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

using model chemistry: B3LYP/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
1 2 no C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at B3LYP/Def2TZVPP
 hartrees
Energy at 0K-245.257094
Energy at 298.15K 
HF Energy-245.257094
Nuclear repulsion energy123.635549
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/Def2TZVPP
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' 3802 3660 88.23      
2 A' 3760 3619 67.79      
3 A' 3627 3491 55.62      
4 A' 1821 1753 544.50      
5 A' 1616 1556 111.22      
6 A' 1423 1370 133.86      
7 A' 1228 1182 197.06      
8 A' 1077 1037 48.92      
9 A' 951 915 48.90      
10 A' 586 564 31.40      
11 A' 491 472 7.07      
12 A" 785 756 24.28      
13 A" 587 565 55.05      
14 A" 481 463 66.48      
15 A" 74i 71i 211.10      

Unscaled Zero Point Vibrational Energy (zpe) 11080.3 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 10665.9 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/Def2TZVPP
ABC
0.38723 0.36259 0.18725

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.129 0.000
O2 -0.031 1.337 0.000
N3 1.126 -0.630 0.000
O4 -1.107 -0.652 0.000
H5 2.012 -0.161 0.000
H6 1.077 -1.631 0.000
H7 -1.868 -0.061 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20821.35791.35502.03252.06321.8778
O21.20822.28162.26172.53303.16772.3089
N31.35792.28162.23331.00171.00243.0477
O41.35502.26172.23333.15712.39310.9634
H52.03252.53301.00173.15711.74173.8810
H62.06323.16771.00242.39311.74173.3370
H71.87782.30893.04770.96343.88103.3370

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 118.157 C1 N3 H6 121.149
C1 O4 H7 106.965 O2 C1 N3 125.428
O2 C1 O4 123.753 N3 C1 O4 110.819
H5 N3 H6 120.694
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.378      
2 O -0.361      
3 N -0.303      
4 O -0.307      
5 H 0.190      
6 H 0.182      
7 H 0.221      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.874 -2.401 0.000 2.555
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.531 -2.286 0.000
y -2.286 -26.515 0.000
z 0.000 0.000 -24.113
Traceless
 xyz
x 9.783 -2.286 0.000
y -2.286 -6.694 0.000
z 0.000 0.000 -3.089
Polar
3z2-r2-6.179
x2-y210.984
xy-2.286
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.775 -0.305 0.000
y -0.305 4.709 0.000
z 0.000 0.000 2.751


<r2> (average value of r2) Å2
<r2> 64.471
(<r2>)1/2 8.029

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/Def2TZVPP
 hartrees
Energy at 0K-245.257093
Energy at 298.15K-245.261583
HF Energy-245.257093
Nuclear repulsion energy123.629448
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/Def2TZVPP
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 3803 3661 88.23      
2 A 3756 3616 66.52      
3 A 3624 3489 54.22      
4 A 1822 1754 541.64      
5 A 1617 1556 109.40      
6 A 1423 1370 134.24      
7 A 1228 1182 193.24      
8 A 1079 1038 52.79      
9 A 951 915 48.69      
10 A 785 756 25.14      
11 A 588 566 40.94      
12 A 583 561 47.60      
13 A 492 474 15.56      
14 A 476 458 56.55      
15 A 118 114 214.91      

Unscaled Zero Point Vibrational Energy (zpe) 11171.8 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 10754.0 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/Def2TZVPP
ABC
0.38722 0.36247 0.18726

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.123 0.000
O2 -0.440 1.263 0.004
N3 1.266 -0.253 -0.031
O4 -0.854 -0.960 0.001
H5 1.960 0.461 0.080
H6 1.525 -1.214 0.096
H7 -1.759 -0.631 0.002

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20801.35921.35482.03012.06071.8777
O21.20802.28252.26122.53183.16322.3084
N31.35922.28252.23431.00261.00343.0487
O41.35482.26122.23433.15342.39410.9635
H52.03012.53181.00263.15341.73103.8775
H62.06073.16321.00342.39411.73103.3370
H71.87772.30843.04870.96353.87753.3370

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 117.739 C1 N3 H6 120.694
C1 O4 H7 106.968 O2 C1 N3 125.419
O2 C1 O4 123.741 N3 C1 O4 110.829
H5 N3 H6 119.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.378      
2 O -0.360      
3 N -0.302      
4 O -0.307      
5 H 0.189      
6 H 0.181      
7 H 0.221      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.490 -2.053 0.209 2.546
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.206 1.032 0.427
y 1.032 -26.888 -0.115
z 0.427 -0.115 -24.101
Traceless
 xyz
x 10.289 1.032 0.427
y 1.032 -7.234 -0.115
z 0.427 -0.115 -3.054
Polar
3z2-r2-6.108
x2-y211.682
xy1.032
xz0.427
yz-0.115


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.935 -0.238 -0.001
y -0.238 4.554 0.003
z -0.001 0.003 2.754


<r2> (average value of r2) Å2
<r2> 64.476
(<r2>)1/2 8.030