CCCBDB calculation results Page

using model chemistry: LSDA/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-259.773609
Energy at 298.15K	-259.778533
HF Energy	-259.773609
Nuclear repulsion energy	127.344032

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3464	3412	50.45
2	A'	1520	1498	131.74
3	A'	1405	1384	239.13
4	A'	1033	1018	29.30
5	A'	775	763	15.12
6	A'	692	681	26.22
7	A'	521	513	280.24
8	A"	3622	3567	86.05
9	A"	1685	1659	360.23
10	A"	1167	1149	22.00
11	A"	558	549	1.64
12	A"	448	441	17.60

Unscaled Zero Point Vibrational Energy (zpe) 8444.1 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 8317.5 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 LSDA/6-31+G**

A	B	C
0.41840	0.40513	0.20674

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.063	-1.228	0.000
N2	0.003	0.137	0.000
O3	0.003	0.681	1.098
O4	0.003	0.681	-1.098
H5	-0.253	-1.631	-0.884
H6	-0.253	-1.631	0.884

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3665	2.2032	2.2032	1.0216	1.0216
N2	1.3665		1.2251	1.2251	1.9934	1.9934
O3	2.2032	1.2251		2.1951	3.0561	2.3365
O4	2.2032	1.2251	2.1951		2.3365	3.0561
H5	1.0216	1.9934	3.0561	2.3365		1.7679
H6	1.0216	1.9934	2.3365	3.0561	1.7679

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.348	N1	N2	O4	116.348
N2	N1	H5	112.374	N2	N1	H6	112.374
O3	N2	O4	127.249	H5	N1	H6	119.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.610
2	N	0.230
3	O	-0.161
4	O	-0.161
5	H	0.351
6	H	0.351

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

	x	y	z	Total
	-1.023	-4.070	0.000	4.197
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.013	1.955	0.000
y	1.955	-20.338	0.000
z	0.000	0.000	-24.611

Traceless
	x	y	z
x	-0.538	1.955	0.000
y	1.955	3.474	0.000
z	0.000	0.000	-2.936

Polar
3z²-r²	-5.872
x²-y²	-2.675
xy	1.955
xz	0.000
yz	0.000

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

	x	y	z
x	2.607	-0.018	0.000
y	-0.018	5.028	0.000
z	0.000	0.000	5.169

<r²> (average value of r²) Å²

<r²>	58.581
(<r²>)^1/2	7.654

	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/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)