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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: HF/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS NH up 1A'
1 2 no CS NH down 1A'

Conformer 1 (CS NH up)

Jump to S1C2
Energy calculated at HF/cc-pVDZ
 hartrees
Energy at 0K-133.087423
Energy at 298.15K-133.093025
HF Energy-133.087423
Nuclear repulsion energy71.263314
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 HF/cc-pVDZ
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' 3700 3359 0.24      
2 A' 3296 2993 17.41      
3 A' 3194 2900 55.96      
4 A' 3173 2881 27.66      
5 A' 1913 1737 92.00      
6 A' 1568 1424 7.91      
7 A' 1557 1414 42.49      
8 A' 1496 1358 6.23      
9 A' 1369 1243 27.27      
10 A' 1143 1037 26.79      
11 A' 983 893 5.95      
12 A' 519 471 18.99      
13 A" 3239 2941 27.15      
14 A" 1576 1431 8.14      
15 A" 1240 1126 6.83      
16 A" 1164 1057 18.03      
17 A" 738 670 52.84      
18 A" 208 188 2.01      

Unscaled Zero Point Vibrational Energy (zpe) 16036.4 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 14561.0 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 HF/cc-pVDZ
ABC
1.81568 0.32846 0.29327

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.021 -0.652 0.000
C2 0.000 0.446 0.000
N3 1.232 0.209 0.000
H4 -0.526 -1.621 0.000
H5 -1.664 -0.571 0.880
H6 -1.664 -0.571 -0.880
H7 -0.404 1.465 0.000
H8 1.763 1.069 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.49932.41151.08861.09341.09342.20513.2729
C21.49931.25412.13312.14002.14001.09601.8698
N32.41151.25412.53733.12573.12572.06181.0108
H41.08862.13312.53731.78161.78163.08873.5320
H51.09342.14003.12571.78161.76082.55163.9002
H61.09342.14003.12571.78161.76082.55163.9002
H72.20511.09602.06183.08872.55162.55162.2025
H83.27291.86981.01083.53203.90023.90022.2025

picture of ethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 122.032 C1 C2 H7 115.473
C2 C1 H4 110.013 C2 C1 H5 110.283
C2 C1 H6 110.283 C2 N3 H8 110.832
N3 C2 H7 122.495 H4 C1 H5 109.474
H4 C1 H6 109.474 H5 C1 H6 107.265
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.023      
2 C -0.002      
3 N -0.231      
4 H 0.053      
5 H 0.045      
6 H 0.045      
7 H 0.015      
8 H 0.098      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.486 1.457 0.000 2.081
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.890 2.321 0.000
y 2.321 -17.608 0.000
z 0.000 0.000 -19.756
Traceless
 xyz
x -1.208 2.321 0.000
y 2.321 2.214 0.000
z 0.000 0.000 -1.006
Polar
3z2-r2-2.012
x2-y2-2.282
xy2.321
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.554 0.296 0.000
y 0.296 3.993 0.000
z 0.000 0.000 2.866


<r2> (average value of r2) Å2
<r2> 50.048
(<r2>)1/2 7.074

Conformer 2 (CS NH down)

Jump to S1C1
Energy calculated at HF/cc-pVDZ
 hartrees
Energy at 0K-133.086453
Energy at 298.15K-133.092034
HF Energy-133.086453
Nuclear repulsion energy71.267266
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 HF/cc-pVDZ
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' 3668 3331 0.60      
2 A' 3270 2969 46.91      
3 A' 3242 2943 19.92      
4 A' 3175 2883 15.95      
5 A' 1918 1742 98.01      
6 A' 1576 1431 25.16      
7 A' 1537 1396 21.48      
8 A' 1503 1364 2.47      
9 A' 1383 1256 63.30      
10 A' 1144 1039 21.05      
11 A' 974 884 1.63      
12 A' 524 476 8.60      
13 A" 3245 2947 20.83      
14 A" 1570 1426 8.79      
15 A" 1247 1132 44.90      
16 A" 1168 1060 15.00      
17 A" 753 684 12.91      
18 A" 187 169 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 16041.6 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 14565.8 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 HF/cc-pVDZ
ABC
1.70012 0.33116 0.29216

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.007 -0.634 0.000
C2 0.000 0.482 0.000
N3 1.250 0.390 0.000
H4 -0.523 -1.612 0.000
H5 -1.651 -0.559 0.880
H6 -1.651 -0.559 -0.880
H7 -0.421 1.490 0.000
H8 1.538 -0.581 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.50342.47811.09121.09301.09302.20382.5456
C21.50341.25322.15852.14122.14121.09241.8701
N32.47811.25322.67363.17653.17652.00061.0129
H41.09122.15852.67361.77671.77673.10402.3042
H51.09302.14123.17651.77671.75922.54703.3087
H61.09302.14123.17651.77671.75922.54703.3087
H72.20381.09242.00063.10402.54702.54702.8513
H82.54561.87011.01292.30423.30873.30872.8513

picture of ethanimine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 127.810 C1 C2 H7 115.293
C2 C1 H4 111.610 C2 C1 H5 110.108
C2 C1 H6 110.108 C2 N3 H8 110.779
N3 C2 H7 116.897 H4 C1 H5 108.863
H4 C1 H6 108.863 H5 C1 H6 107.172
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.040      
2 C 0.004      
3 N -0.233      
4 H 0.035      
5 H 0.053      
6 H 0.053      
7 H 0.038      
8 H 0.089      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.033 -1.448 0.000 2.496
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.225 -3.353 0.000
y -3.353 -19.038 0.000
z 0.000 0.000 -19.705
Traceless
 xyz
x -1.854 -3.353 0.000
y -3.353 1.427 0.000
z 0.000 0.000 0.427
Polar
3z2-r20.854
x2-y2-2.187
xy-3.353
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.401 -0.151 0.000
y -0.151 4.001 0.000
z 0.000 0.000 2.849


<r2> (average value of r2) Å2
<r2> 49.973
(<r2>)1/2 7.069