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All results from a given calculation for NH2COOH (Carbamic acid)

using model chemistry: mPW1PW91/6-31G(2df,p)

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 mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-245.099022
Energy at 298.15K 
HF Energy-245.099022
Nuclear repulsion energy124.088210
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 mPW1PW91/6-31G(2df,p)
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' 3866 3691 81.62      
2 A' 3830 3657 69.09      
3 A' 3688 3520 58.46      
4 A' 1888 1803 464.32      
5 A' 1623 1550 144.51      
6 A' 1462 1396 115.11      
7 A' 1244 1188 191.95      
8 A' 1084 1034 31.46      
9 A' 981 937 31.94      
10 A' 589 562 37.46      
11 A' 487 465 6.74      
12 A" 802 766 29.10      
13 A" 602 575 58.22      
14 A" 495 472 56.51      
15 A" 189i 181i 216.14      

Unscaled Zero Point Vibrational Energy (zpe) 11225.6 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 10717.1 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 mPW1PW91/6-31G(2df,p)
ABC
0.39005 0.36552 0.18869

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.129 0.000
O2 -0.050 1.334 0.000
N3 1.128 -0.615 0.000
O4 -1.094 -0.666 0.000
H5 2.009 -0.141 0.000
H6 1.091 -1.616 0.000
H7 -1.840 -0.058 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20581.35171.35282.02692.05811.8499
O21.20582.27802.25632.53293.16292.2680
N31.35172.27802.22291.00041.00093.0202
O41.35282.25632.22293.14722.38280.9622
H52.02692.53291.00043.14721.73693.8501
H62.05813.16291.00092.38281.73693.3194
H71.84992.26803.02020.96223.85013.3194

picture of Carbamic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.254 C1 N3 H6 121.321
C1 O4 H7 104.828 O2 C1 N3 125.823
O2 C1 O4 123.626 N3 C1 O4 110.551
H5 N3 H6 120.425
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.528      
2 O -0.420      
3 N -0.597      
4 O -0.425      
5 H 0.296      
6 H 0.294      
7 H 0.324      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.760 -2.301 0.000 2.423
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.001 -2.412 0.000
y -2.412 -25.137 0.000
z 0.000 0.000 -23.243
Traceless
 xyz
x 9.189 -2.412 0.000
y -2.412 -6.015 0.000
z 0.000 0.000 -3.174
Polar
3z2-r2-6.348
x2-y210.136
xy-2.412
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.323 -0.306 0.000
y -0.306 4.146 0.000
z 0.000 0.000 2.213


<r2> (average value of r2) Å2
<r2> 63.489
(<r2>)1/2 7.968

Conformer 2 (C1)

Jump to S1C1
Energy calculated at mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-245.099085
Energy at 298.15K-245.103821
HF Energy-245.099085
Nuclear repulsion energy124.053471
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 mPW1PW91/6-31G(2df,p)
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 3867 3692 81.58      
2 A 3810 3637 62.14      
3 A 3673 3507 51.39      
4 A 1890 1804 453.29      
5 A 1627 1553 132.33      
6 A 1461 1395 118.88      
7 A 1247 1190 176.78      
8 A 1091 1041 46.61      
9 A 983 938 31.09      
10 A 801 765 34.96      
11 A 597 570 66.01      
12 A 587 560 44.46      
13 A 502 479 27.65      
14 A 474 452 21.45      
15 A 262 250 231.54      

Unscaled Zero Point Vibrational Energy (zpe) 11434.4 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 10916.4 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 mPW1PW91/6-31G(2df,p)
ABC
0.38989 0.36500 0.18873

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.123 -0.002
O2 -0.473 1.248 0.005
N3 1.268 -0.225 -0.043
O4 -0.825 -0.980 0.002
H5 1.937 0.505 0.113
H6 1.538 -1.174 0.132
H7 -1.726 -0.644 0.005

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20521.35571.35252.01792.04821.8508
O21.20522.28102.25582.52363.15072.2694
N31.35572.28102.22531.00181.00233.0238
O41.35252.25582.22533.13712.37400.9622
H52.01792.52361.00183.13711.72603.8401
H62.04823.15071.00232.37401.72603.3093
H71.85082.26943.02380.96223.84013.3093

picture of Carbamic acid state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 116.943 C1 N3 H6 119.847
C1 O4 H7 104.923 O2 C1 N3 125.829
O2 C1 O4 123.652 N3 C1 O4 110.506
H5 N3 H6 118.916
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.523      
2 O -0.416      
3 N -0.596      
4 O -0.423      
5 H 0.295      
6 H 0.293      
7 H 0.324      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.350 -1.904 0.489 2.384
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.812 1.194 0.971
y 1.194 -25.600 -0.246
z 0.971 -0.246 -23.183
Traceless
 xyz
x 9.579 1.194 0.971
y 1.194 -6.603 -0.246
z 0.971 -0.246 -2.977
Polar
3z2-r2-5.953
x2-y210.788
xy1.194
xz0.971
yz-0.246


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.487 -0.185 0.008
y -0.185 3.987 -0.001
z 0.008 -0.001 2.228


<r2> (average value of r2) Å2
<r2> 63.513
(<r2>)1/2 7.970