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

using model chemistry: PBEPBE/aug-cc-pVDZ

19 10 17 12 22

States and conformations

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

Conformer 1 (CS)

Jump to S1C2
Energy calculated at PBEPBE/aug-cc-pVDZ
 hartrees
Energy at 0K-244.925745
Energy at 298.15K 
HF Energy-244.925745
Nuclear repulsion energy122.253069
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 PBEPBE/aug-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' 3680 3658 64.63      
2 A' 3674 3651 65.52      
3 A' 3536 3514 45.08      
4 A' 1767 1757 498.49      
5 A' 1553 1544 110.40      
6 A' 1375 1366 116.93      
7 A' 1190 1183 184.88      
8 A' 1034 1028 29.45      
9 A' 914 909 54.51      
10 A' 555 552 28.64      
11 A' 466 464 7.12      
12 A" 742 738 13.05      
13 A" 581 577 56.79      
14 A" 474 471 57.59      
15 A" 37i 36i 192.30      

Unscaled Zero Point Vibrational Energy (zpe) 10752.5 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 10686.9 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 PBEPBE/aug-cc-pVDZ
ABC
0.37650 0.35680 0.18319

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.130 0.000
O2 -0.077 1.355 0.000
N3 1.154 -0.598 0.000
O4 -1.097 -0.703 0.000
H5 2.036 -0.100 0.000
H6 1.139 -1.613 0.000
H7 -1.864 -0.098 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22701.36461.37772.04912.08201.8784
O21.22702.30852.29732.56523.20692.3039
N31.36462.30852.25301.01341.01453.0593
O41.37772.29732.25303.19052.41330.9775
H52.04912.56521.01343.19051.75903.9005
H62.08203.20691.01452.41331.75903.3633
H71.87842.30393.05930.97753.90053.3633

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 118.266 C1 N3 H6 121.421
C1 O4 H7 104.504 O2 C1 N3 125.853
O2 C1 O4 123.664 N3 C1 O4 110.483
H5 N3 H6 120.313
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.846      
2 O -0.472      
3 N 0.054      
4 O -0.398      
5 H -0.084      
6 H -0.078      
7 H 0.132      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.945 -2.367 0.000 2.549
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.962 -2.289 0.000
y -2.289 -26.773 0.000
z 0.000 0.000 -24.637
Traceless
 xyz
x 9.743 -2.289 0.000
y -2.289 -6.474 0.000
z 0.000 0.000 -3.269
Polar
3z2-r2-6.539
x2-y210.811
xy-2.289
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.727 -0.342 0.000
y -0.342 5.572 0.000
z 0.000 0.000 3.521


<r2> (average value of r2) Å2
<r2> 65.807
(<r2>)1/2 8.112

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/aug-cc-pVDZ
 hartrees
Energy at 0K-244.925745
Energy at 298.15K-244.930044
HF Energy-244.925745
Nuclear repulsion energy122.246271
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 PBEPBE/aug-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 3679 3656 70.47      
2 A 3676 3654 59.55      
3 A 3534 3513 44.55      
4 A 1768 1757 497.92      
5 A 1553 1544 109.74      
6 A 1374 1365 117.17      
7 A 1190 1182 183.65      
8 A 1035 1029 30.59      
9 A 914 908 54.79      
10 A 742 738 13.19      
11 A 580 576 58.39      
12 A 555 552 28.67      
13 A 474 471 49.86      
14 A 465 462 13.55      
15 A 53 53 193.30      

Unscaled Zero Point Vibrational Energy (zpe) 10795.7 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 10729.8 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 PBEPBE/aug-cc-pVDZ
ABC
0.37648 0.35671 0.18318

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.038 0.125 -0.000
O2 -0.465 1.275 0.001
N3 1.278 -0.239 -0.011
O4 -0.847 -0.990 0.001
H5 1.977 0.493 0.030
H6 1.555 -1.214 0.033
H7 -1.757 -0.634 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22681.36491.37802.04862.08111.8793
O21.22682.30862.29732.56483.20582.3050
N31.36492.30862.25341.01351.01463.0602
O41.37802.29732.25343.19022.41250.9774
H52.04862.56481.01353.19021.75843.9007
H62.08113.20581.01462.41251.75843.3626
H71.87932.30503.06020.97743.90073.3626

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 118.188 C1 N3 H6 121.299
C1 O4 H7 104.568 O2 C1 N3 125.860
O2 C1 O4 123.656 N3 C1 O4 110.482
H5 N3 H6 120.230
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.846      
2 O -0.472      
3 N 0.051      
4 O -0.398      
5 H -0.083      
6 H -0.077      
7 H 0.132      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.583 -1.990 0.121 2.545
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.611 1.092 0.253
y 1.092 -27.136 -0.063
z 0.253 -0.063 -24.632
Traceless
 xyz
x 10.273 1.092 0.253
y 1.092 -7.015 -0.063
z 0.253 -0.063 -3.258
Polar
3z2-r2-6.517
x2-y211.526
xy1.092
xz0.253
yz-0.063


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.902 -0.241 -0.006
y -0.241 5.401 0.002
z -0.006 0.002 3.522


<r2> (average value of r2) Å2
<r2> 65.813
(<r2>)1/2 8.113