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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B2PLYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no Planar 1A'
1 2 yes Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at B2PLYP/cc-pVDZ
 hartrees
Energy at 0K-169.741858
Energy at 298.15K 
HF Energy-169.580876
Nuclear repulsion energy70.932532
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/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' 3748 3589 41.84      
2 A' 3594 3442 34.95      
3 A' 2961 2836 121.12      
4 A' 1827 1749 351.66      
5 A' 1597 1529 59.88      
6 A' 1419 1359 4.87      
7 A' 1280 1226 91.26      
8 A' 1054 1009 2.23      
9 A' 565 541 11.15      
10 A" 1050 1005 0.65      
11 A" 651 624 14.44      
12 A" 146i 140i 209.42      

Unscaled Zero Point Vibrational Energy (zpe) 9799.7 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9385.2 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/cc-pVDZ
ABC
2.43545 0.37582 0.32558

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 1.203 0.237 0.000
N3 -0.941 -0.566 0.000
H4 -0.467 1.434 0.000
H5 -0.640 -1.534 0.000
H6 -1.928 -0.353 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21641.36321.11602.05572.0775
O21.21642.28912.05402.55533.1859
N31.36322.28912.05541.01301.0101
H41.11602.05402.05542.97232.3083
H52.05572.55531.01302.97231.7474
H62.07753.18591.01012.30831.7474

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.063 C1 N3 H6 121.468
O2 C1 N3 124.996 O2 C1 H4 123.384
N3 C1 H4 111.620 H5 N3 H6 119.469
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.181      
2 O -0.263      
3 N -0.127      
4 H -0.009      
5 H 0.111      
6 H 0.106      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.656 -0.771 0.000 3.737
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.735 -0.009 0.000
y -0.009 -14.866 0.000
z 0.000 0.000 -18.382
Traceless
 xyz
x -1.111 -0.009 0.000
y -0.009 3.193 0.000
z 0.000 0.000 -2.081
Polar
3z2-r2-4.162
x2-y2-2.869
xy-0.009
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.189 0.250 0.000
y 0.250 3.396 0.000
z 0.000 0.000 1.569


<r2> (average value of r2) Å2
<r2> 41.011
(<r2>)1/2 6.404

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B2PLYP/cc-pVDZ
 hartrees
Energy at 0K-169.741888
Energy at 298.15K-169.745571
HF Energy-169.580863
Nuclear repulsion energy70.911937
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/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 3735 3577 38.30      
2 A 3586 3434 31.56      
3 A 2963 2838 119.72      
4 A 1826 1749 341.86      
5 A 1599 1532 56.98      
6 A 1419 1359 4.29      
7 A 1281 1227 90.39      
8 A 1066 1021 3.06      
9 A 1042 998 0.69      
10 A 645 617 22.87      
11 A 565 541 10.53      
12 A 212 203 218.07      

Unscaled Zero Point Vibrational Energy (zpe) 9968.9 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9547.3 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/cc-pVDZ
ABC
2.42383 0.37573 0.32578

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.388 0.001
O2 1.200 -0.245 0.006
N3 -1.089 -0.160 -0.036
H4 0.124 1.503 0.001
H5 -1.173 -1.164 0.074
H6 -1.904 0.414 0.129

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21621.36561.11592.04842.0703
O21.21622.29072.05322.54573.1761
N31.36562.29072.05851.01391.0110
H41.11592.05322.05852.96692.3058
H52.04842.54571.01392.96691.7404
H62.07033.17611.01102.30581.7404

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.071 C1 N3 H6 120.442
O2 C1 N3 124.954 O2 C1 H4 123.325
N3 C1 H4 111.704 H5 N3 H6 118.512
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.179      
2 O -0.260      
3 N -0.128      
4 H -0.008      
5 H 0.110      
6 H 0.107      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.591 0.708 0.403 3.682
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.460 0.999 -0.740
y 0.999 -15.315 -0.070
z -0.740 -0.070 -18.343
Traceless
 xyz
x -0.631 0.999 -0.740
y 0.999 2.587 -0.070
z -0.740 -0.070 -1.956
Polar
3z2-r2-3.911
x2-y2-2.145
xy0.999
xz-0.740
yz-0.070


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.242 -0.108 -0.020
y -0.108 3.338 -0.002
z -0.020 -0.002 1.586


<r2> (average value of r2) Å2
<r2> 41.016
(<r2>)1/2 6.404