CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-261.150573
Energy at 298.15K	-261.155575
HF Energy	-261.150573
Nuclear repulsion energy	127.426487

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3408	33.20
2	A'	1603	1551	57.07
3	A'	1372	1327	239.27
4	A'	1010	978	23.27
5	A'	801	775	57.44
6	A'	722	698	80.49
7	A'	602	583	165.56
8	A"	3656	3537	59.54
9	A"	1646	1593	360.57
10	A"	1232	1192	62.06
11	A"	571	552	0.73
12	A"	424	410	22.67

Unscaled Zero Point Vibrational Energy (zpe) 8580.8 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 8301.9 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.42384	0.39848	0.20667

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.071	-1.245	0.000
N2	0.005	0.143	0.000
O3	0.005	0.684	1.090
O4	0.005	0.684	-1.090
H5	-0.306	-1.616	-0.860
H6	-0.306	-1.616	0.860

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3890	2.2166	2.2166	1.0102	1.0102
N2	1.3890		1.2173	1.2173	1.9823	1.9823
O3	2.2166	1.2173		2.1806	3.0317	2.3322
O4	2.2166	1.2173	2.1806		2.3322	3.0317
H5	1.0102	1.9823	3.0317	2.3322		1.7208
H6	1.0102	1.9823	2.3322	3.0317	1.7208

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.375	N1	N2	O4	116.375
N2	N1	H5	110.432	N2	N1	H6	110.432
O3	N2	O4	127.186	H5	N1	H6	116.798

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.236
2	N	1.096
3	O	-0.585
4	O	-0.585
5	H	0.155
6	H	0.155

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

	x	y	z	Total
	-1.118	-3.659	0.000	3.826
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.564	2.118	0.000
y	2.118	-20.597	0.000
z	0.000	0.000	-24.653

Traceless
	x	y	z
x	0.061	2.118	0.000
y	2.118	3.012	0.000
z	0.000	0.000	-3.073

Polar
3z²-r²	-6.146
x²-y²	-1.967
xy	2.118
xz	0.000
yz	0.000

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

	x	y	z
x	2.979	0.012	0.000
y	0.012	5.230	0.000
z	0.000	0.000	5.328

<r²> (average value of r²) Å²

<r²>	58.540
(<r²>)^1/2	7.651

	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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)