CCCBDB calculation results Page

using model chemistry: B1B95/STO-3G

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B1B95/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-257.420415
Energy at 298.15K	-257.424659
HF Energy	-257.420415
Nuclear repulsion energy	118.451326

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3071	11.22
2	A'	1732	1529	13.86
3	A'	1333	1177	51.05
4	A'	1092	964	80.28
5	A'	842	743	101.96
6	A'	553	488	18.15
7	A'	531	469	0.39
8	A"	3698	3265	0.08
9	A"	1732	1530	28.95
10	A"	1245	1100	15.18
11	A"	442	391	4.28
12	A"	162	143	45.73

Unscaled Zero Point Vibrational Energy (zpe) 8419.4 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 7434.4 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 B1B95/STO-3G

A	B	C
0.36746	0.33743	0.17833

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.124	-1.377	0.000
N2	0.004	0.170	0.000
O3	0.004	0.732	1.170
O4	0.004	0.732	-1.170
H5	-0.480	-1.631	-0.840
H6	-0.480	-1.631	0.840

Atom - Atom Distances (Å)

	N1	N2	O3	O4	H5	H6
N1		1.5522	2.4149	2.4149	1.0652	1.0652
N2	1.5522		1.2979	1.2979	2.0456	2.0456
O3	2.4149	1.2979		2.3403	3.1397	2.4343
O4	2.4149	1.2979	2.3403		2.4343	3.1397
H5	1.0652	2.0456	3.1397	2.4343		1.6802
H6	1.0652	2.0456	2.4343	3.1397	1.6802

picture of nitramide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O3	115.551	N1	N2	O4	115.551
N2	N1	H5	101.170	N2	N1	H6	101.170
O3	N2	O4	128.733	H5	N1	H6	104.128

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.274
2	N	0.138
3	O	-0.123
4	O	-0.123
5	H	0.190
6	H	0.190

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

	x	y	z	Total
	-1.724	-1.866	0.000	2.541
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.483	2.937	0.000
y	2.937	-19.697	0.000
z	0.000	0.000	-21.469

Traceless
	x	y	z
x	1.100	2.937	0.000
y	2.937	0.779	0.000
z	0.000	0.000	-1.879

Polar
3z²-r²	-3.758
x²-y²	0.214
xy	2.937
xz	0.000
yz	0.000

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

	x	y	z
x	0.680	0.242	0.000
y	0.242	2.756	0.000
z	0.000	0.000	3.098

<r²> (average value of r²) Å²

<r²>	63.883
(<r²>)^1/2	7.993

	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/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for NH₂NO₂ (nitramide)