CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVTZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-260.890973
Energy at 298.15K	-260.895913
HF Energy	-260.890973
Nuclear repulsion energy	126.311522

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3434	3410	22.62
2	A'	1542	1531	58.03
3	A'	1323	1314	216.94
4	A'	968	962	23.31
5	A'	778	773	88.76
6	A'	706	701	88.79
7	A'	591	587	131.79
8	A"	3571	3546	39.86
9	A"	1619	1608	282.89
10	A"	1189	1180	42.68
11	A"	548	544	2.02
12	A"	413	411	21.12

Unscaled Zero Point Vibrational Energy (zpe) 8341.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 8283.8 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/cc-pVTZ

A	B	C
0.41496	0.39253	0.20313

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	-1.257	0.000
N2	0.003	0.148	0.000
O3	0.003	0.688	1.102
O4	0.003	0.688	-1.102
H5	-0.321	-1.619	-0.863
H6	-0.321	-1.619	0.863

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4063	2.2359	2.2359	1.0187	1.0187
N2	1.4063		1.2270	1.2270	1.9925	1.9925
O3	2.2359	1.2270		2.2036	3.0471	2.3413
O4	2.2359	1.2270	2.2036		2.3413	3.0471
H5	1.0187	1.9925	3.0471	2.3413		1.7260
H6	1.0187	1.9925	2.3413	3.0471	1.7260

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.065	N1	N2	O4	116.065
N2	N1	H5	109.466	N2	N1	H6	109.466
O3	N2	O4	127.784	H5	N1	H6	115.803

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.122
2	N	0.323
3	O	-0.259
4	O	-0.259
5	H	0.158
6	H	0.158

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

	x	y	z	Total
	-1.136	-3.420	0.000	3.603
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.156	2.147	0.000
y	2.147	-20.354	0.000
z	0.000	0.000	-24.102

Traceless
	x	y	z
x	0.072	2.147	0.000
y	2.147	2.775	0.000
z	0.000	0.000	-2.846

Polar
3z²-r²	-5.692
x²-y²	-1.802
xy	2.147
xz	0.000
yz	0.000

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

	x	y	z
x	2.194	0.084	0.000
y	0.084	4.708	0.000
z	0.000	0.000	4.827

<r²> (average value of r²) Å²

<r²>	59.042
(<r²>)^1/2	7.684

	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/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)