CCCBDB calculation results Page

using model chemistry: LSDA/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 LSDA/cc-pVDZ

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

Geometric Data calculated at LSDA/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-259.769270
Energy at 298.15K	-259.774241
HF Energy	-259.769270
Nuclear repulsion energy	127.582867

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3426	3389	37.37
2	A'	1488	1472	163.48
3	A'	1410	1395	158.82
4	A'	1029	1018	28.55
5	A'	792	783	33.91
6	A'	707	699	39.03
7	A'	563	557	226.34
8	A"	3583	3543	65.62
9	A"	1728	1709	260.11
10	A"	1170	1158	24.58
11	A"	562	556	3.86
12	A"	442	437	16.48

Unscaled Zero Point Vibrational Energy (zpe) 8449.7 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 8356.8 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 LSDA/cc-pVDZ

A	B	C
0.42028	0.40586	0.20770

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.068	-1.232	0.000
N2	0.005	0.143	0.000
O3	0.005	0.678	1.094
O4	0.005	0.678	-1.094
H5	-0.300	-1.611	-0.880
H6	-0.300	-1.611	0.880

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3761	2.2018	2.2018	1.0263	1.0263
N2	1.3761		1.2181	1.2181	1.9857	1.9857
O3	2.2018	1.2181		2.1886	3.0378	2.3190
O4	2.2018	1.2181	2.1886		2.3190	3.0378
H5	1.0263	1.9857	3.0378	2.3190		1.7593
H6	1.0263	1.9857	2.3190	3.0378	1.7593

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.020	N1	N2	O4	116.020
N2	N1	H5	110.652	N2	N1	H6	110.652
O3	N2	O4	127.902	H5	N1	H6	117.994

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.034
2	N	0.169
3	O	-0.220
4	O	-0.220
5	H	0.153
6	H	0.153

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

	x	y	z	Total
	-1.108	-3.579	0.000	3.747
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.759	2.010	0.000
y	2.010	-19.839	0.000
z	0.000	0.000	-23.737

Traceless
	x	y	z
x	0.030	2.010	0.000
y	2.010	2.909	0.000
z	0.000	0.000	-2.939

Polar
3z²-r²	-5.877
x²-y²	-1.920
xy	2.010
xz	0.000
yz	0.000

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

	x	y	z
x	1.514	0.110	0.000
y	0.110	4.082	0.000
z	0.000	0.000	4.271

<r²> (average value of r²) Å²

<r²>	57.827
(<r²>)^1/2	7.604

	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: LSDA/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)