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

using model chemistry: B3LYP/CEP-121G

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 B3LYP/CEP-121G
 hartrees
Energy at 0K-49.270331
Energy at 298.15K-49.275205
HF Energy-49.270331
Nuclear repulsion energy67.585186
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 B3LYP/CEP-121G
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' 3757 3661 44.83      
2 A' 3675 3581 47.66      
3 A' 3597 3506 49.10      
4 A' 1716 1672 516.37      
5 A' 1635 1593 74.12      
6 A' 1406 1370 169.42      
7 A' 1189 1159 165.25      
8 A' 1073 1046 71.66      
9 A' 899 876 65.16      
10 A' 539 525 32.65      
11 A' 464 452 10.96      
12 A" 719 701 70.69      
13 A" 576 562 106.94      
14 A" 520 507 324.70      
15 A" 466 454 80.13      

Unscaled Zero Point Vibrational Energy (zpe) 11115.4 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 10831.9 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 B3LYP/CEP-121G
ABC
0.36169 0.34834 0.17745

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.134 0.000
O2 -0.193 1.374 0.000
N3 1.214 -0.507 0.000
O4 -1.046 -0.806 0.000
H5 2.054 0.051 0.000
H6 1.262 -1.515 0.000
H7 -1.905 -0.331 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.25431.37321.40682.05552.07611.9609
O21.25432.34862.34102.60673.23372.4164
N31.37322.34862.28051.00811.00873.1241
O41.40682.34102.28053.21662.41450.9809
H52.05552.60671.00813.21661.75473.9771
H62.07613.23371.00872.41451.75473.3804
H71.96092.41643.12410.98093.97713.3804

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 118.550 C1 N3 H6 120.523
C1 O4 H7 109.111 O2 C1 N3 126.659
O2 C1 O4 123.113 N3 C1 O4 110.229
H5 N3 H6 120.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.013      
2 O -0.185      
3 N -0.486      
4 O -0.400      
5 H 0.339      
6 H 0.339      
7 H 0.379      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.220 -2.371 0.000 2.666
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.289 -1.579 0.000
y -1.579 -28.223 0.000
z 0.000 0.000 -24.475
Traceless
 xyz
x 12.060 -1.579 0.000
y -1.579 -8.841 0.000
z 0.000 0.000 -3.219
Polar
3z2-r2-6.438
x2-y213.934
xy-1.579
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.506 -0.334 0.000
y -0.334 4.392 0.000
z 0.000 0.000 2.065


<r2> (average value of r2) Å2
<r2> 56.535
(<r2>)1/2 7.519

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-49.270332
Energy at 298.15K-49.275208
HF Energy-49.270332
Nuclear repulsion energy67.579545
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 B3LYP/CEP-121G
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 3756 3661 44.76      
2 A 3677 3583 47.52      
3 A 3598 3506 49.24      
4 A 1718 1674 517.33      
5 A 1636 1594 73.36      
6 A 1404 1368 169.26      
7 A 1188 1158 164.43      
8 A 1073 1046 70.62      
9 A 897 874 67.34      
10 A 718 700 71.58      
11 A 577 562 115.92      
12 A 539 525 32.51      
13 A 523 510 310.27      
14 A 467 455 84.58      
15 A 464 452 10.99      

Unscaled Zero Point Vibrational Energy (zpe) 11116.5 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 10833.0 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 B3LYP/CEP-121G
ABC
0.36150 0.34837 0.17741

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.025 0.132 -0.000
O2 -0.450 1.312 0.000
N3 1.288 -0.267 -0.000
O4 -0.874 -0.991 0.000
H5 2.008 0.439 0.000
H6 1.526 -1.247 0.000
H7 -1.807 -0.688 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.25401.37271.40822.05582.07581.9618
O21.25402.34852.34172.60833.23352.4168
N31.37272.34852.28061.00811.00873.1239
O41.40822.34172.28063.21742.41400.9808
H52.05582.60831.00813.21741.75393.9779
H62.07583.23351.00872.41401.75393.3798
H71.96182.41683.12390.98083.97793.3798

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 118.622 C1 N3 H6 120.543
C1 O4 H7 109.096 O2 C1 N3 126.730
O2 C1 O4 123.088 N3 C1 O4 110.182
H5 N3 H6 120.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.013      
2 O -0.184      
3 N -0.485      
4 O -0.401      
5 H 0.339      
6 H 0.339      
7 H 0.379      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.657 -2.090 -0.001 2.667
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.197 1.126 0.005
y 1.126 -28.312 0.001
z 0.005 0.001 -24.474
Traceless
 xyz
x 12.196 1.126 0.005
y 1.126 -8.976 0.001
z 0.005 0.001 -3.219
Polar
3z2-r2-6.439
x2-y214.115
xy1.126
xz0.005
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.627 -0.289 0.000
y -0.289 4.272 0.000
z 0.000 0.000 2.065


<r2> (average value of r2) Å2
<r2> 56.543
(<r2>)1/2 7.520