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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3LYP/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 B3LYP/STO-3G
 hartrees
Energy at 0K-185.590212
Energy at 298.15K-185.593906
HF Energy-185.590212
Nuclear repulsion energy99.424856
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/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 3708 3309 0.19      
2 A 3530 3150 1.07      
3 A 2577 2300 0.30      
4 A 1806 1612 6.74      
5 A 1311 1170 0.47      
6 A 858 766 20.25      
7 A 609 544 60.67      
8 A 390 348 0.56      
9 A 309 276 44.37      
10 A 211 188 3.67      
11 B 3706 3308 0.19      
12 B 3534 3154 1.39      
13 B 1802 1608 7.23      
14 B 1371 1224 10.83      
15 B 1311 1170 0.55      
16 B 719 642 314.11      
17 B 392 349 16.02      
18 B 213 190 10.37      

Unscaled Zero Point Vibrational Energy (zpe) 14178.2 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 12652.6 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/STO-3G
ABC
4.54154 0.11461 0.11456

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.008 0.607 0.008
C2 -0.008 -0.607 0.008
N3 -0.008 1.994 -0.058
N4 0.008 -1.994 -0.058
H5 -0.358 2.495 0.797
H6 0.857 2.450 -0.441
H7 0.358 -2.495 0.797
H8 -0.857 -2.450 -0.441

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21441.38892.60232.07862.07843.21993.2092
C21.21442.60231.38893.21993.20922.07862.0784
N31.38892.60233.98861.05051.05064.58474.5412
N42.60231.38893.98864.58474.54121.05051.0506
H52.07863.21991.05054.58471.73515.04135.1222
H62.07843.20921.05064.54121.73515.12225.1920
H73.21992.07864.58471.05055.04135.12221.7351
H83.20922.07844.54121.05065.12225.19201.7351

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 176.897 C1 N3 H5 116.189
C1 N3 H6 116.171 C2 C1 N3 176.897
C2 N4 H7 116.189 C2 N4 H8 116.171
H5 N3 H6 111.335 H7 N4 H8 111.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.019      
2 C -0.019      
3 N -0.363      
4 N -0.363      
5 H 0.190      
6 H 0.192      
7 H 0.190      
8 H 0.192      


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 2.040 2.040
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.776 5.464 0.000
y 5.464 -15.756 0.000
z 0.000 0.000 -21.300
Traceless
 xyz
x -2.248 5.464 0.000
y 5.464 5.282 0.000
z 0.000 0.000 -3.033
Polar
3z2-r2-6.067
x2-y2-5.020
xy5.464
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.320 0.616 0.000
y 0.616 6.334 0.000
z 0.000 0.000 1.293


<r2> (average value of r2) Å2
<r2> 99.858
(<r2>)1/2 9.993

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-185.583974
Energy at 298.15K 
HF Energy-185.583974
Nuclear repulsion energy100.656183
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/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 3679 3283 0.00      
2 A1 2557 2282 0.00      
3 A1 1743 1556 0.00      
4 A1 862 769 0.00      
5 B1 549 490 0.00      
6 B2 3693 3296 13.56      
7 B2 1759 1569 6.59      
8 B2 1492 1331 62.93      
9 E 3862 3446 3.69      
9 E 3862 3446 3.69      
10 E 1184 1056 1.53      
10 E 1184 1056 1.53      
11 E 416 371 0.61      
11 E 416 371 0.61      
12 E 179 160 17.82      
12 E 179 160 17.82      
13 E 438i 391i 287.91      
13 E 438i 391i 287.91      

Unscaled Zero Point Vibrational Energy (zpe) 13368.9 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 11930.4 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 B3LYP/STO-3G
ABC
5.40057 0.11663 0.11663

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.608
C2 0.000 0.000 -0.608
N3 0.000 0.000 1.969
N4 0.000 0.000 -1.969
H5 0.000 0.880 2.518
H6 0.000 -0.880 2.518
H7 0.880 0.000 -2.518
H8 -0.880 0.000 -2.518

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21511.36142.57652.10302.10303.24663.2466
C21.21512.57651.36143.24663.24662.10302.1030
N31.36142.57653.93791.03701.03704.57204.5720
N42.57651.36143.93794.57204.57201.03701.0370
H52.10303.24661.03704.57201.75995.18665.1866
H62.10303.24661.03704.57201.75995.18665.1866
H73.24662.10304.57201.03705.18665.18661.7599
H83.24662.10304.57201.03705.18665.18661.7599

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 121.941
C1 N3 H6 121.941 C2 C1 N3 180.000
C2 N4 H7 121.941 C2 N4 H8 121.941
H5 N3 H6 116.117 H7 N4 H8 116.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.015      
2 C -0.015      
3 N -0.389      
4 N -0.389      
5 H 0.202      
6 H 0.202      
7 H 0.202      
8 H 0.202      


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 -21.296 0.000 0.000
y 0.000 -21.296 0.000
z 0.000 0.000 -10.216
Traceless
 xyz
x -5.540 0.000 0.000
y 0.000 -5.540 0.000
z 0.000 0.000 11.081
Polar
3z2-r222.162
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 1.056 0.000 0.000
y 0.000 1.056 0.000
z 0.000 0.000 6.651


<r2> (average value of r2) Å2
<r2> 98.148
(<r2>)1/2 9.907