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

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-243.820318
Energy at 298.15K 
HF Energy-243.820318
Nuclear repulsion energy125.251651
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 HF/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' 4088 3673 136.42      
2 A' 3998 3592 89.58      
3 A' 3864 3472 74.00      
4 A' 2017 1813 689.22      
5 A' 1788 1606 165.83      
6 A' 1588 1426 189.15      
7 A' 1367 1228 228.06      
8 A' 1193 1072 46.16      
9 A' 1067 958 20.08      
10 A' 645 580 49.97      
11 A' 533 479 6.49      
12 A" 878 789 86.34      
13 A" 632 568 74.48      
14 A" 543 488 79.90      
15 A" 160i 144i 330.93      

Unscaled Zero Point Vibrational Energy (zpe) 12019.6 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 10799.6 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 HF/6-31G*
ABC
0.40110 0.36892 0.19217

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.125 0.000
O2 -0.038 1.319 0.000
N3 1.117 -0.622 0.000
O4 -1.092 -0.640 0.000
H5 1.996 -0.161 0.000
H6 1.074 -1.613 0.000
H7 -1.845 -0.059 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.19371.34401.33362.01672.04361.8539
O21.19372.25832.22382.51573.13572.2717
N31.34402.25832.20950.99240.99243.0148
O41.33362.22382.20953.12542.37500.9504
H52.01672.51570.99243.12541.72023.8423
H62.04363.13570.99242.37501.72023.3067
H71.85392.27173.01480.95043.84233.3067

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 118.569 C1 N3 H6 121.283
C1 O4 H7 107.331 O2 C1 N3 125.618
O2 C1 O4 123.166 N3 C1 O4 111.216
H5 N3 H6 120.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.939      
2 O -0.604      
3 N -0.914      
4 O -0.708      
5 H 0.407      
6 H 0.406      
7 H 0.475      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.630 -2.493 0.000 2.571
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.034 -2.660 0.000
y -2.660 -26.239 0.000
z 0.000 0.000 -23.589
Traceless
 xyz
x 9.880 -2.660 0.000
y -2.660 -6.927 0.000
z 0.000 0.000 -2.953
Polar
3z2-r2-5.905
x2-y211.205
xy-2.660
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.474 -0.263 0.000
y -0.263 3.581 0.000
z 0.000 0.000 1.625


<r2> (average value of r2) Å2
<r2> 62.953
(<r2>)1/2 7.934

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/6-31G*
 hartrees
Energy at 0K-243.820345
Energy at 298.15K-243.825199
HF Energy-243.820345
Nuclear repulsion energy125.232871
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 HF/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 4088 3673 136.40      
2 A 3988 3583 83.47      
3 A 3857 3466 68.85      
4 A 2020 1815 677.81      
5 A 1791 1610 157.47      
6 A 1587 1426 190.10      
7 A 1369 1230 216.39      
8 A 1199 1078 56.85      
9 A 1066 958 19.81      
10 A 878 788 93.91      
11 A 647 581 55.16      
12 A 625 561 83.88      
13 A 547 492 50.79      
14 A 525 472 21.64      
15 A 225 203 334.77      

Unscaled Zero Point Vibrational Energy (zpe) 12205.8 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 10966.9 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 HF/6-31G*
ABC
0.40109 0.36853 0.19219

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.119 -0.002
O2 -0.458 1.237 0.005
N3 1.259 -0.232 -0.033
O4 -0.830 -0.956 0.002
H5 1.935 0.487 0.085
H6 1.528 -1.178 0.103
H7 -1.729 -0.647 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.19331.34661.33332.01102.03801.8539
O21.19332.26002.22342.50903.12822.2719
N31.34662.26002.21150.99300.99303.0172
O41.33332.22342.21153.11942.37080.9504
H52.01102.50900.99303.11941.71363.8358
H62.03803.12820.99302.37081.71363.3016
H71.85392.27193.01720.95043.83583.3016

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 117.747 C1 N3 H6 120.420
C1 O4 H7 107.359 O2 C1 N3 125.585
O2 C1 O4 123.189 N3 C1 O4 111.221
H5 N3 H6 119.276
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.934      
2 O -0.602      
3 N -0.907      
4 O -0.707      
5 H 0.404      
6 H 0.403      
7 H 0.475      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.325 -2.132 0.470 2.553
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.733 1.321 0.903
y 1.321 -26.732 -0.238
z 0.903 -0.238 -23.550
Traceless
 xyz
x 10.408 1.321 0.903
y 1.321 -7.590 -0.238
z 0.903 -0.238 -2.818
Polar
3z2-r2-5.635
x2-y211.999
xy1.321
xz0.903
yz-0.238


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.643 -0.238 0.006
y -0.238 3.421 -0.001
z 0.006 -0.001 1.637


<r2> (average value of r2) Å2
<r2> 62.972
(<r2>)1/2 7.936