CCCBDB calculation results Page

using model chemistry: B3PW91/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 B3PW91/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-261.050512
Energy at 298.15K	-261.055532
HF Energy	-261.050512
Nuclear repulsion energy	127.955587

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 B3PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3421	33.88
2	A'	1600	1544	66.86
3	A'	1404	1355	241.49
4	A'	1030	994	24.54
5	A'	811	783	46.40
6	A'	725	700	70.62
7	A'	604	583	183.84
8	A"	3681	3552	60.75
9	A"	1685	1626	375.26
10	A"	1235	1191	51.51
11	A"	574	554	0.92
12	A"	428	413	22.12

Unscaled Zero Point Vibrational Energy (zpe) 8660.1 cm^-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 8357.9 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 B3PW91/aug-cc-pVTZ

A	B	C
0.42672	0.40284	0.20850

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

Geometric Data calculated at B3PW91/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.070	-1.237	0.000
N2	0.005	0.142	0.000
O3	0.005	0.681	1.086
O4	0.005	0.681	-1.086
H5	-0.304	-1.610	-0.861
H6	-0.304	-1.610	0.861

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3805	2.2052	2.2052	1.0096	1.0096
N2	1.3805		1.2128	1.2128	1.9758	1.9758
O3	2.2052	1.2128		2.1730	3.0220	2.3221
O4	2.2052	1.2128	2.1730		2.3221	3.0220
H5	1.0096	1.9758	3.0220	2.3221		1.7214
H6	1.0096	1.9758	2.3221	3.0220	1.7214

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.353	N1	N2	O4	116.353
N2	N1	H5	110.558	N2	N1	H6	110.558
O3	N2	O4	127.232	H5	N1	H6	116.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.251
2	N	1.210
3	O	-0.632
4	O	-0.632
5	H	0.153
6	H	0.153

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

	x	y	z	Total
	-1.108	-3.655	0.000	3.819
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.353	2.092	0.000
y	2.092	-20.329	0.000
z	0.000	0.000	-24.353

Traceless
	x	y	z
x	-0.012	2.092	0.000
y	2.092	3.024	0.000
z	0.000	0.000	-3.012

Polar
3z²-r²	-6.024
x²-y²	-2.024
xy	2.092
xz	0.000
yz	0.000

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

	x	y	z
x	2.929	0.012	0.000
y	0.012	5.134	0.000
z	0.000	0.000	5.234

<r²> (average value of r²) Å²

<r²>	57.996
(<r²>)^1/2	7.616

	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: B3PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)