CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/3-21G

	hartrees
Energy at 0K	-259.250432
Energy at 298.15K	-259.255121
HF Energy	-259.067664
Nuclear repulsion energy	121.686696

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 B2PLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3449	3449	28.37
2	A'	1614	1614	49.53
3	A'	1179	1179	141.27
4	A'	879	879	30.67
5	A'	678	678	145.19
6	A'	631	631	65.53
7	A'	520	520	156.70
8	A"	3615	3615	40.14
9	A"	1467	1467	43.55
10	A"	1151	1151	49.54
11	A"	498	498	8.93
12	A"	373	373	24.69

Unscaled Zero Point Vibrational Energy (zpe) 8026.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8026.2 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 B2PLYP/3-21G

A	B	C
0.37511	0.37280	0.18809

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

Geometric Data calculated at B2PLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.072	-1.294	0.000
N2	0.006	0.149	0.000
O3	0.006	0.706	1.161
O4	0.006	0.706	-1.161
H5	-0.315	-1.639	-0.877
H6	-0.315	-1.639	0.877

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.4446	2.3136	2.3136	1.0185	1.0185
N2	1.4446		1.2877	1.2877	2.0174	2.0174
O3	2.3136	1.2877		2.3221	3.1234	2.3842
O4	2.3136	1.2877	2.3221		2.3842	3.1234
H5	1.0185	2.0174	3.1234	2.3842		1.7530
H6	1.0185	2.0174	2.3842	3.1234	1.7530

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	115.595	N1	N2	O4	115.595
N2	N1	H5	108.744	N2	N1	H6	108.744
O3	N2	O4	128.752	H5	N1	H6	118.776

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.459
2	N	0.371
3	O	-0.289
4	O	-0.289
5	H	0.333
6	H	0.333

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

	x	y	z	Total
	-1.494	-3.356	0.000	3.674
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.988	2.572	0.000
y	2.572	-20.181	0.000
z	0.000	0.000	-23.726

Traceless
	x	y	z
x	-0.034	2.572	0.000
y	2.572	2.676	0.000
z	0.000	0.000	-2.642

Polar
3z²-r²	-5.284
x²-y²	-1.807
xy	2.572
xz	0.000
yz	0.000

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

	x	y	z
x	0.927	0.112	0.000
y	0.112	3.806	0.000
z	0.000	0.000	4.231

<r²> (average value of r²) Å²

<r²>	62.288
(<r²>)^1/2	7.892

	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: B2PLYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)