CCCBDB calculation results Page

using model chemistry: B1B95/cc-pVDZ

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-pVDZ

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

Geometric Data calculated at B1B95/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-260.975364
Energy at 298.15K	-260.980413
HF Energy	-260.975364
Nuclear repulsion energy	128.120440

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3409	36.17
2	A'	1585	1523	84.94
3	A'	1458	1402	226.50
4	A'	1054	1013	23.29
5	A'	826	794	91.85
6	A'	738	709	80.12
7	A'	639	614	146.09
8	A"	3692	3549	57.74
9	A"	1774	1705	314.82
10	A"	1243	1195	41.86
11	A"	577	554	3.04
12	A"	424	408	23.25

Unscaled Zero Point Vibrational Energy (zpe) 8777.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 8437.3 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-pVDZ

A	B	C
0.42693	0.40480	0.20930

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.074	-1.236	0.000
N2	0.006	0.143	0.000
O3	0.006	0.678	1.086
O4	0.006	0.678	-1.086
H5	-0.332	-1.595	-0.858
H6	-0.332	-1.595	0.858

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3814	2.2016	2.2016	1.0149	1.0149
N2	1.3814		1.2101	1.2101	1.9677	1.9677
O3	2.2016	1.2101		2.1714	3.0095	2.3087
O4	2.2016	1.2101	2.1714		2.3087	3.0095
H5	1.0149	1.9677	3.0095	2.3087		1.7165
H6	1.0149	1.9677	2.3087	3.0095	1.7165

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.172	N1	N2	O4	116.172
N2	N1	H5	109.449	N2	N1	H6	109.449
O3	N2	O4	127.587	H5	N1	H6	115.478

Electronic energy levels

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

Number	Element	Mulliken
1	N	0.001
2	N	0.260
3	O	-0.263
4	O	-0.263
5	H	0.133
6	H	0.133

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

	x	y	z	Total
	-1.230	-3.526	0.000	3.734
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.554	2.212	0.000
y	2.212	-20.028	0.000
z	0.000	0.000	-23.811

Traceless
	x	y	z
x	0.366	2.212	0.000
y	2.212	2.654	0.000
z	0.000	0.000	-3.020

Polar
3z²-r²	-6.040
x²-y²	-1.526
xy	2.212
xz	0.000
yz	0.000

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

	x	y	z
x	1.513	0.111	0.000
y	0.111	3.812	0.000
z	0.000	0.000	4.215

<r²> (average value of r²) Å²

<r²>	57.486
(<r²>)^1/2	7.582

	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-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)