CCCBDB calculation results Page

using model chemistry: BLYP/3-21G

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 BLYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at BLYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-259.526365
Energy at 298.15K	-259.530948
HF Energy	-259.526365
Nuclear repulsion energy	120.405639

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3261	9.51
2	A'	1546	1538	43.07
3	A'	1113	1107	136.22
4	A'	853	848	27.58
5	A'	656	652	137.60
6	A'	614	610	47.91
7	A'	474	471	138.06
8	A"	3448	3429	17.48
9	A"	1402	1394	55.05
10	A"	1087	1081	60.97
11	A"	479	477	9.77
12	A"	365	363	20.29

Unscaled Zero Point Vibrational Energy (zpe) 7657.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 7615.4 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 BLYP/3-21G

A	B	C
0.36861	0.36294	0.18411

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	-1.314	0.000
N2	0.003	0.159	0.000
O3	0.003	0.713	1.171
O4	0.003	0.713	-1.171
H5	-0.331	-1.655	-0.881
H6	-0.331	-1.655	0.881

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4752	2.3423	2.3423	1.0318	1.0318
N2	1.4752		1.2954	1.2954	2.0437	2.0437
O3	2.3423	1.2954		2.3418	3.1508	2.4084
O4	2.3423	1.2954	2.3418		2.4084	3.1508
H5	1.0318	2.0437	3.1508	2.4084		1.7623
H6	1.0318	2.0437	2.4084	3.1508	1.7623

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	115.280	N1	N2	O4	115.280
N2	N1	H5	107.906	N2	N1	H6	107.906
O3	N2	O4	129.358	H5	N1	H6	117.299

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.414
2	N	0.339
3	O	-0.270
4	O	-0.270
5	H	0.308
6	H	0.308

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

	x	y	z	Total
	-1.464	-3.198	0.000	3.517
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.851	2.560	0.000
y	2.560	-20.015	0.000
z	0.000	0.000	-23.486

Traceless
	x	y	z
x	-0.100	2.560	0.000
y	2.560	2.653	0.000
z	0.000	0.000	-2.553

Polar
3z²-r²	-5.106
x²-y²	-1.836
xy	2.560
xz	0.000
yz	0.000

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

	x	y	z
x	0.989	0.130	0.000
y	0.130	4.076	0.000
z	0.000	0.000	4.243

<r²> (average value of r²) Å²

<r²>	63.235
(<r²>)^1/2	7.952

	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: BLYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)