CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-261.144136
Energy at 298.15K	-261.149155
HF Energy	-261.144136
Nuclear repulsion energy	127.446894

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3407	32.52
2	A'	1603	1550	61.59
3	A'	1381	1335	235.98
4	A'	1013	979	22.91
5	A'	808	781	82.04
6	A'	727	703	89.75
7	A'	615	594	149.40
8	A"	3660	3538	53.08
9	A"	1670	1614	325.55
10	A"	1235	1194	55.68
11	A"	572	553	1.42
12	A"	428	413	22.37

Unscaled Zero Point Vibrational Energy (zpe) 8617.5 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 8330.5 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.42362	0.39879	0.20675

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.072	-1.245	0.000
N2	0.005	0.144	0.000
O3	0.005	0.683	1.091
O4	0.005	0.683	-1.091
H5	-0.313	-1.611	-0.859
H6	-0.313	-1.611	0.859

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.3909	2.2164	2.2164	1.0101	1.0101
N2	1.3909		1.2165	1.2165	1.9802	1.9802
O3	2.2164	1.2165		2.1810	3.0278	2.3282
O4	2.2164	1.2165	2.1810		2.3282	3.0278
H5	1.0101	1.9802	3.0278	2.3282		1.7181
H6	1.0101	1.9802	2.3282	3.0278	1.7181

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	116.276	N1	N2	O4	116.276
N2	N1	H5	110.111	N2	N1	H6	110.111
O3	N2	O4	127.382	H5	N1	H6	116.518

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.147
2	N	0.368
3	O	-0.280
4	O	-0.280
5	H	0.169
6	H	0.169

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

	x	y	z	Total
	-1.144	-3.588	0.000	3.766
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.121	2.135	0.000
y	2.135	-20.319	0.000
z	0.000	0.000	-24.268

Traceless
	x	y	z
x	0.173	2.135	0.000
y	2.135	2.875	0.000
z	0.000	0.000	-3.048

Polar
3z²-r²	-6.095
x²-y²	-1.801
xy	2.135
xz	0.000
yz	0.000

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

	x	y	z
x	2.133	0.078	0.000
y	0.078	4.428	0.000
z	0.000	0.000	4.713

<r²> (average value of r²) Å²

<r²>	58.286
(<r²>)^1/2	7.635

	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: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)