CCCBDB calculation results Page

using model chemistry: B3PW91/TZVP

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/TZVP

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

Geometric Data calculated at B3PW91/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-261.038593
Energy at 298.15K	-261.043616
HF Energy	-261.038593
Nuclear repulsion energy	127.713796

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3549	3422	40.71
2	A'	1610	1553	73.82
3	A'	1397	1347	266.61
4	A'	1025	988	30.01
5	A'	809	780	74.59
6	A'	728	702	66.44
7	A'	612	590	199.41
8	A"	3688	3556	57.77
9	A"	1688	1628	377.79
10	A"	1235	1191	50.48
11	A"	576	555	1.63
12	A"	430	415	22.94

Unscaled Zero Point Vibrational Energy (zpe) 8673.7 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 8364.1 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 B3PW91/TZVP

A	B	C
0.42584	0.40044	0.20762

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.075	-1.240	0.000
N2	0.002	0.143	0.000
O3	0.002	0.682	1.088
O4	0.002	0.682	-1.088
H5	-0.292	-1.619	-0.862
H6	-0.292	-1.619	0.862

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3854	2.2104	2.2104	1.0105	1.0105
N2	1.3854		1.2141	1.2141	1.9836	1.9836
O3	2.2104	1.2141		2.1754	3.0305	2.3315
O4	2.2104	1.2141	2.1754		2.3315	3.0305
H5	1.0105	1.9836	3.0305	2.3315		1.7231
H6	1.0105	1.9836	2.3315	3.0305	1.7231

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.337	N1	N2	O4	116.337
N2	N1	H5	110.805	N2	N1	H6	110.805
O3	N2	O4	127.247	H5	N1	H6	116.995

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.310
2	N	0.212
3	O	-0.202
4	O	-0.202
5	H	0.252
6	H	0.252

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

	x	y	z	Total
	-1.167	-3.797	0.000	3.973
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.382	2.215	0.000
y	2.215	-20.373	0.000
z	0.000	0.000	-24.376

Traceless
	x	y	z
x	-0.008	2.215	0.000
y	2.215	3.007	0.000
z	0.000	0.000	-2.999

Polar
3z²-r²	-5.998
x²-y²	-2.010
xy	2.215
xz	0.000
yz	0.000

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

	x	y	z
x	2.147	0.015	0.000
y	0.015	4.394	0.000
z	0.000	0.000	4.850

<r²> (average value of r²) Å²

<r²>	58.210
(<r²>)^1/2	7.630

	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/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)