CCCBDB calculation results Page

using model chemistry: wB97X-D/aug-cc-pVTZ

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/aug-cc-pVTZ

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-261.061833
Energy at 298.15K	-261.066893
HF Energy	-261.061833
Nuclear repulsion energy	128.214541

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3417	36.54
2	A'	1621	1551	72.18
3	A'	1428	1366	244.08
4	A'	1048	1002	24.04
5	A'	821	785	53.11
6	A'	735	703	72.48
7	A'	620	593	180.42
8	A"	3708	3547	63.74
9	A"	1703	1629	408.66
10	A"	1255	1200	60.00
11	A"	585	560	0.71
12	A"	440	421	22.87

Unscaled Zero Point Vibrational Energy (zpe) 8768.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 8387.7 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/aug-cc-pVTZ

A	B	C
0.42932	0.40362	0.20932

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.067	-1.236	0.000
N2	0.006	0.141	0.000
O3	0.006	0.680	1.083
O4	0.006	0.680	-1.083
H5	-0.307	-1.606	-0.860
H6	-0.307	-1.606	0.860

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3789	2.2022	2.2022	1.0081	1.0081
N2	1.3789		1.2097	1.2097	1.9726	1.9726
O3	2.2022	1.2097		2.1662	3.0168	2.3183
O4	2.2022	1.2097	2.1662		2.3183	3.0168
H5	1.0081	1.9726	3.0168	2.3183		1.7203
H6	1.0081	1.9726	2.3183	3.0168	1.7203

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.425	N1	N2	O4	116.425
N2	N1	H5	110.497	N2	N1	H6	110.497
O3	N2	O4	127.095	H5	N1	H6	117.131

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.277
2	N	1.308
3	O	-0.664
4	O	-0.664
5	H	0.148
6	H	0.148

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

	x	y	z	Total
	-1.131	-3.670	0.000	3.840
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.317	2.130	0.000
y	2.130	-20.292	0.000
z	0.000	0.000	-24.312

Traceless
	x	y	z
x	-0.015	2.130	0.000
y	2.130	3.023	0.000
z	0.000	0.000	-3.008

Polar
3z²-r²	-6.015
x²-y²	-2.025
xy	2.130
xz	0.000
yz	0.000

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

	x	y	z
x	2.955	0.007	0.000
y	0.007	5.056	0.000
z	0.000	0.000	5.254

<r²> (average value of r²) Å²

<r²>	57.802
(<r²>)^1/2	7.603

	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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)