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

using model chemistry: HF/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 HF/Def2TZVPP
 hartrees
Energy at 0K-243.938970
Energy at 298.15K 
HF Energy-243.938970
Nuclear repulsion energy125.669484
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 HF/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' 4141 3754 139.92      
2 A' 3989 3615 86.23      
3 A' 3851 3490 70.32      
4 A' 1969 1785 725.02      
5 A' 1764 1599 141.36      
6 A' 1558 1412 189.80      
7 A' 1347 1221 209.04      
8 A' 1179 1068 56.94      
9 A' 1055 957 22.73      
10 A' 649 588 44.13      
11 A' 535 485 6.73      
12 A" 887 804 54.42      
13 A" 620 562 61.71      
14 A" 532 482 75.74      
15 A" 76i 69i 248.52      

Unscaled Zero Point Vibrational Energy (zpe) 11999.9 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 10876.7 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 HF/Def2TZVPP
ABC
0.40444 0.37036 0.19333

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.124 0.000
O2 -0.033 1.312 0.000
N3 1.115 -0.622 0.000
O4 -1.094 -0.632 0.000
H5 1.988 -0.160 0.000
H6 1.063 -1.608 0.000
H7 -1.841 -0.058 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.18771.34181.32972.00842.03261.8503
O21.18772.24892.21412.50053.11882.2679
N31.34182.24892.20870.98770.98733.0098
O41.32972.21412.20873.11772.36750.9430
H52.00842.50050.98773.11771.71793.8308
H62.03263.11880.98732.36751.71793.2926
H71.85032.26793.00980.94303.83083.2926

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 118.330 C1 N3 H6 120.795
C1 O4 H7 107.790 O2 C1 N3 125.404
O2 C1 O4 123.061 N3 C1 O4 111.535
H5 N3 H6 120.875
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.661      
2 O -0.503      
3 N -0.447      
4 O -0.396      
5 H 0.222      
6 H 0.212      
7 H 0.251      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.626 -2.609 0.000 2.683
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.346 -2.593 0.000
y -2.593 -26.457 0.000
z 0.000 0.000 -23.828
Traceless
 xyz
x 9.797 -2.593 0.000
y -2.593 -6.870 0.000
z 0.000 0.000 -2.927
Polar
3z2-r2-5.853
x2-y211.111
xy-2.593
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.009 -0.247 0.000
y -0.247 4.164 0.000
z 0.000 0.000 2.553


<r2> (average value of r2) Å2
<r2> 62.819
(<r2>)1/2 7.926

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-243.938972
Energy at 298.15K-243.943669
HF Energy-243.938972
Nuclear repulsion energy125.667232
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 HF/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 4141 3753 139.78      
2 A 3986 3613 84.74      
3 A 3849 3489 68.95      
4 A 1970 1785 721.69      
5 A 1764 1599 139.60      
6 A 1558 1412 189.46      
7 A 1348 1222 206.15      
8 A 1181 1070 59.70      
9 A 1056 957 22.63      
10 A 887 804 55.98      
11 A 649 589 45.05      
12 A 618 561 64.05      
13 A 539 488 31.44      
14 A 528 479 47.92      
15 A 117 106 251.62      

Unscaled Zero Point Vibrational Energy (zpe) 12095.0 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 10962.9 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 HF/Def2TZVPP
ABC
0.40440 0.37032 0.19334

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.039 0.118 -0.002
O2 -0.438 1.236 0.004
N3 1.254 -0.247 -0.032
O4 -0.844 -0.939 0.002
H5 1.935 0.461 0.083
H6 1.506 -1.193 0.101
H7 -1.733 -0.624 0.003

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.18741.34351.32952.00492.02891.8502
O21.18742.25012.21352.49743.11302.2675
N31.34352.25012.21010.98860.98833.0113
O41.32952.21352.21013.11322.36650.9430
H52.00492.49740.98863.11321.70853.8262
H62.02893.11300.98832.36651.70853.2906
H71.85022.26753.01130.94303.82623.2906

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 117.759 C1 N3 H6 120.166
C1 O4 H7 107.799 O2 C1 N3 125.392
O2 C1 O4 123.052 N3 C1 O4 111.549
H5 N3 H6 119.583
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.660      
2 O -0.502      
3 N -0.445      
4 O -0.396      
5 H 0.221      
6 H 0.211      
7 H 0.251      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.400 -2.270 0.212 2.675
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.943 1.262 0.421
y 1.262 -26.908 -0.118
z 0.421 -0.118 -23.817
Traceless
 xyz
x 10.419 1.262 0.421
y 1.262 -7.528 -0.118
z 0.421 -0.118 -2.892
Polar
3z2-r2-5.783
x2-y211.965
xy1.262
xz0.421
yz-0.118


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.173 -0.244 -0.001
y -0.244 4.004 0.003
z -0.001 0.003 2.555


<r2> (average value of r2) Å2
<r2> 62.819
(<r2>)1/2 7.926