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

using model chemistry: HF/6-311G**

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/6-311G**
 hartrees
Energy at 0K-243.897597
Energy at 298.15K 
HF Energy-243.897597
Nuclear repulsion energy125.542081
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/6-311G**
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' 4152 3772 137.84      
2 A' 3991 3626 87.07      
3 A' 3851 3498 70.51      
4 A' 1997 1815 720.82      
5 A' 1766 1605 162.78      
6 A' 1564 1421 189.41      
7 A' 1359 1235 229.51      
8 A' 1182 1074 51.02      
9 A' 1059 962 23.02      
10 A' 652 592 48.01      
11 A' 535 486 5.56      
12 A" 884 803 66.97      
13 A" 621 564 64.67      
14 A" 528 480 82.06      
15 A" 159i 145i 273.34      

Unscaled Zero Point Vibrational Energy (zpe) 11990.2 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 10893.1 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/6-311G**
ABC
0.40342 0.36985 0.19295

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.127 0.000
O2 -0.035 1.314 0.000
N3 1.115 -0.624 0.000
O4 -1.093 -0.634 0.000
H5 1.992 -0.165 0.000
H6 1.063 -1.613 0.000
H7 -1.841 -0.059 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.18771.34451.33162.01382.03951.8504
O21.18772.25402.21702.50993.12682.2690
N31.34452.25402.20750.99040.99023.0095
O41.33162.21702.20753.12042.36770.9439
H52.01382.50990.99043.12041.72053.8350
H62.03953.12680.99022.36771.72053.2940
H71.85042.26903.00950.94393.83503.2940

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 118.402 C1 N3 H6 120.991
C1 O4 H7 107.598 O2 C1 N3 125.665
O2 C1 O4 123.186 N3 C1 O4 111.150
H5 N3 H6 120.607
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.675      
2 O -0.503      
3 N -0.528      
4 O -0.429      
5 H 0.252      
6 H 0.248      
7 H 0.284      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.625 -2.502 0.000 2.579
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.267 -2.619 0.000
y -2.619 -26.370 0.000
z 0.000 0.000 -23.534
Traceless
 xyz
x 9.685 -2.619 0.000
y -2.619 -6.970 0.000
z 0.000 0.000 -2.716
Polar
3z2-r2-5.431
x2-y211.103
xy-2.619
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.573 -0.262 0.000
y -0.262 3.689 0.000
z 0.000 0.000 1.935


<r2> (average value of r2) Å2
<r2> 62.814
(<r2>)1/2 7.926

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-243.897622
Energy at 298.15K-243.902481
HF Energy-243.897622
Nuclear repulsion energy125.525285
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/6-311G**
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 4151 3772 137.83      
2 A 3979 3615 80.21      
3 A 3843 3492 65.80      
4 A 1999 1816 709.56      
5 A 1770 1608 155.43      
6 A 1564 1420 190.14      
7 A 1361 1236 217.71      
8 A 1189 1080 61.65      
9 A 1059 962 22.59      
10 A 884 804 73.57      
11 A 652 593 50.61      
12 A 614 558 74.00      
13 A 541 492 32.60      
14 A 520 472 43.67      
15 A 219 199 281.37      

Unscaled Zero Point Vibrational Energy (zpe) 12172.5 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 11058.7 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/6-311G**
ABC
0.40342 0.36948 0.19299

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.120 -0.002
O2 -0.454 1.234 0.004
N3 1.258 -0.235 -0.032
O4 -0.832 -0.950 0.002
H5 1.933 0.481 0.086
H6 1.518 -1.181 0.102
H7 -1.725 -0.646 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.18741.34681.33132.00852.03401.8504
O21.18742.25552.21662.50393.11962.2691
N31.34682.25552.20920.99110.99103.0116
O41.33132.21662.20923.11462.36390.9439
H52.00852.50390.99113.11461.71343.8287
H62.03403.11960.99102.36391.71343.2892
H71.85042.26913.01160.94393.82873.2892

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 117.630 C1 N3 H6 120.165
C1 O4 H7 107.622 O2 C1 N3 125.637
O2 C1 O4 123.198 N3 C1 O4 111.159
H5 N3 H6 119.646
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.670      
2 O -0.501      
3 N -0.520      
4 O -0.427      
5 H 0.249      
6 H 0.245      
7 H 0.284      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.330 -2.144 0.424 2.559
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.960 1.318 0.828
y 1.318 -26.846 -0.227
z 0.828 -0.227 -23.497
Traceless
 xyz
x 10.211 1.318 0.828
y 1.318 -7.617 -0.227
z 0.828 -0.227 -2.594
Polar
3z2-r2-5.189
x2-y211.885
xy1.318
xz0.828
yz-0.227


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.743 -0.238 0.008
y -0.238 3.535 0.000
z 0.008 0.000 1.944


<r2> (average value of r2) Å2
<r2> 62.828
(<r2>)1/2 7.926