CCCBDB calculation results Page

using model chemistry: PBEPBE/3-21G

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 PBEPBE/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-259.302777
Energy at 298.15K	-259.307395
HF Energy	-259.302777
Nuclear repulsion energy	121.440568

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3302	18.43
2	A'	1535	1521	53.62
3	A'	1147	1137	162.97
4	A'	868	861	13.58
5	A'	658	652	41.49
6	A'	618	612	83.71
7	A'	465	461	227.90
8	A"	3509	3477	30.13
9	A"	1433	1420	73.74
10	A"	1097	1087	49.62
11	A"	490	486	10.10
12	A"	385	381	17.79

Unscaled Zero Point Vibrational Energy (zpe) 7768.5 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 7697.8 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 PBEPBE/3-21G

A	B	C
0.37361	0.37181	0.18742

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.075	-1.295	0.000
N2	0.004	0.154	0.000
O3	0.004	0.706	1.163
O4	0.004	0.706	-1.163
H5	-0.305	-1.653	-0.887
H6	-0.305	-1.653	0.887

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4508	2.3152	2.3152	1.0290	1.0290
N2	1.4508		1.2872	1.2872	2.0368	2.0368
O3	2.3152	1.2872		2.3262	3.1405	2.3950
O4	2.3152	1.2872	2.3262		2.3950	3.1405
H5	1.0290	2.0368	3.1405	2.3950		1.7740
H6	1.0290	2.0368	2.3950	3.1405	1.7740

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	115.335	N1	N2	O4	115.335
N2	N1	H5	109.262	N2	N1	H6	109.262
O3	N2	O4	129.266	H5	N1	H6	119.081

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.444
2	N	0.334
3	O	-0.275
4	O	-0.275
5	H	0.330
6	H	0.330

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

	x	y	z	Total
	-1.401	-3.383	0.000	3.662
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.981	2.435	0.000
y	2.435	-19.809	0.000
z	0.000	0.000	-23.444

Traceless
	x	y	z
x	-0.354	2.435	0.000
y	2.435	2.903	0.000
z	0.000	0.000	-2.549

Polar
3z²-r²	-5.099
x²-y²	-2.171
xy	2.435
xz	0.000
yz	0.000

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

	x	y	z
x	0.949	0.105	0.000
y	0.105	3.989	0.000
z	0.000	0.000	4.183

<r²> (average value of r²) Å²

<r²>	62.363
(<r²>)^1/2	7.897

	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: PBEPBE/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)