CCCBDB calculation results Page

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-261.024840
Energy at 298.15K	-261.029902
HF Energy	-261.024840
Nuclear repulsion energy	128.286596

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3573	3430	38.61
2	A'	1616	1552	83.81
3	A'	1445	1387	248.53
4	A'	1050	1008	25.51
5	A'	829	796	106.08
6	A'	741	711	77.31
7	A'	641	616	155.82
8	A"	3709	3561	54.31
9	A"	1753	1683	347.11
10	A"	1251	1201	46.22
11	A"	579	555	2.44
12	A"	432	415	23.43

Unscaled Zero Point Vibrational Energy (zpe) 8809.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 8457.5 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 B1B95/6-311G**

A	B	C
0.42904	0.40460	0.20961

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.076	-1.236	0.000
N2	0.004	0.143	0.000
O3	0.004	0.678	1.083
O4	0.004	0.678	-1.083
H5	-0.309	-1.602	-0.857
H6	-0.309	-1.602	0.857

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3811	2.2004	2.2004	1.0087	1.0087
N2	1.3811		1.2081	1.2081	1.9699	1.9699
O3	2.2004	1.2081		2.1667	3.0106	2.3131
O4	2.2004	1.2081	2.1667		2.3131	3.0106
H5	1.0087	1.9699	3.0106	2.3131		1.7139
H6	1.0087	1.9699	2.3131	3.0106	1.7139

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.230	N1	N2	O4	116.230
N2	N1	H5	110.058	N2	N1	H6	110.058
O3	N2	O4	127.463	H5	N1	H6	116.323

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.266
2	N	0.343
3	O	-0.288
4	O	-0.288
5	H	0.250
6	H	0.250

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

	x	y	z	Total
	-1.220	-3.640	0.000	3.839
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.952	2.225	0.000
y	2.225	-20.146	0.000
z	0.000	0.000	-24.046

Traceless
	x	y	z
x	0.145	2.225	0.000
y	2.225	2.853	0.000
z	0.000	0.000	-2.997

Polar
3z²-r²	-5.994
x²-y²	-1.805
xy	2.225
xz	0.000
yz	0.000

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

	x	y	z
x	1.695	0.067	0.000
y	0.067	3.935	0.000
z	0.000	0.000	4.413

<r²> (average value of r²) Å²

<r²>	57.577
(<r²>)^1/2	7.588

	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: B1B95/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)