return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: HF/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-23.553636
Energy at 298.15K-23.559207
HF Energy-23.553636
Nuclear repulsion energy40.639417
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/CEP-121G*
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' 3719 3360 0.89      
2 A' 3300 2981 29.46      
3 A' 3210 2900 70.31      
4 A' 3182 2875 28.33      
5 A' 1871 1691 99.33      
6 A' 1607 1452 9.49      
7 A' 1570 1419 37.51      
8 A' 1521 1374 8.73      
9 A' 1382 1249 23.25      
10 A' 1150 1038 28.95      
11 A' 975 881 4.51      
12 A' 514 465 20.32      
13 A" 3241 2928 41.69      
14 A" 1609 1454 8.36      
15 A" 1242 1122 4.46      
16 A" 1172 1059 26.95      
17 A" 738 666 58.74      
18 A" 193 174 3.12      

Unscaled Zero Point Vibrational Energy (zpe) 16097.9 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 14542.9 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 HF/CEP-121G*
ABC
1.81494 0.32540 0.29067

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.027 -0.657 0.000
C2 0.000 0.449 0.000
N3 1.237 0.212 0.000
H4 -0.535 -1.622 0.000
H5 -1.666 -0.576 0.877
H6 -1.666 -0.576 -0.877
H7 -0.398 1.464 0.000
H8 1.765 1.070 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.50932.42521.08311.08821.08822.21233.2829
C21.50931.25992.13942.14382.14381.09031.8711
N32.42521.25992.55083.13373.13372.05991.0073
H41.08312.13942.55081.77271.77273.08943.5412
H51.08822.14383.13371.77271.75352.55703.9054
H61.08822.14383.13371.77271.75352.55703.9054
H72.21231.09032.05993.08942.55702.55702.1990
H83.28291.87111.00733.54123.90543.90542.1990

picture of ethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 122.018 C1 C2 H7 115.708
C2 C1 H4 110.144 C2 C1 H5 110.192
C2 C1 H6 110.192 C2 N3 H8 110.744
N3 C2 H7 122.274 H4 C1 H5 109.453
H4 C1 H6 109.453 H5 C1 H6 107.357
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.487      
2 C -0.073      
3 N -0.390      
4 H 0.189      
5 H 0.165      
6 H 0.165      
7 H 0.136      
8 H 0.295      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.653 1.614 0.000 2.310
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.205 2.594 0.000
y 2.594 -17.457 0.000
z 0.000 0.000 -19.997
Traceless
 xyz
x -1.478 2.594 0.000
y 2.594 2.645 0.000
z 0.000 0.000 -1.166
Polar
3z2-r2-2.333
x2-y2-2.749
xy2.594
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.790 0.163 0.000
y 0.163 4.082 0.000
z 0.000 0.000 3.172


<r2> (average value of r2) Å2
<r2> 43.869
(<r2>)1/2 6.623

Conformer 2 (CS NH down)

Jump to S1C1
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-23.552133
Energy at 298.15K-23.557686
HF Energy-23.552133
Nuclear repulsion energy40.707315
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/CEP-121G*
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' 3688 3332 3.47      
2 A' 3280 2963 86.21      
3 A' 3260 2945 1.88      
4 A' 3184 2876 21.18      
5 A' 1871 1690 107.14      
6 A' 1613 1457 24.85      
7 A' 1552 1402 13.11      
8 A' 1525 1378 5.80      
9 A' 1390 1256 63.59      
10 A' 1146 1035 20.54      
11 A' 963 870 1.23      
12 A' 520 470 11.42      
13 A" 3250 2936 34.01      
14 A" 1605 1450 8.40      
15 A" 1253 1132 51.32      
16 A" 1173 1060 13.87      
17 A" 748 675 18.40      
18 A" 177 160 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 16098.6 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 14543.5 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/CEP-121G*
ABC
1.69725 0.32788 0.28940

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.013 -0.639 0.000
C2 0.000 0.487 0.000
N3 1.255 0.392 0.000
H4 -0.529 -1.611 0.000
H5 -1.653 -0.565 0.876
H6 -1.653 -0.565 -0.876
H7 -0.417 1.489 0.000
H8 1.544 -0.576 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.51522.49221.08611.08751.08752.21062.5580
C21.51521.25912.16382.14672.14671.08541.8742
N32.49221.25912.68243.18503.18502.00031.0095
H41.08612.16382.68241.76821.76823.10252.3167
H51.08752.14673.18501.76821.75272.55293.3149
H61.08752.14673.18501.76821.75272.55293.3149
H72.21061.08542.00033.10252.55292.55292.8474
H82.55801.87421.00952.31673.31493.31492.8474

picture of ethanimine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 127.641 C1 C2 H7 115.436
C2 C1 H4 111.513 C2 C1 H5 110.048
C2 C1 H6 110.048 C2 N3 H8 110.928
N3 C2 H7 116.923 H4 C1 H5 108.877
H4 C1 H6 108.877 H5 C1 H6 107.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.516      
2 C -0.044      
3 N -0.395      
4 H 0.163      
5 H 0.176      
6 H 0.176      
7 H 0.157      
8 H 0.283      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.245 -1.588 0.000 2.750
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.640 -3.713 0.000
y -3.713 -19.117 0.000
z 0.000 0.000 -19.924
Traceless
 xyz
x -2.120 -3.713 0.000
y -3.713 1.665 0.000
z 0.000 0.000 0.455
Polar
3z2-r20.909
x2-y2-2.523
xy-3.713
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.663 -0.155 0.000
y -0.155 4.089 0.000
z 0.000 0.000 3.138


<r2> (average value of r2) Å2
<r2> 43.597
(<r2>)1/2 6.603