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All results from a given calculation for HOCH2CN (cyanomethanol)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no Cs 1A'
1 2 yes C1 1A

Conformer 1 (Cs)

Jump to S1C2
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-207.909195
Energy at 298.15K 
HF Energy-207.639241
Nuclear repulsion energy102.340921
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 B2PLYP=FULLultrafine/aug-cc-pVTZ
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' 3839 3682 53.91      
2 A' 3041 2917 24.91      
3 A' 2307 2212 0.89      
4 A' 1516 1454 2.92      
5 A' 1459 1399 17.15      
6 A' 1252 1201 60.39      
7 A' 1078 1033 101.19      
8 A' 902 865 13.32      
9 A' 573 549 6.50      
10 A' 227 218 2.25      
11 A" 3073 2947 8.80      
12 A" 1274 1222 0.03      
13 A" 1038 996 1.64      
14 A" 357 343 4.32      
15 A" 193 185 111.18      

Unscaled Zero Point Vibrational Energy (zpe) 11064.1 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 10611.6 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 B2PLYP=FULLultrafine/aug-cc-pVTZ
ABC
1.19537 0.16187 0.14648

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.797 0.000
C2 -0.655 -0.509 0.000
N3 -1.207 -1.524 0.000
O4 1.403 0.599 0.000
H5 -0.333 1.343 0.885
H6 -0.333 1.343 -0.885
H7 1.828 1.461 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7
C11.46162.61641.41641.09191.09191.9450
C21.46161.15512.33742.07772.07773.1701
N32.61641.15513.36443.12493.12494.2571
O41.41642.33743.36442.08552.08550.9610
H51.09192.07773.12492.08551.77052.3389
H61.09192.07773.12492.08551.77052.3389
H71.94503.17014.25710.96102.33892.3389

picture of cyanomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N7 24.941 C1 O3 H6 19.456
C2 C1 O3 0.840 C2 C1 H4 108.604
C2 C1 H5 108.033 O3 C1 H4 109.444
O3 C1 H5 107.593 H4 C1 H5 111.846
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.059      
2 C -0.029      
3 N -0.324      
4 O -0.410      
5 H 0.283      
6 H 0.283      
7 H 0.139      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.063 4.714 0.000 4.832
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.584 -0.797 0.005
y -0.797 -23.609 -0.002
z 0.005 -0.002 -23.237
Traceless
 xyz
x -2.161 -0.797 0.005
y -0.797 0.801 -0.002
z 0.005 -0.002 1.359
Polar
3z2-r22.718
x2-y2-1.975
xy-0.797
xz0.005
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.279 1.080 -0.000
y 1.080 5.960 0.000
z -0.000 0.000 4.082


<r2> (average value of r2) Å2
<r2> 78.966
(<r2>)1/2 8.886

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-207.911671
Energy at 298.15K 
HF Energy-207.641630
Nuclear repulsion energy102.280869
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 B2PLYP=FULLultrafine/aug-cc-pVTZ
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 3828 3672 51.30 65.05 0.16 0.27
2 A 3132 3004 2.08 73.62 0.36 0.53
3 A 3058 2933 19.16 119.71 0.10 0.19
4 A 2291 2197 0.55 72.60 0.14 0.24
5 A 1504 1442 3.72 7.31 0.62 0.76
6 A 1420 1362 37.51 2.64 0.74 0.85
7 A 1375 1318 3.32 2.68 0.55 0.71
8 A 1232 1182 18.31 2.60 0.27 0.43
9 A 1075 1031 97.60 7.45 0.25 0.39
10 A 995 954 24.45 0.51 0.22 0.36
11 A 904 867 14.84 3.62 0.06 0.11
12 A 581 557 1.07 1.76 0.12 0.22
13 A 372 357 26.34 0.70 0.74 0.85
14 A 289 277 106.62 1.35 0.75 0.86
15 A 212 204 13.90 2.39 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 11133.7 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 10678.4 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 B2PLYP=FULLultrafine/aug-cc-pVTZ
ABC
1.12673 0.16159 0.14649

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.566 0.592 0.038
C2 0.822 0.114 -0.006
O3 -1.508 -0.451 -0.109
H4 -0.710 1.148 0.966
H5 -0.729 1.275 -0.791
H6 -1.395 -1.083 0.606
N7 1.909 -0.281 -0.015

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 N7
C11.46881.41271.09131.08651.95282.6246
C21.46882.40012.08812.09042.59271.1561
O31.41272.40012.08542.01200.96153.4222
H41.09132.08812.08541.76182.36113.1403
H51.08652.09042.01201.76182.82013.1590
H61.95282.59270.96152.36112.82013.4554
N72.62461.15613.42223.14033.15903.4554

picture of cyanomethanol state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N7 178.397 C1 O3 H6 109.194
C2 C1 O3 112.789 C2 C1 H4 108.401
C2 C1 H5 108.866 O3 C1 H4 112.144
O3 C1 H5 106.497 H4 C1 H5 107.985
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.032      
2 C -0.000      
3 O -0.462      
4 H 0.273      
5 H 0.343      
6 H 0.164      
7 N -0.350      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.417 1.235 1.265 2.995
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.506 1.151 -1.846
y 1.151 -21.013 -1.758
z -1.846 -1.758 -22.207
Traceless
 xyz
x -10.896 1.151 -1.846
y 1.151 6.344 -1.758
z -1.846 -1.758 4.552
Polar
3z2-r29.104
x2-y2-11.493
xy1.151
xz-1.846
yz-1.758


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.467 -0.348 -0.045
y -0.348 4.653 -0.039
z -0.045 -0.039 4.139


<r2> (average value of r2) Å2
<r2> 78.925
(<r2>)1/2 8.884