CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

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

	hartrees
Energy at 0K	-52.840983
Energy at 298.15K	-52.845982
HF Energy	-52.840983
Nuclear repulsion energy	70.898925

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3587	32.82
2	A'	1638	1638	73.51
3	A'	1431	1431	237.86
4	A'	1035	1035	15.66
5	A'	801	801	186.15
6	A'	712	712	110.18
7	A'	638	638	85.03
8	A"	3728	3728	44.98
9	A"	1724	1724	344.14
10	A"	1255	1255	57.54
11	A"	562	562	2.15
12	A"	428	428	30.88

Unscaled Zero Point Vibrational Energy (zpe) 8769.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8769.3 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/CEP-31G*

A	B	C
0.41148	0.39232	0.20218

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.075	-1.255	0.000
N2	0.005	0.141	0.000
O3	0.005	0.690	1.107
O4	0.005	0.690	-1.107
H5	-0.320	-1.620	-0.865
H6	-0.320	-1.620	0.865

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3973	2.2389	2.2389	1.0188	1.0188
N2	1.3973		1.2356	1.2356	1.9887	1.9887
O3	2.2389	1.2356		2.2134	3.0547	2.3457
O4	2.2389	1.2356	2.2134		2.3457	3.0547
H5	1.0188	1.9887	3.0547	2.3457		1.7299
H6	1.0188	1.9887	2.3457	3.0547	1.7299

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.366	N1	N2	O4	116.366
N2	N1	H5	109.797	N2	N1	H6	109.797
O3	N2	O4	127.195	H5	N1	H6	116.194

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.452
2	N	0.066
3	O	-0.130
4	O	-0.130
5	H	0.323
6	H	0.323

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

	x	y	z	Total
	-1.417	-3.814	0.000	4.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.078	2.578	0.000
y	2.578	-20.072	0.000
z	0.000	0.000	-24.021

Traceless
	x	y	z
x	-0.032	2.578	0.000
y	2.578	2.978	0.000
z	0.000	0.000	-2.946

Polar
3z²-r²	-5.892
x²-y²	-2.007
xy	2.578
xz	0.000
yz	0.000

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

	x	y	z
x	1.620	0.026	0.000
y	0.026	4.154	0.000
z	0.000	0.000	4.815

<r²> (average value of r²) Å²

<r²>	49.142
(<r²>)^1/2	7.010

	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/CEP-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)