return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3NHNHCH3 (dimethyl hydrazine)

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-189.902654
Energy at 298.15K-189.913153
Nuclear repulsion energy137.158772
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 MP2=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3600 3364 0.13      
2 A 3229 3017 2.18      
3 A 3185 2976 16.98      
4 A 3098 2895 82.83      
5 A 1586 1482 2.33      
6 A 1570 1467 0.39      
7 A 1553 1451 0.08      
8 A 1500 1402 0.05      
9 A 1297 1212 16.11      
10 A 1188 1110 0.52      
11 A 1169 1092 0.63      
12 A 965 902 26.66      
13 A 766 716 140.37      
14 A 348 325 8.86      
15 A 337 315 0.32      
16 A 190 177 0.97      
17 B 3617 3379 1.35      
18 B 3229 3017 45.26      
19 B 3183 2975 61.45      
20 B 3085 2883 7.18      
21 B 1578 1475 10.02      
22 B 1546 1444 12.57      
23 B 1490 1393 1.22      
24 B 1475 1378 0.03      
25 B 1207 1128 2.06      
26 B 1169 1093 24.24      
27 B 1054 985 0.19      
28 B 816 762 37.34      
29 B 518 484 2.37      
30 B 239 223 1.01      

Unscaled Zero Point Vibrational Energy (zpe) 24892.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 23259.4 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 MP2=FULL/6-31G**
ABC
0.49392 0.18840 0.15447

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.160 0.695 -0.689
N2 0.160 -0.695 -0.689
C3 0.160 1.428 0.532
C4 -0.160 -1.428 0.532
H5 -1.153 0.755 -0.878
H6 1.153 -0.755 -0.878
H7 -0.115 2.469 0.374
H8 -0.340 1.076 1.439
H9 1.235 1.385 0.697
H10 0.115 -2.469 0.374
H11 0.340 -1.076 1.439
H12 -1.235 -1.385 0.697

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42691.45912.44941.01331.96562.06832.16922.08343.34942.81372.7210
N21.42692.44941.45911.96561.01333.34942.81372.72102.06832.16922.0834
C31.45912.44942.87422.04062.78261.08781.09381.08903.90082.67003.1440
C42.44941.45912.87422.78262.04063.90082.67003.14401.08781.09381.0890
H51.01331.96562.04062.78262.75722.36302.47642.92933.68403.30982.6584
H61.96561.01332.78262.04062.75723.68403.30982.65842.36302.47642.9293
H72.06833.34941.08783.90082.36303.68401.76751.76114.94353.72984.0263
H82.16922.81371.09382.67002.47643.30981.76751.76843.72982.25802.7218
H92.08342.72101.08903.14402.92932.65841.76111.76844.02632.72183.7108
H103.34942.06833.90081.08783.68402.36304.94353.72984.02631.76751.7611
H112.81372.16922.67001.09383.30982.47643.72982.25802.72181.76751.7684
H122.72102.08343.14401.08902.65842.92934.02632.72183.71081.76111.7684

picture of dimethyl hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 116.144 N1 N2 H6 106.080
N1 C3 H7 107.709 N1 C3 H8 115.614
N1 C3 H9 108.831 N2 N1 C3 116.144
N2 N1 H5 106.080 N2 C4 H10 107.709
N2 C4 H11 115.614 N2 C4 H12 108.831
C3 N1 H5 109.936 C4 N2 H6 109.936
H7 C3 H8 108.226 H7 C3 H9 108.008
H8 C3 H9 108.223 H10 C4 H11 108.226
H10 C4 H12 108.008 H11 C4 H12 108.223
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability