	2.257
xz	0.000
yz	0.000

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

	x	y	z
x	2.477	-0.015	0.000
y	-0.015	4.598	0.000
z	0.000	0.000	5.039

<r²> (average value of r²) Å²

<r²>	58.333
(<r²>)^1/2	7.638

	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/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)