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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-35.257272
Energy at 298.15K-35.267577
Nuclear repulsion energy78.995768
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/CEP-121G
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 3480 3396 0.00      
2 A 3093 3018 4.21      
3 A 3041 2968 18.25      
4 A 2940 2870 125.89      
5 A 1559 1522 3.35      
6 A 1546 1509 0.19      
7 A 1515 1479 0.07      
8 A 1476 1441 0.01      
9 A 1262 1231 15.50      
10 A 1148 1121 0.66      
11 A 1120 1093 0.48      
12 A 930 907 46.12      
13 A 689 673 171.13      
14 A 330 322 9.94      
15 A 291 284 0.48      
16 A 188 183 0.14      
17 B 3497 3413 2.05      
18 B 3092 3018 70.63      
19 B 3041 2968 89.90      
20 B 2926 2856 12.80      
21 B 1540 1503 10.57      
22 B 1510 1474 12.99      
23 B 1478 1443 1.75      
24 B 1464 1429 0.61      
25 B 1166 1138 4.28      
26 B 1141 1114 23.64      
27 B 998 974 0.57      
28 B 733 715 43.81      
29 B 493 481 3.89      
30 B 214 209 1.44      

Unscaled Zero Point Vibrational Energy (zpe) 23949.8 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 23375.0 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/CEP-121G
ABC
0.47186 0.17608 0.14382

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.154 0.719 -0.700
N2 0.154 -0.719 -0.700
C3 0.154 1.486 0.554
C4 -0.154 -1.486 0.554
H5 -1.128 0.825 -0.994
H6 1.128 -0.825 -0.994
H7 -0.108 2.538 0.362
H8 -0.390 1.141 1.457
H9 1.237 1.424 0.748
H10 0.108 -2.538 0.362
H11 0.390 -1.141 1.457
H12 -1.237 -1.424 0.748

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.47011.50212.53661.02382.02812.10722.21082.12783.43582.89972.8040
N21.47012.53661.50212.02811.02383.43582.89972.80402.10722.21082.1278
C31.50212.53662.98772.11662.94761.10121.10901.10174.02892.78783.2311
C42.53661.50212.98772.94762.11664.02892.78783.23111.10121.10901.1017
H51.02382.02812.11662.94762.79552.41192.57992.99823.83123.49012.8472
H62.02811.02382.94762.11662.79553.83123.49012.84722.41192.57992.9982
H72.10723.43581.10124.02892.41193.83121.79731.78815.08083.87084.1380
H82.21082.89971.10902.78782.57993.49011.79731.79693.87082.41172.7929
H92.12782.80401.10173.23112.99822.84721.78811.79694.13802.79293.7723
H103.43582.10724.02891.10123.83122.41195.08083.87084.13801.79731.7881
H112.89972.21082.78781.10903.49012.57993.87082.41172.79291.79731.7969
H122.80402.12783.23111.10172.84722.99824.13802.79293.77231.78811.7969

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 117.167 N1 N2 H6 107.476
N1 C3 H7 107.074 N1 C3 H8 114.877
N1 C3 H9 108.630 N2 N1 C3 117.167
N2 N1 H5 107.476 N2 C4 H10 107.074
N2 C4 H11 114.877 N2 C4 H12 108.630
C3 N1 H5 112.470 C4 N2 H6 112.470
H7 C3 H8 108.823 H7 C3 H9 108.527
H8 C3 H9 108.747 H10 C4 H11 108.823
H10 C4 H12 108.527 H11 C4 H12 108.747
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability