CCCBDB calculation results Page

using model chemistry: wB97X-D/6-31G*

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 wB97X-D/6-31G*

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-260.948771
Energy at 298.15K	-260.953830
HF Energy	-260.948771
Nuclear repulsion energy	127.599514

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3402	38.05
2	A'	1652	1567	82.93
3	A'	1464	1389	229.94
4	A'	1059	1005	18.66
5	A'	826	784	157.64
6	A'	742	703	102.31
7	A'	657	623	112.11
8	A"	3724	3532	53.95
9	A"	1775	1683	314.41
10	A"	1276	1210	45.15
11	A"	583	553	2.11
12	A"	435	413	29.91

Unscaled Zero Point Vibrational Energy (zpe) 8890.0 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 8432.2 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 wB97X-D/6-31G*

A	B	C
0.42321	0.40158	0.20747

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.073	-1.241	0.000
N2	0.006	0.142	0.000
O3	0.006	0.681	1.091
O4	0.006	0.681	-1.091
H5	-0.322	-1.604	-0.859
H6	-0.322	-1.604	0.859

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3842	2.2109	2.2109	1.0126	1.0126
N2	1.3842		1.2169	1.2169	1.9728	1.9728
O3	2.2109	1.2169		2.1817	3.0214	2.3199
O4	2.2109	1.2169	2.1817		2.3199	3.0214
H5	1.0126	1.9728	3.0214	2.3199		1.7176
H6	1.0126	1.9728	2.3199	3.0214	1.7176

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.271	N1	N2	O4	116.271
N2	N1	H5	109.828	N2	N1	H6	109.828
O3	N2	O4	127.393	H5	N1	H6	116.022

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.545
2	N	0.601
3	O	-0.404
4	O	-0.404
5	H	0.376
6	H	0.376

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

	x	y	z	Total
	-1.358	-3.642	0.000	3.887
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.888	2.441	0.000
y	2.441	-19.977	0.000
z	0.000	0.000	-23.793

Traceless
	x	y	z
x	-0.003	2.441	0.000
y	2.441	2.863	0.000
z	0.000	0.000	-2.860

Polar
3z²-r²	-5.721
x²-y²	-1.910
xy	2.441
xz	0.000
yz	0.000

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

	x	y	z
x	1.580	0.075	0.000
y	0.075	3.850	0.000
z	0.000	0.000	4.248

<r²> (average value of r²) Å²

<r²>	57.913
(<r²>)^1/2	7.610

	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: wB97X-D/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)