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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes D3 1A1

Conformer 1 (D3H)

Jump to S1C2
Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-340.526914
Energy at 298.15K-340.543612
HF Energy-340.382931
Nuclear repulsion energy414.275457
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 B2PLYP=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3488 3488 0.00      
2 A1 3377 3377 0.00      
3 A1 1683 1683 0.00      
4 A1 1472 1472 0.00      
5 A1 1382 1382 0.00      
6 A1 1084 1084 0.00      
7 A1 1072 1072 0.00      
8 A1 830 830 0.00      
9 A1 610 610 0.00      
10 A1 93 93 0.00      
11 A2 3495 3495 0.00      
12 A2 3374 3374 10.86      
13 A2 1672 1672 0.00      
14 A2 1514 1514 9.48      
15 A2 1279 1279 0.00      
16 A2 1023 1023 8.09      
17 A2 866 866 0.00      
18 A2 777 777 33.95      
19 E 3498 3498 3.85      
19 E 3498 3498 3.85      
20 E 3489 3489 0.00      
20 E 3489 3489 0.00      
21 E 3376 3376 8.92      
21 E 3376 3376 8.92      
22 E 3374 3374 0.00      
22 E 3374 3374 0.00      
23 E 1676 1676 0.81      
23 E 1676 1676 0.81      
24 E 1667 1667 0.00      
24 E 1667 1667 0.00      
25 E 1481 1481 0.00      
25 E 1481 1481 0.00      
26 E 1456 1456 0.03      
26 E 1456 1456 0.03      
27 E 1419 1419 0.10      
27 E 1419 1419 0.10      
28 E 1417 1417 0.00      
28 E 1417 1417 0.00      
29 E 1295 1295 0.00      
29 E 1295 1295 0.00      
30 E 1178 1178 5.20      
30 E 1178 1178 5.20      
31 E 1106 1106 0.00      
31 E 1106 1106 0.00      
32 E 993 993 2.35      
32 E 993 993 2.35      
33 E 898 898 4.61      
33 E 898 898 4.61      
34 E 598 598 0.00      
34 E 598 598 0.00      
35 E 427 427 0.29      
35 E 427 427 0.29      
36 E 323 323 0.00      
36 E 323 323 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 44214.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 44214.3 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 B2PLYP=FULL/STO-3G
ABC
0.08500 0.07905 0.07905

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is D3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 1.365
N2 0.000 0.000 -1.365
C3 -0.002 1.413 0.791
C4 1.224 -0.705 0.791
C5 -1.222 -0.708 0.791
C6 0.002 1.413 -0.791
C7 -1.224 -0.705 -0.791
C8 1.222 -0.708 -0.791
H9 0.891 1.930 1.183
H10 -0.899 1.926 1.179
H11 1.226 -1.737 1.183
H12 2.117 -0.184 1.179
H13 -2.117 -0.193 1.183
H14 -1.218 -1.742 1.179
H15 -0.891 1.930 -1.183
H16 0.899 1.926 -1.179
H17 -1.226 -1.737 -1.183
H18 -2.117 -0.184 -1.179
H19 2.117 -0.193 -1.183
H20 1.218 -1.742 -1.179

Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
N12.73001.52481.52481.52482.57762.57762.57762.13362.13342.13362.13342.13362.13343.31833.31483.31833.31483.31833.3148
N22.73002.57762.57762.57761.52481.52481.52483.31833.31483.31833.31483.31833.31482.13362.13342.13362.13342.13362.1334
C31.52482.57762.44682.44681.58212.91222.91531.10411.10413.40302.68142.68443.40282.22612.22623.91333.30223.31133.9139
C41.52482.57762.44682.44682.91222.91531.58212.68443.40281.10411.10413.40302.68143.91333.30223.31133.91392.22612.2262
C51.52482.57762.44682.44682.91531.58212.91223.40302.68142.68443.40281.10411.10413.31133.91392.22612.22623.91333.3022
C62.57761.52481.58212.91222.91532.44682.44682.22612.22623.91333.30223.31133.91391.10411.10413.40302.68142.68443.4028
C72.57761.52482.91222.91531.58212.44682.44683.91333.30223.31133.91392.22612.22622.68443.40281.10411.10413.40302.6814
C82.57761.52482.91531.58212.91222.44682.44683.31133.91392.22612.22623.91333.30223.40302.68142.68443.40281.10411.1041
H92.13363.31831.10412.68443.40302.22613.91333.31131.79083.68212.44363.68214.23432.96242.36194.85034.37023.40684.3778
H102.13343.31481.10413.40282.68142.22623.30223.91391.79084.23433.68102.44363.68102.36192.96564.37023.39004.37784.8467
H112.13363.31833.40301.10412.68443.91333.31132.22613.68214.23431.79083.68212.44364.85034.37023.40684.37782.96242.3619
H122.13343.31482.68141.10413.40283.30223.91392.22622.44363.68101.79084.23433.68104.37023.39004.37784.84672.36192.9656
H132.13363.31832.68443.40301.10413.31132.22613.91333.68212.44363.68214.23431.79083.40684.37782.96242.36194.85034.3702
H142.13343.31483.40282.68141.10413.91392.22623.30224.23433.68102.44363.68101.79084.37784.84672.36192.96564.37023.3900
H153.31832.13362.22613.91333.31131.10412.68443.40302.96242.36194.85034.37023.40684.37781.79083.68212.44363.68214.2343
H163.31482.13342.22623.30223.91391.10413.40282.68142.36192.96564.37023.39004.37784.84671.79084.23433.68102.44363.6810
H173.31832.13363.91333.31132.22613.40301.10412.68444.85034.37023.40684.37782.96242.36193.68214.23431.79083.68212.4436
H183.31482.13343.30223.91392.22622.68141.10413.40284.37023.39004.37784.84672.36192.96562.44363.68101.79084.23433.6810
H193.31832.13363.31132.22613.91332.68443.40301.10413.40684.37782.96242.36194.85034.37023.68212.44363.68214.23431.7908
H203.31482.13343.91392.22623.30223.40282.68141.10414.37784.84672.36192.96564.37023.39004.23433.68102.44363.68101.7908

picture of Triethylenediamine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 C6 112.111 N1 C3 H9 107.424
N1 C3 H10 107.406 N1 C4 C8 112.111
N1 C4 H11 107.424 N1 C4 H12 107.406
N1 C5 C7 112.111 N1 C5 H13 107.424
N1 C5 H14 107.406 N2 C6 C3 112.111
N2 C6 H15 107.424 N2 C6 H16 107.406
N2 C7 C5 112.111 N2 C7 H17 107.424
N2 C7 H18 107.406 N2 C8 C4 112.111
N2 C8 H19 107.424 N2 C8 H20 107.406
C3 N1 C4 106.707 C3 N1 C5 106.707
C3 C6 H15 110.674 C3 C6 H16 110.683
C4 N1 C5 106.707 C4 C8 H19 110.674
C4 C8 H20 110.683 C5 C6 H15 101.166
C5 C6 H16 150.451 C6 N2 C7 106.707
C6 N2 C8 106.707 C6 C3 H9 110.674
C6 C3 H10 110.683 C7 N2 C8 106.707
C7 C5 H13 110.674 C7 C5 H14 110.683
C8 C4 H11 110.674 C8 C4 H12 110.683
H9 C3 H10 108.381 H11 C4 H12 108.381
H13 C5 H14 108.381 H15 C6 H16 108.381
H17 C7 H18 108.381 H19 C8 H20 108.381
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability