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Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for C2H6N2O2 ((E)-Azodioxymethane)

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-338.056796
Energy at 298.15K-338.049020
Nuclear repulsion energy261.758892
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 LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 Ag 3130 3094 0.00
2 Ag 2982 2948 0.00
3 Ag 1565 1547 0.00
4 Ag 1401 1385 0.00
5 Ag 1385 1369 0.00
6 Ag 1327 1312 0.00
7 Ag 1054 1042 0.00
8 Ag 798 789 0.00
9 Ag 632 625 0.00
10 Ag 399 394 0.00
11 Au 3051 3016 1.49
12 Au 1374 1358 33.85
13 Au 1073 1061 1.10
14 Au 319 316 6.38
15 Au 193 191 12.15
16 Au 91 90 1.64
17 Bg 3051 3016 0.00
18 Bg 1371 1355 0.00
19 Bg 1052 1040 0.00
20 Bg 511 505 0.00
21 Bg 129 127 0.00
22 Bu 3131 3095 2.14
23 Bu 2983 2949 5.08
24 Bu 1443 1427 150.90
25 Bu 1380 1364 163.58
26 Bu 1331 1316 48.71
27 Bu 1147 1134 2.86
28 Bu 944 933 33.54
29 Bu 545 539 31.32
30 Bu 290 287 24.13

Unscaled Zero Point Vibrational Energy (zpe) 20041.7 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 19811.3 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 LSDA/cc-pVTZ
ABC
0.17664 0.13579 0.07904

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.063 0.651 0.000
N2 0.063 -0.651 0.000
O3 -1.185 1.203 0.000
O4 1.185 -1.203 0.000
C5 1.185 1.374 0.000
C6 -1.185 -1.374 0.000
H7 0.917 2.434 0.000
H8 1.775 1.092 0.884
H9 1.775 1.092 -0.884
H10 -0.917 -2.434 0.000
H11 -1.775 -1.092 0.884
H12 -1.775 -1.092 -0.884

Atom - Atom Distances (Å)

  N1 N2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12
N11.30831.25022.23441.44162.31522.03402.08592.08593.20092.59822.5982
N21.30832.23441.25022.31521.44163.20092.59822.59822.03402.08592.0859
O31.25022.23443.37632.37532.57692.43563.09033.09033.64622.52902.5290
O42.23441.25023.37632.57692.37533.64622.52902.52902.43563.09033.0903
C51.44162.31522.37532.57693.62841.09271.09951.09954.34933.95223.9522
C62.31521.44162.57692.37533.62844.34933.95223.95221.09271.09951.0995
H72.03403.20092.43563.64621.09274.34931.82101.82105.20144.52304.5230
H82.08592.59823.09032.52901.09953.95221.82101.76784.52304.16744.5268
H92.08592.59823.09032.52901.09953.95221.82101.76784.52304.52684.1674
H103.20092.03403.64622.43564.34931.09275.20144.52304.52301.82101.8210
H112.59822.08592.52903.09033.95221.09954.52304.16744.52681.82101.7678
H122.59822.08592.52903.09033.95221.09954.52304.52684.16741.82101.7678

picture of (E)-Azodioxymethane
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O4 121.680 N1 N2 C6 114.602
N1 C5 H7 105.939 N1 C5 H8 109.611
N1 C5 H9 109.611 N2 N1 O3 121.680
N2 N1 C5 114.602 N2 C6 H10 105.939
N2 C6 H11 109.611 N2 C6 H12 109.611
O3 N1 C5 123.717 O4 N2 C6 123.717
H7 C5 H8 112.335 H7 C5 H9 112.335
H8 C5 H9 107.002 H10 C6 H11 112.335
H10 C6 H12 112.335 H11 C6 H12 107.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N 0.162      
2 N 0.162      
3 O -0.343      
4 O -0.343      
5 C -0.208      
6 C -0.208      
7 H 0.121      
8 H 0.134      
9 H 0.134      
10 H 0.121      
11 H 0.134      
12 H 0.134      

Electric dipole moments

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