CCCBDB calculation results Page

using model chemistry: B1B95/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 B1B95/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-261.054871
Energy at 298.15K	-261.059916
HF Energy	-261.054871
Nuclear repulsion energy	128.492671

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3415	37.12
2	A'	1604	1535	77.85
3	A'	1437	1375	240.28
4	A'	1048	1003	23.83
5	A'	826	790	63.57
6	A'	732	701	79.36
7	A'	620	594	176.89
8	A"	3709	3550	59.85
9	A"	1731	1657	363.49
10	A"	1243	1190	48.16
11	A"	574	550	2.02
12	A"	431	413	21.53

Unscaled Zero Point Vibrational Energy (zpe) 8761.8 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 8385.9 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 B1B95/cc-pVTZ

A	B	C
0.42972	0.40681	0.21030

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.068	-1.232	0.000
N2	0.006	0.142	0.000
O3	0.006	0.677	1.083
O4	0.006	0.677	-1.083
H5	-0.311	-1.598	-0.858
H6	-0.311	-1.598	0.858

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3756	2.1955	2.1955	1.0067	1.0067
N2	1.3756		1.2075	1.2075	1.9659	1.9659
O3	2.1955	1.2075		2.1651	3.0070	2.3079
O4	2.1955	1.2075	2.1651		2.3079	3.0070
H5	1.0067	1.9659	3.0070	2.3079		1.7160
H6	1.0067	1.9659	2.3079	3.0070	1.7160

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.263	N1	N2	O4	116.263
N2	N1	H5	110.264	N2	N1	H6	110.264
O3	N2	O4	127.417	H5	N1	H6	116.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.170
2	N	0.378
3	O	-0.285
4	O	-0.285
5	H	0.181
6	H	0.181

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

	x	y	z	Total
	-1.136	-3.617	0.000	3.791
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.947	2.102	0.000
y	2.102	-20.104	0.000
z	0.000	0.000	-24.029

Traceless
	x	y	z
x	0.119	2.102	0.000
y	2.102	2.884	0.000
z	0.000	0.000	-3.003

Polar
3z²-r²	-6.006
x²-y²	-1.843
xy	2.102
xz	0.000
yz	0.000

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

	x	y	z
x	2.115	0.074	0.000
y	0.074	4.296	0.000
z	0.000	0.000	4.641

<r²> (average value of r²) Å²

<r²>	57.414
(<r²>)^1/2	7.577

	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: B1B95/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)