CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-31G**

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 PBE1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-260.760977
Energy at 298.15K	-260.766042
HF Energy	-260.760977
Nuclear repulsion energy	127.782166

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3574	3407	36.83
2	A'	1641	1564	84.69
3	A'	1466	1397	228.96
4	A'	1061	1011	18.99
5	A'	828	789	133.04
6	A'	742	707	107.75
7	A'	655	625	123.85
8	A"	3712	3538	52.78
9	A"	1784	1701	309.73
10	A"	1269	1210	40.85
11	A"	581	554	2.55
12	A"	435	414	28.82

Unscaled Zero Point Vibrational Energy (zpe) 8873.7 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 8457.5 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 PBE1PBE/6-31G**

A	B	C
0.42349	0.40384	0.20813

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.074	-1.237	0.000
N2	0.005	0.142	0.000
O3	0.005	0.679	1.091
O4	0.005	0.679	-1.091
H5	-0.319	-1.601	-0.859
H6	-0.319	-1.601	0.859

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3802	2.2057	2.2057	1.0126	1.0126
N2	1.3802		1.2158	1.2158	1.9700	1.9700
O3	2.2057	1.2158		2.1810	3.0175	2.3151
O4	2.2057	1.2158	2.1810		2.3151	3.0175
H5	1.0126	1.9700	3.0175	2.3151		1.7174
H6	1.0126	1.9700	2.3151	3.0175	1.7174

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.203	N1	N2	O4	116.203
N2	N1	H5	109.876	N2	N1	H6	109.876
O3	N2	O4	127.522	H5	N1	H6	115.992

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.541
2	N	0.589
3	O	-0.399
4	O	-0.399
5	H	0.375
6	H	0.375

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

	x	y	z	Total
	-1.332	-3.595	0.000	3.834
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.927	2.395	0.000
y	2.395	-19.999	0.000
z	0.000	0.000	-23.765

Traceless
	x	y	z
x	-0.045	2.395	0.000
y	2.395	2.847	0.000
z	0.000	0.000	-2.802

Polar
3z²-r²	-5.604
x²-y²	-1.928
xy	2.395
xz	0.000
yz	0.000

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

	x	y	z
x	1.589	0.075	0.000
y	0.075	3.889	0.000
z	0.000	0.000	4.238

<r²> (average value of r²) Å²

<r²>	57.779
(<r²>)^1/2	7.601

	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: PBE1PBE/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)