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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3LYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
1 2 no D2D 1A1

Conformer 1 (C2)

Jump to S1C2
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-187.010829
Energy at 298.15K-187.015331
HF Energy-187.010829
Nuclear repulsion energy102.196216
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 B3LYP/3-21G
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 3569 3443 10.12      
2 A 3483 3361 0.00      
3 A 2378 2295 0.00      
4 A 1702 1643 0.00      
5 A 1191 1149 2.61      
6 A 860 830 0.00      
7 A 731 706 45.48      
8 A 587 566 0.00      
9 A 401 387 326.93      
10 A 280 270 43.08      
11 B 3569 3443 10.13      
12 B 3491 3369 2.05      
13 B 1712 1652 31.64      
14 B 1461 1410 116.38      
15 B 1191 1149 2.61      
16 B 732 706 45.48      
17 B 401 387 326.89      
18 B 280 270 43.07      

Unscaled Zero Point Vibrational Energy (zpe) 14009.3 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 13517.6 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 B3LYP/3-21G
ABC
5.60988 0.11992 0.11992

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.003 0.606 -0.014
C2 -0.003 -0.606 -0.014
N3 -0.003 1.964 -0.031
N4 0.003 -1.964 -0.031
H5 -0.412 2.461 0.762
H6 0.785 2.448 -0.464
H7 0.412 -2.461 0.762
H8 -0.785 -2.448 -0.464

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21291.35772.57062.05302.05093.19083.1864
C21.21292.57061.35773.19083.18642.05302.0509
N31.35772.57063.92821.02111.02144.51494.5018
N42.57061.35773.92824.51494.50181.02111.0214
H52.05303.19081.02114.51491.71384.99105.0739
H62.05093.18641.02144.50181.71385.07395.1416
H73.19082.05304.51491.02114.99105.07391.7138
H83.18642.05094.50181.02145.07395.14161.7138

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 179.151 C1 N3 H5 118.626
C1 N3 H6 118.403 C2 C1 N3 179.151
C2 N4 H7 118.626 C2 N4 H8 118.403
H5 N3 H6 114.077 H7 N4 H8 114.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.375      
2 C 0.375      
3 N -0.959      
4 N -0.959      
5 H 0.292      
6 H 0.292      
7 H 0.292      
8 H 0.292      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.003 0.003
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.319 0.013 0.000
y 0.013 -10.071 0.000
z 0.000 0.000 -23.319
Traceless
 xyz
x -6.624 0.013 0.000
y 0.013 13.249 0.000
z 0.000 0.000 -6.625
Polar
3z2-r2-13.249
x2-y2-13.248
xy0.013
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.930 0.000 0.000
y 0.000 8.788 0.000
z 0.000 0.000 1.930


<r2> (average value of r2) Å2
<r2> 96.461
(<r2>)1/2 9.821

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-187.010818
Energy at 298.15K-187.015309
HF Energy-187.010818
Nuclear repulsion energy102.197269
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 B3LYP/3-21G
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 3485 3363 0.00      
2 A1 2378 2295 0.00      
3 A1 1702 1642 0.00      
4 A1 860 830 0.00      
5 B1 584 564 0.00      
6 B2 3493 3370 2.09      
7 B2 1711 1651 31.65      
8 B2 1461 1410 116.47      
9 E 3570 3445 10.17      
9 E 3570 3445 10.17      
10 E 1191 1149 2.59      
10 E 1191 1149 2.59      
11 E 731 706 45.43      
11 E 731 706 45.43      
12 E 399 385 325.84      
12 E 399 385 325.84      
13 E 278 269 44.31      
13 E 278 269 44.31      

Unscaled Zero Point Vibrational Energy (zpe) 14005.8 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 13514.2 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 B3LYP/3-21G
ABC
5.61051 0.11992 0.11992

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.609
C2 0.000 0.000 -0.609
N3 0.000 0.000 1.941
N4 0.000 0.000 -1.941
H5 0.000 0.863 2.474
H6 0.000 -0.863 2.474
H7 0.863 0.000 -2.474
H8 -0.863 0.000 -2.474

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21781.33192.54962.05572.05573.20203.2020
C21.21782.54961.33193.20203.20202.05572.0557
N31.33192.54963.88151.01501.01504.49894.4989
N42.54961.33193.88154.49894.49891.01501.0150
H52.05573.20201.01504.49891.72675.09745.0974
H62.05573.20201.01504.49891.72675.09745.0974
H73.20202.05574.49891.01505.09745.09741.7267
H83.20202.05574.49891.01505.09745.09741.7267

picture of Diaminoacetylene state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 180.000 C1 N3 H5 121.726
C1 N3 H6 121.726 C2 C1 N3 180.000
C2 N4 H7 121.726 C2 N4 H8 121.726
H5 N3 H6 116.548 H7 N4 H8 116.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.375      
2 C 0.375      
3 N -0.959      
4 N -0.959      
5 H 0.292      
6 H 0.292      
7 H 0.292      
8 H 0.292      


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


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.319 0.000 0.000
y 0.000 -23.319 0.000
z 0.000 0.000 -10.073
Traceless
 xyz
x -6.623 0.000 0.000
y 0.000 -6.623 0.000
z 0.000 0.000 13.246
Polar
3z2-r226.491
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.929 0.000 0.000
y 0.000 1.929 0.000
z 0.000 0.000 8.785


<r2> (average value of r2) Å2
<r2> 96.461
(<r2>)1/2 9.821