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

using model chemistry: B3LYP/aug-cc-pVTZ

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 B3LYP/aug-cc-pVTZ
 hartrees
Energy at 0K-245.250648
Energy at 298.15K-245.255007
HF Energy-245.250648
Nuclear repulsion energy123.578250
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 B3LYP/aug-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' 3787 3664 90.54      
2 A' 3753 3631 68.41      
3 A' 3620 3502 55.62      
4 A' 1811 1752 568.09      
5 A' 1617 1564 104.78      
6 A' 1418 1372 138.83      
7 A' 1225 1186 195.52      
8 A' 1075 1040 51.51      
9 A' 949 918 50.45      
10 A' 585 566 31.06      
11 A' 490 474 7.18      
12 A" 783 758 22.98      
13 A" 584 565 50.66      
14 A" 478 463 70.18      
15 A" 42 40 204.37      

Unscaled Zero Point Vibrational Energy (zpe) 11108.0 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 10747.0 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 B3LYP/aug-cc-pVTZ
ABC
0.38689 0.36225 0.18708

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.130 0.000
O2 -0.076 1.337 0.000
N3 1.146 -0.592 0.000
O4 -1.087 -0.691 0.000
H5 2.019 -0.101 0.000
H6 1.130 -1.594 0.000
H7 -1.860 -0.111 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20961.35411.36232.03212.06141.8750
O21.20962.28352.26592.54113.16982.2970
N31.35412.28352.23531.00201.00263.0435
O41.36232.26592.23533.16192.39410.9657
H52.03212.54111.00203.16191.73843.8785
H62.06143.16981.00262.39411.73843.3371
H71.87502.29703.04350.96573.87853.3371

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 118.426 C1 N3 H6 121.296
C1 O4 H7 106.046 O2 C1 N3 125.828
O2 C1 O4 123.428 N3 C1 O4 110.744
H5 N3 H6 120.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.528      
2 O -0.520      
3 N -0.113      
4 O -0.271      
5 H 0.098      
6 H 0.090      
7 H 0.189      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.882 -2.400 0.000 2.557
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.822 -2.256 0.000
y -2.256 -26.812 0.000
z 0.000 0.000 -24.363
Traceless
 xyz
x 9.765 -2.256 0.000
y -2.256 -6.720 0.000
z 0.000 0.000 -3.045
Polar
3z2-r2-6.091
x2-y210.990
xy-2.256
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.374 -0.317 0.000
y -0.317 5.273 0.000
z 0.000 0.000 3.395


<r2> (average value of r2) Å2
<r2> 64.691
(<r2>)1/2 8.043

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/aug-cc-pVTZ
 hartrees
Energy at 0K-245.250649
Energy at 298.15K-245.255034
HF Energy-245.250649
Nuclear repulsion energy123.575835
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 B3LYP/aug-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 3789 3666 90.67      
2 A 3753 3631 68.40      
3 A 3620 3503 55.58      
4 A 1811 1752 568.13      
5 A 1617 1565 104.70      
6 A 1418 1372 138.80      
7 A 1225 1186 195.69      
8 A 1076 1041 51.65      
9 A 948 917 50.55      
10 A 783 758 23.28      
11 A 587 568 54.78      
12 A 585 566 30.98      
13 A 490 474 7.17      
14 A 483 468 65.50      
15 A 52 50 204.77      

Unscaled Zero Point Vibrational Energy (zpe) 11119.0 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 10757.6 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 B3LYP/aug-cc-pVTZ
ABC
0.38686 0.36224 0.18707

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.036 0.125 -0.000
O2 0.445 1.263 0.000
N3 -1.265 -0.250 -0.000
O4 0.853 -0.966 0.000
H5 -1.968 0.464 0.001
H6 -1.528 -1.218 0.001
H7 1.756 -0.624 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20941.35421.36252.03222.06131.8757
O21.20942.28342.26602.54113.16962.2980
N31.35422.28342.23541.00201.00263.0439
O41.36252.26602.23543.16212.39400.9656
H52.03222.54111.00203.16211.73853.8791
H62.06133.16961.00262.39401.73853.3371
H71.87572.29803.04390.96563.87913.3371

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 118.430 C1 N3 H6 121.286
C1 O4 H7 106.096 O2 C1 N3 125.826
O2 C1 O4 123.432 N3 C1 O4 110.742
H5 N3 H6 120.284
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.528      
2 O -0.520      
3 N -0.113      
4 O -0.271      
5 H 0.098      
6 H 0.090      
7 H 0.189      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.513 -2.060 0.004 2.556
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.465 -1.029 -0.009
y -1.029 -27.167 -0.002
z -0.009 -0.002 -24.363
Traceless
 xyz
x 10.300 -1.029 -0.009
y -1.029 -7.253 -0.002
z -0.009 -0.002 -3.047
Polar
3z2-r2-6.094
x2-y211.702
xy-1.029
xz-0.009
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.535 0.241 0.000
y 0.241 5.111 0.000
z 0.000 0.000 3.396


<r2> (average value of r2) Å2
<r2> 64.694
(<r2>)1/2 8.043