CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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 PBEPBEultrafine/aug-cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-260.839822
Energy at 298.15K	-260.844745
HF Energy	-260.839822
Nuclear repulsion energy	125.918302

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 PBEPBEultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3398	22.47
2	A'	1527	1518	58.54
3	A'	1333	1325	216.65
4	A'	977	971	21.14
5	A'	763	758	66.49
6	A'	696	692	86.72
7	A'	588	585	138.55
8	A"	3563	3541	45.06
9	A"	1615	1605	312.19
10	A"	1189	1182	43.49
11	A"	547	544	1.13
12	A"	406	403	22.63

Unscaled Zero Point Vibrational Energy (zpe) 8310.9 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 8260.2 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.41197	0.39106	0.20201

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	-1.257	0.000
N2	0.003	0.143	0.000
O3	0.003	0.690	1.106
O4	0.003	0.690	-1.106
H5	-0.318	-1.624	-0.868
H6	-0.318	-1.624	0.868

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4029	2.2410	2.2410	1.0237	1.0237
N2	1.4029		1.2336	1.2336	1.9950	1.9950
O3	2.2410	1.2336		2.2115	3.0585	2.3484
O4	2.2410	1.2336	2.2115		2.3484	3.0585
H5	1.0237	1.9950	3.0585	2.3484		1.7362
H6	1.0237	1.9950	2.3484	3.0585	1.7362

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.273	N1	N2	O4	116.273
N2	N1	H5	109.605	N2	N1	H6	109.605
O3	N2	O4	127.364	H5	N1	H6	115.985

Electronic energy levels

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

Number	Element	Mulliken
1	N	0.074
2	N	1.051
3	O	-0.623
4	O	-0.623
5	H	0.060
6	H	0.060

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

	x	y	z	Total
	-1.125	-3.559	0.000	3.733
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.754	2.166	0.000
y	2.166	-20.765	0.000
z	0.000	0.000	-24.609

Traceless
	x	y	z
x	-0.067	2.166	0.000
y	2.166	2.917	0.000
z	0.000	0.000	-2.849

Polar
3z²-r²	-5.699
x²-y²	-1.989
xy	2.166
xz	0.000
yz	0.000

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

	x	y	z
x	3.057	0.012	0.000
y	0.012	5.573	0.000
z	0.000	0.000	5.514

<r²> (average value of r²) Å²

<r²>	59.610
(<r²>)^1/2	7.721

	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: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)