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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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 PBEPBEultrafine/cc-pVDZ
 hartrees
Energy at 0K-244.893369
Energy at 298.15K 
HF Energy-244.893369
Nuclear repulsion energy122.338695
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 PBEPBEultrafine/cc-pVDZ
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' 3679 3657 58.40      
2 A' 3640 3618 57.49      
3 A' 3529 3509 40.74      
4 A' 1811 1801 410.59      
5 A' 1530 1522 144.91      
6 A' 1390 1382 84.98      
7 A' 1192 1185 182.98      
8 A' 1032 1026 25.46      
9 A' 925 920 44.83      
10 A' 560 556 31.56      
11 A' 467 464 6.40      
12 A" 749 744 18.14      
13 A" 585 581 55.59      
14 A" 467 464 52.35      
15 A" 275i 273i 193.97      

Unscaled Zero Point Vibrational Energy (zpe) 10640.3 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 10578.5 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 PBEPBEultrafine/cc-pVDZ
ABC
0.37728 0.35745 0.18355

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.132 0.000
O2 -0.064 1.355 0.000
N3 1.146 -0.611 0.000
O4 -1.101 -0.693 0.000
H5 2.035 -0.119 0.000
H6 1.120 -1.628 0.000
H7 -1.854 -0.063 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22461.36591.37582.05062.08571.8640
O21.22462.30852.29502.56503.20892.2829
N31.36592.30852.24931.01591.01703.0498
O41.37582.29502.24933.18872.41040.9811
H52.05062.56501.01593.18871.76433.8894
H62.08573.20891.01702.41041.76433.3605
H71.86402.28293.04980.98113.88943.3605

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 118.103 C1 N3 H6 121.467
C1 O4 H7 103.254 O2 C1 N3 125.946
O2 C1 O4 123.803 N3 C1 O4 110.250
H5 N3 H6 120.430
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.161      
2 O -0.264      
3 N -0.091      
4 O -0.182      
5 H 0.112      
6 H 0.107      
7 H 0.157      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.872 -2.228 0.000 2.393
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.259 -2.405 0.000
y -2.405 -25.215 0.000
z 0.000 0.000 -23.388
Traceless
 xyz
x 9.042 -2.405 0.000
y -2.405 -5.892 0.000
z 0.000 0.000 -3.151
Polar
3z2-r2-6.302
x2-y29.956
xy-2.405
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.513 -0.341 0.000
y -0.341 4.175 0.000
z 0.000 0.000 1.837


<r2> (average value of r2) Å2
<r2> 64.969
(<r2>)1/2 8.060

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBEultrafine/cc-pVDZ
 hartrees
Energy at 0K-244.893682
Energy at 298.15K-244.898441
HF Energy-244.893682
Nuclear repulsion energy122.267298
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 PBEPBEultrafine/cc-pVDZ
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 3638 3617 60.41      
2 A 3632 3611 41.33      
3 A 3498 3478 28.68      
4 A 1812 1801 389.95      
5 A 1541 1532 112.84      
6 A 1391 1383 100.52      
7 A 1197 1190 149.10      
8 A 1049 1043 63.45      
9 A 930 924 40.86      
10 A 747 742 29.06      
11 A 573 570 72.69      
12 A 559 555 39.61      
13 A 484 481 14.55      
14 A 441 439 17.00      
15 A 381 379 226.51      

Unscaled Zero Point Vibrational Energy (zpe) 10935.4 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 10872.0 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 PBEPBEultrafine/cc-pVDZ
ABC
0.37728 0.35606 0.18367

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.125 -0.002
O2 -0.482 1.266 0.008
N3 1.286 -0.226 -0.066
O4 -0.831 -1.000 0.003
H5 1.943 0.516 0.174
H6 1.547 -1.175 0.204
H7 -1.743 -0.640 0.006

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22331.37461.37482.03012.06251.8661
O21.22332.31502.29292.54433.18022.2851
N31.37462.31502.25551.01911.02033.0587
O41.37482.29292.25553.16592.39250.9812
H52.03012.54431.01913.16591.73673.8670
H62.06253.18021.02032.39251.73673.3392
H71.86612.28513.05870.98123.86703.3392

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 115.197 C1 N3 H6 118.141
C1 O4 H7 103.494 O2 C1 N3 125.926
O2 C1 O4 123.797 N3 C1 O4 110.240
H5 N3 H6 116.762
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.156      
2 O -0.259      
3 N -0.098      
4 O -0.178      
5 H 0.113      
6 H 0.109      
7 H 0.157      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.297 -1.773 0.703 2.306
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.307 1.126 1.390
y 1.126 -25.752 -0.339
z 1.390 -0.339 -23.264
Traceless
 xyz
x 9.201 1.126 1.390
y 1.126 -6.466 -0.339
z 1.390 -0.339 -2.735
Polar
3z2-r2-5.470
x2-y210.445
xy1.126
xz1.390
yz-0.339


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.682 -0.162 0.038
y -0.162 4.021 -0.009
z 0.038 -0.009 1.890


<r2> (average value of r2) Å2
<r2> 65.013
(<r2>)1/2 8.063