CCCBDB calculation results Page

using model chemistry: wB97X-D/LANL2DZ

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/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/LANL2DZ

	hartrees
Energy at 0K	-260.908199
Energy at 298.15K	-260.912956
HF Energy	-260.908199
Nuclear repulsion energy	124.569309

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3664	3664	95.14
2	A'	1623	1623	83.25
3	A'	1367	1367	358.76
4	A'	1033	1033	7.54
5	A'	725	725	10.24
6	A'	656	656	10.12
7	A'	361	361	484.34
8	A"	3859	3859	102.20
9	A"	1570	1570	268.81
10	A"	1159	1159	39.93
11	A"	540	540	0.11
12	A"	493	493

Unscaled Zero Point Vibrational Energy (zpe) 8525.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8525.1 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/LANL2DZ

A	B	C
0.39583	0.39179	0.19690

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

Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.000	-1.240	0.000
N2	0.000	0.127	0.000
O3	0.000	0.699	1.132
O4	0.000	0.699	-1.132
H5	-0.000	-1.697	-0.897
H6	-0.000	-1.697	0.897

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3667	2.2454	2.2454	1.0073	1.0073
N2	1.3667		1.2682	1.2682	2.0330	2.0330
O3	2.2454	1.2682		2.2632	3.1403	2.4082
O4	2.2454	1.2682	2.2632		2.4082	3.1403
H5	1.0073	2.0330	3.1403	2.4082		1.7949
H6	1.0073	2.0330	2.4082	3.1403	1.7949

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.839	N1	N2	O4	116.839
N2	N1	H5	117.006	N2	N1	H6	117.006
O3	N2	O4	126.321	H5	N1	H6	125.988

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)

Number	Element	Mulliken
1	N	-0.528
2	N	0.269
3	O	-0.256
4	O	-0.256
5	H	0.385
6	H	0.385

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

	x	y	z	Total
	-0.001	-4.871	0.000	4.871
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.929	0.001	0.000
y	0.001	-19.281	0.000
z	0.000	0.000	-24.925

Traceless
	x	y	z
x	-0.826	0.001	0.000
y	0.001	4.646	0.000
z	0.000	0.000	-3.820

Polar
3z²-r²	-7.640
x²-y²	-3.648
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	1.209	0.000	0.000
y	0.000	4.139	0.000
z	0.000	0.000	4.725

<r²> (average value of r²) Å²

<r²>	60.540
(<r²>)^1/2	7.781

	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/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)