CCCBDB calculation results Page

using model chemistry: M06-2X/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 M06-2X/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/cc-pVDZ

	hartrees
Energy at 0K	-260.955906
Energy at 298.15K	-260.961001
HF Energy	-260.955906
Nuclear repulsion energy	128.132220

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 M06-2X/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3528	44.58
2	A'	1597	1597	99.26
3	A'	1486	1486	217.29
4	A'	1072	1072	23.00
5	A'	841	841	116.63
6	A'	750	750	84.30
7	A'	657	657	127.32
8	A"	3669	3669	69.42
9	A"	1808	1808	363.39
10	A"	1266	1266	47.49
11	A"	592	592	1.91
12	A"	437	437	26.88

Unscaled Zero Point Vibrational Energy (zpe) 8851.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8851.4 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 M06-2X/cc-pVDZ

A	B	C
0.42806	0.40384	0.20937

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

Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.074	-1.239	0.000
N2	0.007	0.143	0.000
O3	0.007	0.678	1.084
O4	0.007	0.678	-1.084
H5	-0.340	-1.591	-0.860
H6	-0.340	-1.591	0.860

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3840	2.2033	2.2033	1.0176	1.0176
N2	1.3840		1.2086	1.2086	1.9673	1.9673
O3	2.2033	1.2086		2.1679	3.0085	2.3069
O4	2.2033	1.2086	2.1679		2.3069	3.0085
H5	1.0176	1.9673	3.0085	2.3069		1.7202
H6	1.0176	1.9673	2.3069	3.0085	1.7202

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.223	N1	N2	O4	116.223
N2	N1	H5	109.052	N2	N1	H6	109.052
O3	N2	O4	127.488	H5	N1	H6	115.384

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.021
2	N	0.273
3	O	-0.268
4	O	-0.268
5	H	0.142
6	H	0.142

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

	x	y	z	Total
	-1.288	-3.551	0.000	3.777
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.718	2.304	0.000
y	2.304	-20.250	0.000
z	0.000	0.000	-23.995

Traceless
	x	y	z
x	0.404	2.304	0.000
y	2.304	2.607	0.000
z	0.000	0.000	-3.011

Polar
3z²-r²	-6.021
x²-y²	-1.468
xy	2.304
xz	0.000
yz	0.000

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

	x	y	z
x	1.505	0.112	0.000
y	0.112	3.698	0.000
z	0.000	0.000	4.236

<r²> (average value of r²) Å²

<r²>	57.594
(<r²>)^1/2	7.589

	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: M06-2X/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)