CCCBDB calculation results Page

using model chemistry: B3LYP/6-31G(2df,p)

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 B3LYP/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-261.056789
Energy at 298.15K	-261.061800
HF Energy	-261.056789
Nuclear repulsion energy	127.249994

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3404	30.01
2	A'	1598	1542	63.63
3	A'	1404	1355	203.41
4	A'	1023	987	17.49
5	A'	813	784	106.31
6	A'	731	705	94.09
7	A'	629	607	112.03
8	A"	3664	3536	48.11
9	A"	1707	1648	279.03
10	A"	1241	1198	46.23
11	A"	568	549	1.80
12	A"	416	402	23.23

Unscaled Zero Point Vibrational Energy (zpe) 8661.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8357.8 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 B3LYP/6-31G(2df,p)

A	B	C
0.42126	0.39844	0.20621

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.074	-1.248	0.000
N2	0.006	0.145	0.000
O3	0.006	0.683	1.093
O4	0.006	0.683	-1.093
H5	-0.328	-1.604	-0.858
H6	-0.328	-1.604	0.858

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3945	2.2194	2.2194	1.0126	1.0126
N2	1.3945		1.2183	1.2183	1.9767	1.9767
O3	2.2194	1.2183		2.1868	3.0247	2.3226
O4	2.2194	1.2183	2.1868		2.3226	3.0247
H5	1.0126	1.9767	3.0247	2.3226		1.7170
H6	1.0126	1.9767	2.3226	3.0247	1.7170

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.142	N1	N2	O4	116.142
N2	N1	H5	109.389	N2	N1	H6	109.389
O3	N2	O4	127.650	H5	N1	H6	115.944

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.382
2	N	0.578
3	O	-0.382
4	O	-0.382
5	H	0.284
6	H	0.284

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

	x	y	z	Total
	-1.178	-3.407	0.000	3.605
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.697	2.184	0.000
y	2.184	-19.952	0.000
z	0.000	0.000	-23.651

Traceless
	x	y	z
x	0.105	2.184	0.000
y	2.184	2.722	0.000
z	0.000	0.000	-2.827

Polar
3z²-r²	-5.653
x²-y²	-1.745
xy	2.184
xz	0.000
yz	0.000

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

	x	y	z
x	2.024	0.096	0.000
y	0.096	4.241	0.000
z	0.000	0.000	4.390

<r²> (average value of r²) Å²

<r²>	58.094
(<r²>)^1/2	7.622

	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: B3LYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)