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

using model chemistry: PBE1PBE/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 PBE1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-244.924356
Energy at 298.15K-244.928804
HF Energy-244.924356
Nuclear repulsion energy123.638512
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 PBE1PBE/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' 3842 3695 94.56      
2 A' 3801 3655 72.25      
3 A' 3654 3514 59.31      
4 A' 1848 1777 565.32      
5 A' 1612 1551 144.38      
6 A' 1444 1389 130.06      
7 A' 1241 1194 193.47      
8 A' 1079 1038 27.87      
9 A' 974 936 39.32      
10 A' 585 562 35.63      
11 A' 486 467 7.05      
12 A" 789 759 22.45      
13 A" 596 573 60.32      
14 A" 497 478 59.65      
15 A" 74 71 208.82      

Unscaled Zero Point Vibrational Energy (zpe) 11260.6 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 10828.2 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 PBE1PBE/aug-cc-pVDZ
ABC
0.38745 0.36293 0.18739

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.127 0.000
O2 -0.059 1.339 0.000
N3 1.136 -0.609 0.000
O4 -1.094 -0.674 0.000
H5 2.017 -0.124 0.000
H6 1.106 -1.614 0.000
H7 -1.851 -0.075 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21351.35341.35612.03242.06201.8621
O21.21352.28482.26382.53943.17392.2827
N31.35342.28482.23141.00511.00573.0347
O41.35612.26382.23143.15942.39200.9657
H52.03242.53941.00513.15941.74633.8683
H62.06203.17391.00572.39201.74633.3334
H71.86212.28273.03470.96573.86833.3334

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 118.274 C1 N3 H6 121.165
C1 O4 H7 105.407 O2 C1 N3 125.687
O2 C1 O4 123.429 N3 C1 O4 110.884
H5 N3 H6 120.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.970      
2 O -0.522      
3 N -0.032      
4 O -0.447      
5 H -0.057      
6 H -0.053      
7 H 0.141      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.842 -2.450 0.000 2.590
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.667 -2.406 0.000
y -2.406 -26.544 0.000
z 0.000 0.000 -24.347
Traceless
 xyz
x 9.778 -2.406 0.000
y -2.406 -6.537 0.000
z 0.000 0.000 -3.241
Polar
3z2-r2-6.482
x2-y210.876
xy-2.406
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.194 -0.323 0.000
y -0.323 5.170 0.000
z 0.000 0.000 3.300


<r2> (average value of r2) Å2
<r2> 64.508
(<r2>)1/2 8.032

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBE1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-244.924356
Energy at 298.15K-244.928817
HF Energy-244.924356
Nuclear repulsion energy123.638053
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 PBE1PBE/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 3844 3697 94.49      
2 A 3800 3654 72.27      
3 A 3654 3514 59.35      
4 A 1849 1778 565.57      
5 A 1613 1551 143.97      
6 A 1444 1389 130.30      
7 A 1241 1193 193.32      
8 A 1079 1038 27.64      
9 A 974 936 39.75      
10 A 789 759 22.43      
11 A 596 573 60.60      
12 A 585 562 35.62      
13 A 497 477 59.46      
14 A 486 467 7.06      
15 A 81 78 208.74      

Unscaled Zero Point Vibrational Energy (zpe) 11264.8 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 10832.2 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 PBE1PBE/aug-cc-pVDZ
ABC
0.38740 0.36297 0.18739

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.039 0.121 0.000
O2 -0.467 1.256 0.000
N3 1.268 -0.231 -0.001
O4 -0.834 -0.978 0.000
H5 1.958 0.500 0.002
H6 1.547 -1.197 0.002
H7 -1.739 -0.639 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21351.35311.35642.03242.06181.8623
O21.21352.28482.26402.53993.17392.2827
N31.35312.28482.23131.00511.00573.0345
O41.35642.26402.23133.15942.39170.9656
H52.03242.53991.00513.15941.74613.8684
H62.06183.17391.00572.39171.74613.3330
H71.86232.28273.03450.96563.86843.3330

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 118.296 C1 N3 H6 121.168
C1 O4 H7 105.404 O2 C1 N3 125.709
O2 C1 O4 123.420 N3 C1 O4 110.871
H5 N3 H6 120.535
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.970      
2 O -0.522      
3 N -0.032      
4 O -0.447      
5 H -0.058      
6 H -0.053      
7 H 0.141      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.556 -2.072 0.009 2.591
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.285 1.222 0.017
y 1.222 -26.927 -0.005
z 0.017 -0.005 -24.346
Traceless
 xyz
x 10.351 1.222 0.017
y 1.222 -7.111 -0.005
z 0.017 -0.005 -3.240
Polar
3z2-r2-6.481
x2-y211.642
xy1.222
xz0.017
yz-0.005


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.380 -0.255 -0.000
y -0.255 4.984 0.000
z -0.000 0.000 3.300


<r2> (average value of r2) Å2
<r2> 64.509
(<r2>)1/2 8.032