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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B1B95/STO-3G

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 B1B95/STO-3G
 hartrees
Energy at 0K-185.537837
Energy at 298.15K-185.541628
HF Energy-185.537837
Nuclear repulsion energy100.020053
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 B1B95/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 A 3774 3332 0.16      
2 A 3594 3174 0.49      
3 A 2627 2320 0.29      
4 A 1811 1599 7.21      
5 A 1313 1159 0.29      
6 A 868 766 16.72      
7 A 604 534 76.07      
8 A 414 365 0.10      
9 A 327 288 43.28      
10 A 224 198 4.93      
11 B 3773 3331 0.16      
12 B 3598 3177 0.26      
13 B 1807 1596 6.54      
14 B 1411 1246 15.72      
15 B 1313 1159 0.34      
16 B 706 623 333.35      
17 B 416 367 17.85      
18 B 225 199 11.08      

Unscaled Zero Point Vibrational Energy (zpe) 14402.0 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 12716.9 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 B1B95/STO-3G
ABC
4.61480 0.11598 0.11593

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.605 0.015
C2 -0.007 -0.605 0.015
N3 -0.007 1.984 -0.062
N4 0.007 -1.984 -0.062
H5 -0.355 2.487 0.788
H6 0.859 2.431 -0.444
H7 0.355 -2.487 0.788
H8 -0.859 -2.431 -0.444

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21001.38112.58992.06662.06653.20603.1905
C21.21002.58991.38113.20603.19052.06662.0665
N31.38112.58993.96771.04681.04694.56534.5127
N42.58991.38113.96774.56534.51271.04681.0469
H52.06663.20601.04684.56531.72975.02445.0952
H62.06653.19051.04694.51271.72975.09525.1570
H73.20602.06664.56531.04685.02445.09521.7297
H83.19052.06654.51271.04695.09525.15701.7297

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 176.555 C1 N3 H5 116.001
C1 N3 H6 115.985 C2 C1 N3 176.555
C2 N4 H7 116.001 C2 N4 H8 115.985
H5 N3 H6 111.409 H7 N4 H8 111.409
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.018      
2 C -0.018      
3 N -0.376      
4 N -0.376      
5 H 0.196      
6 H 0.198      
7 H 0.196      
8 H 0.198      


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 2.035 2.035
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.774 5.403 0.000
y 5.403 -15.529 0.000
z 0.000 0.000 -21.255
Traceless
 xyz
x -2.382 5.403 0.000
y 5.403 5.485 0.000
z 0.000 0.000 -3.103
Polar
3z2-r2-6.206
x2-y2-5.244
xy5.403
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.275 0.573 0.000
y 0.573 6.214 0.000
z 0.000 0.000 1.255


<r2> (average value of r2) Å2
<r2> 98.803
(<r2>)1/2 9.940

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at B1B95/STO-3G
 hartrees
Energy at 0K-185.532439
Energy at 298.15K 
HF Energy-185.532439
Nuclear repulsion energy101.143452
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 B1B95/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 3735 3298 0.00      
2 A1 2609 2303 0.00      
3 A1 1751 1546 0.00      
4 A1 881 778 0.00      
5 B1 557 492 0.00      
6 B2 3750 3311 23.91      
7 B2 1768 1561 12.19      
8 B2 1525 1347 63.26      
9 E 3922 3463 6.59      
9 E 3922 3463 6.59      
10 E 1191 1051 1.92      
10 E 1191 1051 1.92      
11 E 437 386 1.35      
11 E 437 386 1.35      
12 E 200 177 18.08      
12 E 200 177 18.08      
13 E 421i 372i 296.42      
13 E 421i 372i 296.42      

Unscaled Zero Point Vibrational Energy (zpe) 13616.2 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 12023.1 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 B1B95/STO-3G
ABC
5.44510 0.11778 0.11778

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.605
C2 0.000 0.000 -0.605
N3 0.000 0.000 1.959
N4 0.000 0.000 -1.959
H5 0.000 0.876 2.505
H6 0.000 -0.876 2.505
H7 0.876 0.000 -2.505
H8 -0.876 0.000 -2.505

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21071.35372.56452.09212.09213.23153.2315
C21.21072.56451.35373.23153.23152.09212.0921
N31.35372.56453.91821.03251.03254.54944.5494
N42.56451.35373.91824.54944.54941.03251.0325
H52.09213.23151.03254.54941.75275.16125.1612
H62.09213.23151.03254.54941.75275.16125.1612
H73.23152.09214.54941.03255.16125.16121.7527
H83.23152.09214.54941.03255.16125.16121.7527

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 121.924
C1 N3 H6 121.924 C2 C1 N3 180.000
C2 N4 H7 121.924 C2 N4 H8 121.924
H5 N3 H6 116.153 H7 N4 H8 116.153
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.014      
2 C -0.014      
3 N -0.400      
4 N -0.400      
5 H 0.207      
6 H 0.207      
7 H 0.207      
8 H 0.207      


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 -21.263 0.000 0.000
y 0.000 -21.263 0.000
z 0.000 0.000 -10.144
Traceless
 xyz
x -5.559 0.000 0.000
y 0.000 -5.559 0.000
z 0.000 0.000 11.119
Polar
3z2-r222.238
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 1.036 0.000 0.000
y 0.000 1.036 0.000
z 0.000 0.000 6.530


<r2> (average value of r2) Å2
<r2> 97.270
(<r2>)1/2 9.863