CCCBDB calculation results Page

using model chemistry: LSDA/6-31G

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 LSDA/6-31G

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-259.646630
Energy at 298.15K	-259.651375
HF Energy	-259.646630
Nuclear repulsion energy	125.418013

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3451	71.59
2	A'	1520	1489	113.51
3	A'	1335	1308	277.46
4	A'	1011	990	13.62
5	A'	747	731	10.51
6	A'	671	657	7.43
7	A'	344	337	432.19
8	A"	3708	3633	92.85
9	A"	1570	1538	205.55
10	A"	1111	1089	14.47
11	A"	531	520	0.01
12	A"	496	486	0.00

Unscaled Zero Point Vibrational Energy (zpe) 8282.7 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 8114.5 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 LSDA/6-31G

A	B	C
0.40051	0.39895	0.19986

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	-1.229	0.000
N2	0.000	0.131	0.000
O3	0.000	0.691	1.124
O4	0.000	0.691	-1.124
H5	-0.000	-1.687	-0.907
H6	-0.000	-1.687	0.907

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3604	2.2256	2.2256	1.0156	1.0156
N2	1.3604		1.2562	1.2562	2.0318	2.0318
O3	2.2256	1.2562		2.2485	3.1277	2.3886
O4	2.2256	1.2562	2.2485		2.3886	3.1277
H5	1.0156	2.0318	3.1277	2.3886		1.8130
H6	1.0156	2.0318	2.3886	3.1277	1.8130

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.493	N1	N2	O4	116.493
N2	N1	H5	116.800	N2	N1	H6	116.800
O3	N2	O4	127.015	H5	N1	H6	126.399

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.440
2	N	0.224
3	O	-0.268
4	O	-0.268
5	H	0.375
6	H	0.375

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

	x	y	z	Total
	-0.001	-4.551	0.000	4.551
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.808	0.001	0.000
y	0.001	-19.144	0.000
z	0.000	0.000	-24.344

Traceless
	x	y	z
x	-1.064	0.001	0.000
y	0.001	4.432	0.000
z	0.000	0.000	-3.369

Polar
3z²-r²	-6.737
x²-y²	-3.664
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	1.093	0.000	0.000
y	0.000	4.140	0.000
z	0.000	0.000	4.369

<r²> (average value of r²) Å²

<r²>	59.712
(<r²>)^1/2	7.727

	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: LSDA/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)