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All results from a given calculation for HOCH2CN (cyanomethanol)

using model chemistry: B97D3/daug-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 B97D3/daug-cc-pVTZ
 hartrees
Energy at 0K-207.911508
Energy at 298.15K 
HF Energy-207.911508
Nuclear repulsion energy101.835295
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 B97D3/daug-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' 3743 3743 38.06 127.27 0.21 0.35
2 A' 2939 2939 33.23 156.95 0.03 0.07
3 A' 2288 2288 0.21 96.41 0.15 0.27
4 A' 1463 1463 3.45 8.61 0.56 0.72
5 A' 1415 1415 15.50 2.10 0.69 0.82
6 A' 1227 1227 52.98 1.59 0.59 0.74
7 A' 1021 1021 107.88 6.98 0.29 0.45
8 A' 875 875 10.10 4.62 0.04 0.08
9 A' 559 559 6.16 1.47 0.29 0.45
10 A' 220 220 1.91 2.08 0.74 0.85
11 A" 2966 2966 14.13 75.49 0.75 0.86
12 A" 1227 1227 0.00 3.56 0.75 0.86
13 A" 1002 1002 1.40 0.08 0.75 0.86
14 A" 346 346 2.71 1.65 0.75 0.86
15 A" 177 177 105.02 1.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10733.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10733.1 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 B97D3/daug-cc-pVTZ
ABC
1.19279 0.15986 0.14484

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.795 0.000
C2 -0.657 -0.515 0.000
N3 -1.215 -1.530 0.000
O4 1.414 0.607 0.000
H5 -0.342 1.344 0.890
H6 -0.342 1.344 -0.890
H7 1.823 1.482 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7
C11.46532.62281.42631.10071.10071.9486
C21.46531.15802.35582.08542.08543.1846
N32.62281.15803.38833.13293.13294.2783
O41.42632.35583.38832.10192.10190.9657
H51.10072.08543.13292.10191.78102.3450
H61.10072.08543.13292.10191.78102.3450
H71.94863.18464.27830.96572.34502.3450

picture of cyanomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N7 24.513 C1 O3 H6 19.592
C2 C1 O3 0.954 C2 C1 H4 109.109
C2 C1 H5 107.876 O3 C1 H4 110.063
O3 C1 H5 107.372 H4 C1 H5 111.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.882      
2 C 0.245      
3 N -1.036      
4 O -0.637      
5 H 0.210      
6 H 0.210      
7 H 0.125      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.085 4.624 0.000 4.750
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.563 1.183 0.000
y 1.183 6.322 0.000
z 0.000 0.000 4.273


<r2> (average value of r2) Å2
<r2> 79.582
(<r2>)1/2 8.921

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B97D3/daug-cc-pVTZ
 hartrees
Energy at 0K-207.914518
Energy at 298.15K 
HF Energy-207.914518
Nuclear repulsion energy101.835179
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 B97D3/daug-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 3731 3731 36.59 71.62 0.16 0.28
2 A 3042 3042 3.87 86.67 0.33 0.50
3 A 2956 2956 26.60 132.18 0.13 0.22
4 A 2270 2270 0.18 96.22 0.14 0.24
5 A 1450 1450 4.04 8.95 0.57 0.73
6 A 1383 1383 37.86 3.38 0.71 0.83
7 A 1331 1331 2.05 3.45 0.48 0.65
8 A 1199 1199 15.49 3.34 0.28 0.43
9 A 1018 1018 90.00 7.75 0.25 0.40
10 A 964 964 30.46 0.46 0.42 0.59
11 A 875 875 12.26 2.97 0.05 0.10
12 A 567 567 1.22 1.96 0.12 0.22
13 A 362 362 28.28 0.59 0.74 0.85
14 A 280 280 96.67 1.26 0.75 0.86
15 A 204 204 11.68 2.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10815.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10815.4 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 B97D3/daug-cc-pVTZ
ABC
1.11185 0.16048 0.14534

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.566 0.595 0.039
C2 0.826 0.118 -0.008
O3 -1.517 -0.453 -0.107
H4 -0.707 1.157 0.974
H5 -0.735 1.284 -0.794
H6 -1.372 -1.099 0.597
N7 1.913 -0.285 -0.015

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 N7
C11.47251.42261.10011.09411.95732.6313
C21.47252.41412.09632.10092.58491.1592
O31.42262.41412.10182.02520.96643.4359
H41.10012.09632.10181.77262.38263.1499
H51.09412.10092.02521.77262.83213.1748
H61.95732.58490.96642.38262.83213.4400
N72.63131.15923.43593.14993.17483.4400

picture of cyanomethanol state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N7 177.935 C1 O3 H6 108.522
C2 C1 O3 112.984 C2 C1 H4 108.276
C2 C1 H5 108.982 O3 C1 H4 112.220
O3 C1 H5 106.435 H4 C1 H5 107.772
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.894      
2 C 0.070      
3 O -0.721      
4 H 0.298      
5 H 0.329      
6 H 0.137      
7 N -1.005      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.414 1.176 1.189 2.937
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.901 -0.382 -0.051
y -0.382 4.884 -0.027
z -0.051 -0.027 4.316


<r2> (average value of r2) Å2
<r2> 79.291
(<r2>)1/2 8.905