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

using model chemistry: PBE1PBE/6-31G*

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 PBE1PBE/6-31G*
 hartrees
Energy at 0K-244.870204
Energy at 298.15K 
HF Energy-244.870204
Nuclear repulsion energy123.693479
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 PBE1PBE/6-31G*
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' 3808 3619 74.22      
2 A' 3803 3614 77.31      
3 A' 3674 3492 61.02      
4 A' 1904 1809 493.57      
5 A' 1648 1566 159.87      
6 A' 1479 1405 129.35      
7 A' 1258 1195 206.99      
8 A' 1095 1041 30.19      
9 A' 988 939 31.53      
10 A' 589 559 39.24      
11 A' 488 464 7.36      
12 A" 788 749 40.03      
13 A" 607 577 70.34      
14 A" 495 470 65.94      
15 A" 202i 192i 285.36      

Unscaled Zero Point Vibrational Energy (zpe) 11211.1 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 10653.9 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 PBE1PBE/6-31G*
ABC
0.38756 0.36364 0.18761

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.128 0.000
O2 -0.057 1.339 0.000
N3 1.133 -0.612 0.000
O4 -1.093 -0.673 0.000
H5 2.016 -0.133 0.000
H6 1.103 -1.617 0.000
H7 -1.847 -0.063 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21241.35311.35552.03292.06461.8566
O21.21242.28522.26352.54253.17572.2739
N31.35312.28522.22711.00471.00563.0297
O41.35552.26352.22713.15602.39090.9692
H52.03292.54251.00473.15601.74233.8634
H62.06463.17571.00562.39091.74233.3341
H71.85662.27393.02970.96923.86343.3341

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 118.375 C1 N3 H6 121.466
C1 O4 H7 104.783 O2 C1 N3 125.845
O2 C1 O4 123.542 N3 C1 O4 110.614
H5 N3 H6 120.160
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.725      
2 O -0.506      
3 N -0.798      
4 O -0.606      
5 H 0.376      
6 H 0.374      
7 H 0.435      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.781 -2.294 0.000 2.423
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.839 -2.532 0.000
y -2.532 -25.480 0.000
z 0.000 0.000 -23.544
Traceless
 xyz
x 9.673 -2.532 0.000
y -2.532 -6.289 0.000
z 0.000 0.000 -3.384
Polar
3z2-r2-6.768
x2-y210.641
xy-2.532
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.025 -0.321 0.000
y -0.321 3.954 0.000
z 0.000 0.000 1.692


<r2> (average value of r2) Å2
<r2> 63.888
(<r2>)1/2 7.993

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBE1PBE/6-31G*
 hartrees
Energy at 0K-244.870280
Energy at 298.15K-244.875025
HF Energy-244.870280
Nuclear repulsion energy123.666867
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 PBE1PBE/6-31G*
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 3805 3616 81.86      
2 A 3789 3600 61.65      
3 A 3660 3478 53.11      
4 A 1905 1810 480.57      
5 A 1654 1572 145.36      
6 A 1478 1405 134.44      
7 A 1260 1198 189.07      
8 A 1104 1049 47.83      
9 A 990 941 30.91      
10 A 788 748 48.88      
11 A 600 570 82.54      
12 A 587 558 44.11      
13 A 504 479 31.52      
14 A 473 450 25.07      
15 A 282 268 294.40      

Unscaled Zero Point Vibrational Energy (zpe) 11438.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 10870.1 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 PBE1PBE/6-31G*
ABC
0.38739 0.36321 0.18769

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.122 -0.002
O2 -0.481 1.250 0.005
N3 1.272 -0.219 -0.044
O4 -0.821 -0.987 0.002
H5 1.939 0.516 0.116
H6 1.550 -1.170 0.136
H7 -1.730 -0.651 0.003

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21181.35711.35512.02262.05361.8573
O21.21182.28812.26302.53173.16232.2751
N31.35712.28812.22941.00591.00673.0331
O41.35512.26302.22943.14472.38130.9691
H52.02262.53171.00593.14471.73063.8520
H62.05363.16231.00672.38131.73063.3231
H71.85732.27513.03310.96913.85203.3231

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 116.959 C1 N3 H6 119.906
C1 O4 H7 104.864 O2 C1 N3 125.835
O2 C1 O4 123.577 N3 C1 O4 110.573
H5 N3 H6 118.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.716      
2 O -0.502      
3 N -0.790      
4 O -0.604      
5 H 0.374      
6 H 0.371      
7 H 0.435      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.356 -1.885 0.580 2.394
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.666 1.266 1.136
y 1.266 -25.974 -0.271
z 1.136 -0.271 -23.479
Traceless
 xyz
x 10.061 1.266 1.136
y 1.266 -6.902 -0.271
z 1.136 -0.271 -3.159
Polar
3z2-r2-6.318
x2-y211.308
xy1.266
xz1.136
yz-0.271


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.212 -0.228 0.005
y -0.228 3.783 -0.000
z 0.005 -0.000 1.717


<r2> (average value of r2) Å2
<r2> 63.910
(<r2>)1/2 7.994