CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/3-21G

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 B3LYPultrafine/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-259.549593
Energy at 298.15K	-259.554271
HF Energy	-259.549593
Nuclear repulsion energy	122.777332

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 B3LYPultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3452	3331	34.54
2	A'	1584	1529	56.98
3	A'	1190	1148	192.62
4	A'	900	869	9.90
5	A'	680	656	30.72
6	A'	625	603	56.16
7	A'	443	428	305.09
8	A"	3625	3498	48.93
9	A"	1465	1413	82.21
10	A"	1121	1081	62.02
11	A"	512	494	7.78
12	A"	413	398	16.25

Unscaled Zero Point Vibrational Energy (zpe) 8005.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 7724.6 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 B3LYPultrafine/3-21G

A	B	C
0.38215	0.38054	0.19151

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.058	-1.276	0.000
N2	0.006	0.147	0.000
O3	0.006	0.700	1.150
O4	0.006	0.700	-1.150
H5	-0.272	-1.652	-0.886
H6	-0.272	-1.652	0.886

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4234	2.2871	2.2871	1.0175	1.0175
N2	1.4234		1.2767	1.2767	2.0240	2.0240
O3	2.2871	1.2767		2.3008	3.1235	2.3830
O4	2.2871	1.2767	2.3008		2.3830	3.1235
H5	1.0175	2.0240	3.1235	2.3830		1.7723
H6	1.0175	2.0240	2.3830	3.1235	1.7723

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	115.680	N1	N2	O4	115.680
N2	N1	H5	110.940	N2	N1	H6	110.940
O3	N2	O4	128.604	H5	N1	H6	121.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.446
2	N	0.382
3	O	-0.305
4	O	-0.305
5	H	0.337
6	H	0.337

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

	x	y	z	Total
	-1.291	-3.656	0.000	3.877
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.930	2.219	0.000
y	2.219	-19.638	0.000
z	0.000	0.000	-23.668

Traceless
	x	y	z
x	-0.277	2.219	0.000
y	2.219	3.161	0.000
z	0.000	0.000	-2.884

Polar
3z²-r²	-5.768
x²-y²	-2.292
xy	2.219
xz	0.000
yz	0.000

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

	x	y	z
x	0.878	0.097	0.000
y	0.097	3.743	0.000
z	0.000	0.000	4.105

<r²> (average value of r²) Å²

<r²>	61.345
(<r²>)^1/2	7.832

	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: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)