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

using model chemistry: PBEPBE/Def2TZVPP

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 PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-244.991577
Energy at 298.15K 
HF Energy-244.991577
Nuclear repulsion energy122.767893
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/Def2TZVPP
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' 3689 3645 72.30      
2 A' 3685 3641 55.97      
3 A' 3549 3506 45.26      
4 A' 1778 1756 475.58      
5 A' 1558 1539 109.23      
6 A' 1382 1365 115.41      
7 A' 1188 1173 184.69      
8 A' 1040 1027 36.62      
9 A' 917 906 54.79      
10 A' 562 555 28.64      
11 A' 471 465 7.23      
12 A" 751 742 15.01      
13 A" 579 572 54.10      
14 A" 465 459 59.67      
15 A" 164i 162i 195.84      

Unscaled Zero Point Vibrational Energy (zpe) 10724.1 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 10594.4 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 PBEPBE/Def2TZVPP
ABC
0.38005 0.35937 0.18471

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.131 0.000
O2 -0.017 1.348 0.000
N3 1.123 -0.644 0.000
O4 -1.117 -0.650 0.000
H5 2.019 -0.180 0.000
H6 1.065 -1.652 0.000
H7 -1.872 -0.040 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21711.36471.36282.04252.07671.8800
O21.21712.29532.28032.54553.18912.3167
N31.36472.29532.24041.00841.00973.0558
O41.36282.28032.24043.17072.40100.9706
H52.04252.54551.00843.17071.75403.8934
H62.07673.18911.00972.40101.75403.3503
H71.88002.31673.05580.97063.89343.3503

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 118.008 C1 N3 H6 121.275
C1 O4 H7 106.132 O2 C1 N3 125.414
O2 C1 O4 124.135 N3 C1 O4 110.451
H5 N3 H6 120.717
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.287      
2 O -0.329      
3 N -0.298      
4 O -0.274      
5 H 0.200      
6 H 0.191      
7 H 0.223      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.924 -2.340 0.000 2.516
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.581 -2.282 0.000
y -2.282 -26.304 0.000
z 0.000 0.000 -24.216
Traceless
 xyz
x 9.679 -2.282 0.000
y -2.282 -6.406 0.000
z 0.000 0.000 -3.273
Polar
3z2-r2-6.547
x2-y210.723
xy-2.282
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.089 -0.323 0.000
y -0.323 4.934 0.000
z 0.000 0.000 2.830


<r2> (average value of r2) Å2
<r2> 65.125
(<r2>)1/2 8.070

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-244.991614
Energy at 298.15K-244.996191
HF Energy-244.991614
Nuclear repulsion energy122.743627
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/Def2TZVPP
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 3691 3647 68.84      
2 A 3670 3625 54.48      
3 A 3538 3495 40.49      
4 A 1779 1757 465.70      
5 A 1562 1543 101.66      
6 A 1380 1364 116.97      
7 A 1190 1175 170.38      
8 A 1045 1032 51.03      
9 A 918 907 54.10      
10 A 750 741 18.27      
11 A 572 565 60.80      
12 A 561 554 31.83      
13 A 477 471 21.41      
14 A 452 446 37.16      
15 A 231 228 210.94      

Unscaled Zero Point Vibrational Energy (zpe) 10907.7 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 10775.7 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/Def2TZVPP
ABC
0.38001 0.35892 0.18475

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.043 0.124 0.001
O2 -0.453 1.270 0.003
N3 1.272 -0.245 -0.032
O4 -0.847 -0.976 0.001
H5 1.965 0.480 0.081
H6 1.542 -1.211 0.098
H7 -1.759 -0.644 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21691.36581.36262.04002.07421.8799
O21.21692.29612.27992.54453.18452.3161
N31.36582.29612.24131.00931.01073.0568
O41.36262.27992.24133.16692.40230.9707
H52.04002.54451.00933.16691.74253.8898
H62.07423.18451.01072.40231.74253.3506
H71.87992.31613.05680.97073.88983.3506

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 117.601 C1 N3 H6 120.839
C1 O4 H7 106.132 O2 C1 N3 125.405
O2 C1 O4 124.121 N3 C1 O4 110.460
H5 N3 H6 119.225
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.285      
2 O -0.327      
3 N -0.295      
4 O -0.273      
5 H 0.198      
6 H 0.189      
7 H 0.223      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.465 -1.955 0.418 2.478
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.385 1.039 0.859
y 1.039 -26.706 -0.225
z 0.859 -0.225 -24.167
Traceless
 xyz
x 10.051 1.039 0.859
y 1.039 -6.930 -0.225
z 0.859 -0.225 -3.121
Polar
3z2-r2-6.242
x2-y211.321
xy1.039
xz0.859
yz-0.225


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.260 -0.223 0.000
y -0.223 4.785 0.005
z 0.000 0.005 2.844


<r2> (average value of r2) Å2
<r2> 65.140
(<r2>)1/2 8.071