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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: M06-2X/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-337.587748
Energy at 298.15K-337.596813
HF Energy-337.587748
Nuclear repulsion energy256.571728
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/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3205 3036 2.34      
2 A 3201 3032 1.07      
3 A 3165 2998 14.45      
4 A 3160 2993 0.08      
5 A 3088 2925 14.14      
6 A 3084 2921 11.03      
7 A 1592 1508 37.15      
8 A 1584 1500 7.94      
9 A 1553 1471 19.75      
10 A 1542 1460 3.85      
11 A 1522 1442 21.97      
12 A 1497 1418 3.26      
13 A 1455 1378 142.96      
14 A 1334 1264 7.48      
15 A 1297 1229 104.11      
16 A 1234 1169 134.10      
17 A 1175 1113 91.20      
18 A 1174 1112 1.32      
19 A 1087 1030 21.98      
20 A 1011 957 2.88      
21 A 805 762 1.40      
22 A 724 686 27.54      
23 A 613 581 11.96      
24 A 598 566 3.35      
25 A 405 384 5.80      
26 A 348 330 4.37      
27 A 199 189 0.24      
28 A 191 181 1.23      
29 A 153 145 0.05      
30 A 102 97 8.98      

Unscaled Zero Point Vibrational Energy (zpe) 21048.6 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 19937.3 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 M06-2X/3-21G*
ABC
0.16300 0.13475 0.07604

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.354 1.148 0.019
O2 1.354 -1.148 0.019
H3 -1.042 1.728 1.022
H4 -2.296 1.171 -0.128
H5 -0.822 1.993 -0.717
C6 -1.227 1.308 0.028
H7 -1.041 -1.728 1.022
H8 -0.822 -1.993 -0.717
H9 -2.296 -1.171 -0.127
C10 -1.226 -1.308 0.028
N11 0.785 0.000 -0.022
N12 -0.590 -0.000 -0.120

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.29542.66143.65332.44752.58573.87483.89134.32703.56261.28162.2617
O22.29543.87494.32703.89123.56262.66112.44773.65322.58571.28162.2616
H32.66143.87491.79081.77331.09493.45574.11353.36163.20012.72282.1200
H43.65334.32701.79081.78801.08953.36203.54042.34252.70493.29812.0697
H52.44753.89121.77331.78801.09014.11353.98663.54063.40882.65292.0937
C62.58573.56261.09491.08951.09013.20023.40872.70492.61662.40031.4626
H73.87482.66113.45573.36204.11353.20021.77331.79081.09492.72272.1200
H83.89132.44774.11353.54043.98663.40871.77331.78801.09012.65312.0937
H94.32703.65323.36162.34253.54062.70491.79081.78801.08953.29812.0697
C103.56262.58573.20012.70493.40882.61661.09491.09011.08952.40031.4626
N111.28161.28162.72283.29812.65292.40032.72272.65313.29812.40031.3784
N122.26172.26162.12002.06972.09371.46262.12002.09372.06971.46261.3784

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 127.150 O1 N11 N12 116.426
O2 N11 N12 116.424 H3 C6 H4 110.129
H3 C6 H5 108.495 H3 C6 N12 111.169
H4 C6 H5 110.229 H4 C6 N12 107.482
H5 C6 N12 109.335 C6 N12 C10 126.892
C6 N12 N11 115.286 H7 C10 H8 108.495
H7 C10 H9 110.129 H7 C10 N12 111.168
H8 C10 H9 110.228 H8 C10 N12 109.338
H9 C10 N12 107.482 C10 N12 N11 115.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.330      
2 O -0.330      
3 H 0.233      
4 H 0.215      
5 H 0.254      
6 C -0.365      
7 H 0.233      
8 H 0.254      
9 H 0.215      
10 C -0.365      
11 N 0.410      
12 N -0.425      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.828 0.000 0.159 4.831
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.051 0.000 -0.346
y 0.000 -35.447 -0.000
z -0.346 -0.000 -34.898
Traceless
 xyz
x -1.879 0.000 -0.346
y 0.000 0.528 -0.000
z -0.346 -0.000 1.351
Polar
3z2-r22.702
x2-y2-1.604
xy0.000
xz-0.346
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.876 0.000 0.056
y 0.000 7.010 0.000
z 0.056 0.000 3.568


<r2> (average value of r2) Å2
<r2> 152.113
(<r2>)1/2 12.333