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

using model chemistry: PBEPBE/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 PBEPBE/6-311G**
 hartrees
Energy at 0K-244.951797
Energy at 298.15K 
HF Energy-244.951797
Nuclear repulsion energy122.657748
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/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' 3701 3667 62.47      
2 A' 3691 3657 56.55      
3 A' 3554 3522 43.69      
4 A' 1803 1787 448.71      
5 A' 1565 1551 124.11      
6 A' 1389 1376 107.23      
7 A' 1196 1185 200.11      
8 A' 1041 1032 34.95      
9 A' 920 911 51.41      
10 A' 566 561 31.55      
11 A' 471 467 6.40      
12 A" 750 744 19.60      
13 A" 582 577 55.30      
14 A" 458 453 64.02      
15 A" 190i 189i 220.55      

Unscaled Zero Point Vibrational Energy (zpe) 10747.8 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 10650.0 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 PBEPBE/6-311G**
ABC
0.37928 0.35877 0.18437

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.133 0.000
O2 -0.074 1.350 0.000
N3 1.149 -0.600 0.000
O4 -1.094 -0.699 0.000
H5 2.031 -0.106 0.000
H6 1.130 -1.612 0.000
H7 -1.855 -0.090 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21911.36341.37482.04502.07881.8684
O21.21912.30242.28862.56003.19722.2898
N31.36342.30242.24601.01051.01163.0474
O41.37482.28862.24603.18102.40460.9744
H52.04502.56001.01053.18101.75433.8860
H62.07883.19721.01162.40461.75433.3507
H71.86842.28983.04740.97443.88603.3507

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 118.199 C1 N3 H6 121.451
C1 O4 H7 104.074 O2 C1 N3 126.043
O2 C1 O4 123.739 N3 C1 O4 110.218
H5 N3 H6 120.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.401      
2 O -0.354      
3 N -0.445      
4 O -0.332      
5 H 0.240      
6 H 0.236      
7 H 0.253      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.892 -2.220 0.000 2.393
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.354 -2.367 0.000
y -2.367 -25.828 0.000
z 0.000 0.000 -23.788
Traceless
 xyz
x 9.454 -2.367 0.000
y -2.367 -6.257 0.000
z 0.000 0.000 -3.197
Polar
3z2-r2-6.394
x2-y210.474
xy-2.367
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.606 -0.336 0.000
y -0.336 4.315 0.000
z 0.000 0.000 2.091


<r2> (average value of r2) Å2
<r2> 64.974
(<r2>)1/2 8.061

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/6-311G**
 hartrees
Energy at 0K-244.951868
Energy at 298.15K-244.956508
HF Energy-244.951868
Nuclear repulsion energy122.627406
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/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 3701 3668 61.75      
2 A 3669 3636 49.17      
3 A 3539 3506 37.22      
4 A 1804 1787 436.53      
5 A 1569 1555 114.09      
6 A 1388 1375 109.51      
7 A 1199 1188 179.69      
8 A 1049 1039 55.52      
9 A 922 914 50.31      
10 A 749 743 26.09      
11 A 576 571 65.46      
12 A 565 560 36.21      
13 A 479 474 19.99      
14 A 448 444 35.17      
15 A 269 267 238.22      

Unscaled Zero Point Vibrational Energy (zpe) 10962.5 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 10862.8 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/6-311G**
ABC
0.37916 0.35826 0.18444

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.127 -0.001
O2 -0.472 1.267 0.005
N3 1.279 -0.233 -0.046
O4 -0.837 -0.992 0.002
H5 1.956 0.500 0.120
H6 1.545 -1.193 0.140
H7 -1.745 -0.639 0.005

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21841.36761.37432.03432.06711.8695
O21.21842.30552.28792.54873.18312.2916
N31.36762.30552.24861.01191.01313.0516
O41.37432.28792.24863.16932.39450.9743
H52.03432.54871.01193.16931.74233.8745
H62.06713.18311.01312.39451.74233.3391
H71.86952.29163.05160.97433.87453.3391

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 116.703 C1 N3 H6 119.776
C1 O4 H7 104.204 O2 C1 N3 126.030
O2 C1 O4 123.764 N3 C1 O4 110.186
H5 N3 H6 118.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.391      
2 O -0.351      
3 N -0.434      
4 O -0.329      
5 H 0.236      
6 H 0.233      
7 H 0.253      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.394 -1.818 0.527 2.351
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.197 1.086 1.051
y 1.086 -26.287 -0.269
z 1.051 -0.269 -23.724
Traceless
 xyz
x 9.808 1.086 1.051
y 1.086 -6.827 -0.269
z 1.051 -0.269 -2.981
Polar
3z2-r2-5.963
x2-y211.090
xy1.086
xz1.051
yz-0.269


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.771 -0.184 0.012
y -0.184 4.176 -0.001
z 0.012 -0.001 2.115


<r2> (average value of r2) Å2
<r2> 64.992
(<r2>)1/2 8.062