CCCBDB calculation results Page

using model chemistry: BLYP/aug-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 BLYP/aug-cc-pVDZ

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-261.061772
Energy at 298.15K	-261.066642
HF Energy	-261.061772
Nuclear repulsion energy	124.929939

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3381	20.28
2	A'	1533	1530	45.73
3	A'	1281	1279	209.21
4	A'	944	942	19.66
5	A'	749	748	105.74
6	A'	689	687	76.29
7	A'	570	569	113.72
8	A"	3527	3521	41.33
9	A"	1555	1553	287.04
10	A"	1183	1180	58.07
11	A"	538	537	0.77
12	A"	391	390	23.74

Unscaled Zero Point Vibrational Energy (zpe) 8173.9 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 8158.3 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 BLYP/aug-cc-pVDZ

A	B	C
0.40660	0.38303	0.19863

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.086	-1.272	0.000
N2	0.002	0.146	0.000
O3	0.002	0.697	1.113
O4	0.002	0.697	-1.113
H5	-0.323	-1.634	-0.867
H6	-0.323	-1.634	0.867

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4207	2.2633	2.2633	1.0245	1.0245
N2	1.4207		1.2420	1.2420	2.0067	2.0067
O3	2.2633	1.2420		2.2264	3.0758	2.3664
O4	2.2633	1.2420	2.2264		2.3664	3.0758
H5	1.0245	2.0067	3.0758	2.3664		1.7340
H6	1.0245	2.0067	2.3664	3.0758	1.7340

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.269	N1	N2	O4	116.269
N2	N1	H5	109.234	N2	N1	H6	109.234
O3	N2	O4	127.363	H5	N1	H6	115.610

Electronic energy levels

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

Number	Element	Mulliken
1	N	0.156
2	N	0.970
3	O	-0.571
4	O	-0.571
5	H	0.008
6	H	0.008

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

	x	y	z	Total
	-1.145	-3.540	0.000	3.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.867	2.216	0.000
y	2.216	-21.004	0.000
z	0.000	0.000	-24.876

Traceless
	x	y	z
x	0.072	2.216	0.000
y	2.216	2.868	0.000
z	0.000	0.000	-2.940

Polar
3z²-r²	-5.881
x²-y²	-1.864
xy	2.216
xz	0.000
yz	0.000

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

	x	y	z
x	3.097	0.012	0.000
y	0.012	5.698	0.000
z	0.000	0.000	5.629

<r²> (average value of r²) Å²

<r²>	60.490
(<r²>)^1/2	7.778

	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-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)