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

using model chemistry: B2PLYP/aug-cc-pVTZ

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 B2PLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-245.084166
Energy at 298.15K 
HF Energy-244.806514
Nuclear repulsion energy123.589189
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/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' 3797 3649 95.75      
2 A' 3779 3632 72.88      
3 A' 3641 3499 60.42      
4 A' 1812 1742 553.73      
5 A' 1625 1561 103.90      
6 A' 1426 1371 142.92      
7 A' 1231 1183 192.96      
8 A' 1080 1038 49.16      
9 A' 953 916 48.66      
10 A' 585 563 31.52      
11 A' 490 471 6.57      
12 A" 784 754 20.93      
13 A" 590 567 54.40      
14 A" 483 464 65.82      
15 A" 145i 140i 208.16      

Unscaled Zero Point Vibrational Energy (zpe) 11065.8 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 10634.3 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/aug-cc-pVTZ
ABC
0.38629 0.36292 0.18712

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.130 0.000
O2 -0.073 1.339 0.000
N3 1.143 -0.596 0.000
O4 -1.088 -0.689 0.000
H5 2.017 -0.107 0.000
H6 1.121 -1.597 0.000
H7 -1.855 -0.103 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21161.35391.36112.03042.05861.8692
O21.21162.28532.26742.54113.16952.2918
N31.35392.28532.23281.00091.00133.0382
O41.36112.26742.23283.15832.38820.9654
H52.03042.54111.00093.15831.73843.8713
H62.05863.16951.00132.38821.73843.3300
H71.86922.29183.03820.96543.87133.3300

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 118.365 C1 N3 H6 121.137
C1 O4 H7 105.657 O2 C1 N3 125.853
O2 C1 O4 123.502 N3 C1 O4 110.646
H5 N3 H6 120.499
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.475      
2 O -0.513      
3 N -0.163      
4 O -0.275      
5 H 0.139      
6 H 0.122      
7 H 0.216      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.862 -2.369 0.000 2.521
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.916 -2.287 0.000
y -2.287 -26.770 0.000
z 0.000 0.000 -24.472
Traceless
 xyz
x 9.705 -2.287 0.000
y -2.287 -6.577 0.000
z 0.000 0.000 -3.129
Polar
3z2-r2-6.257
x2-y210.855
xy-2.287
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.336 -0.321 0.000
y -0.321 5.289 0.000
z 0.000 0.000 3.396


<r2> (average value of r2) Å2
<r2> 64.695
(<r2>)1/2 8.043

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-245.084187
Energy at 298.15K-245.088828
HF Energy-244.806489
Nuclear repulsion energy123.571030
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/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 3797 3649 95.29      
2 A 3768 3621 69.44      
3 A 3633 3492 55.75      
4 A 1812 1742 544.27      
5 A 1627 1564 99.48      
6 A 1426 1371 143.48      
7 A 1233 1185 181.11      
8 A 1085 1043 61.50      
9 A 954 917 47.44      
10 A 784 753 24.10      
11 A 590 567 53.34      
12 A 582 560 44.61      
13 A 497 477 24.03      
14 A 476 457 37.17      
15 A 202 194 217.03      

Unscaled Zero Point Vibrational Energy (zpe) 11233.5 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 10795.4 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 B2PLYP/aug-cc-pVTZ
ABC
0.38626 0.36259 0.18715

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.038 0.124 -0.001
O2 -0.456 1.261 0.004
N3 1.268 -0.242 -0.033
O4 -0.843 -0.973 0.002
H5 1.954 0.479 0.087
H6 1.528 -1.200 0.099
H7 -1.747 -0.634 0.003

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21131.35641.36062.02502.05301.8698
O21.21132.28692.26692.53493.16252.2931
N31.35642.28692.23431.00171.00213.0407
O41.36062.26692.23433.15222.38360.9654
H52.02502.53491.00173.15221.73223.8655
H62.05303.16251.00212.38361.73223.3248
H71.86982.29313.04070.96543.86553.3248

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 117.562 C1 N3 H6 120.285
C1 O4 H7 105.747 O2 C1 N3 125.817
O2 C1 O4 123.530 N3 C1 O4 110.644
H5 N3 H6 119.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.469      
2 O -0.514      
3 N -0.167      
4 O -0.276      
5 H 0.146      
6 H 0.126      
7 H 0.217      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.446 -2.001 0.368 2.496
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.687 1.124 0.751
y 1.124 -27.144 -0.196
z 0.751 -0.196 -24.432
Traceless
 xyz
x 10.101 1.124 0.751
y 1.124 -7.085 -0.196
z 0.751 -0.196 -3.016
Polar
3z2-r2-6.032
x2-y211.457
xy1.124
xz0.751
yz-0.196


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.505 -0.251 -0.019
y -0.251 5.116 0.009
z -0.019 0.009 3.397


<r2> (average value of r2) Å2
<r2> 64.704
(<r2>)1/2 8.044