CCCBDB calculation results Page

using model chemistry: BLYP/aug-cc-pVTZ

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/aug-cc-pVTZ

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-261.124997
Energy at 298.15K	-261.129870
HF Energy	-261.124997
Nuclear repulsion energy	125.382624

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3393	20.93
2	A'	1553	1548	43.11
3	A'	1263	1259	212.65
4	A'	937	934	22.28
5	A'	757	754	97.27
6	A'	694	692	76.05
7	A'	563	561	125.03
8	A"	3533	3521	42.19
9	A"	1537	1531	293.14
10	A"	1179	1175	64.65
11	A"	539	537	0.84
12	A"	396	394	22.84

Unscaled Zero Point Vibrational Energy (zpe) 8176.3 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 8148.5 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/aug-cc-pVTZ

A	B	C
0.41056	0.38444	0.19992

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	-1.270	0.000
N2	0.002	0.149	0.000
O3	0.002	0.695	1.108
O4	0.002	0.695	-1.108
H5	-0.318	-1.634	-0.862
H6	-0.318	-1.634	0.862

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4210	2.2572	2.2572	1.0189	1.0189
N2	1.4210		1.2353	1.2353	2.0059	2.0059
O3	2.2572	1.2353		2.2159	3.0672	2.3635
O4	2.2572	1.2353	2.2159		2.3635	3.0672
H5	1.0189	2.0059	3.0672	2.3635		1.7248
H6	1.0189	2.0059	2.3635	3.0672	1.7248

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.198	N1	N2	O4	116.198
N2	N1	H5	109.491	N2	N1	H6	109.491
O3	N2	O4	127.509	H5	N1	H6	115.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.208
2	N	1.034
3	O	-0.556
4	O	-0.556
5	H	0.144
6	H	0.144

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

	x	y	z	Total
	-1.130	-3.497	0.000	3.675
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.787	2.183	0.000
y	2.183	-20.931	0.000
z	0.000	0.000	-24.832

Traceless
	x	y	z
x	0.095	2.183	0.000
y	2.183	2.878	0.000
z	0.000	0.000	-2.973

Polar
3z²-r²	-5.946
x²-y²	-1.856
xy	2.183
xz	0.000
yz	0.000

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

	x	y	z
x	3.157	0.008	0.000
y	0.008	5.732	0.000
z	0.000	0.000	5.620

<r²> (average value of r²) Å²

<r²>	60.161
(<r²>)^1/2	7.756

	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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)