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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/cc-pVDZ
 hartrees
Energy at 0K-245.155836
Energy at 298.15K 
HF Energy-245.155836
Nuclear repulsion energy123.157485
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 B3LYPultrafine/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' 3756 3644 81.47      
2 A' 3751 3639 59.34      
3 A' 3606 3497 50.19      
4 A' 1854 1798 472.69      
5 A' 1584 1536 147.63      
6 A' 1434 1391 104.44      
7 A' 1234 1197 198.98      
8 A' 1070 1038 33.76      
9 A' 959 930 39.33      
10 A' 583 566 33.82      
11 A' 486 472 6.07      
12 A" 780 757 27.81      
13 A" 592 574 58.01      
14 A" 484 469 57.35      
15 A" 249i 241i 207.31      

Unscaled Zero Point Vibrational Energy (zpe) 10961.5 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 10632.7 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 B3LYPultrafine/cc-pVDZ
ABC
0.38409 0.36043 0.18594

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.131 0.000
O2 -0.060 1.344 0.000
N3 1.140 -0.611 0.000
O4 -1.098 -0.680 0.000
H5 2.025 -0.126 0.000
H6 1.109 -1.621 0.000
H7 -1.855 -0.071 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21441.36031.36432.04142.07281.8660
O21.21442.29382.27372.55093.18642.2852
N31.36032.29382.23901.00941.01003.0438
O41.36432.27372.23903.17172.39900.9719
H52.04142.55091.00943.17171.75343.8808
H62.07283.18641.01002.39901.75343.3450
H71.86602.28523.04380.97193.88083.3450

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 118.211 C1 N3 H6 121.267
C1 O4 H7 104.767 O2 C1 N3 125.874
O2 C1 O4 123.598 N3 C1 O4 110.528
H5 N3 H6 120.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.197      
2 O -0.286      
3 N -0.092      
4 O -0.199      
5 H 0.112      
6 H 0.107      
7 H 0.161      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.818 -2.289 0.000 2.430
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.211 -2.422 0.000
y -2.422 -25.444 0.000
z 0.000 0.000 -23.278
Traceless
 xyz
x 9.150 -2.422 0.000
y -2.422 -6.200 0.000
z 0.000 0.000 -2.950
Polar
3z2-r2-5.901
x2-y210.233
xy-2.422
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.237 -0.319 0.000
y -0.319 4.001 0.000
z 0.000 0.000 1.791


<r2> (average value of r2) Å2
<r2> 64.353
(<r2>)1/2 8.022

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYPultrafine/cc-pVDZ
 hartrees
Energy at 0K-245.156031
Energy at 298.15K-245.160833
HF Energy-245.156031
Nuclear repulsion energy123.098642
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 B3LYPultrafine/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 3756 3643 77.73      
2 A 3716 3604 50.53      
3 A 3583 3475 39.15      
4 A 1856 1800 453.35      
5 A 1593 1545 122.00      
6 A 1433 1390 115.66      
7 A 1238 1201 170.06      
8 A 1084 1052 64.77      
9 A 961 932 37.14      
10 A 779 756 38.20      
11 A 588 570 53.56      
12 A 575 558 60.13      
13 A 499 484 19.91      
14 A 461 448 20.91      
15 A 344 334 233.70      

Unscaled Zero Point Vibrational Energy (zpe) 11233.1 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 10896.1 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 B3LYPultrafine/cc-pVDZ
ABC
0.38399 0.35937 0.18602

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.125 -0.003
O2 -0.469 1.259 0.007
N3 1.278 -0.233 -0.057
O4 -0.836 -0.983 0.003
H5 1.945 0.499 0.151
H6 1.534 -1.184 0.179
H7 -1.745 -0.638 0.007

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21331.36681.36412.02592.05501.8674
O21.21332.29882.27242.53523.16422.2864
N31.36682.29882.24381.01181.01243.0502
O41.36412.27242.24383.15462.38510.9719
H52.02592.53521.01183.15461.73223.8635
H62.05503.16421.01242.38511.73223.3283
H71.86742.28643.05020.97193.86353.3283

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 115.995 C1 N3 H6 118.722
C1 O4 H7 104.905 O2 C1 N3 125.887
O2 C1 O4 123.589 N3 C1 O4 110.502
H5 N3 H6 117.684
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.195      
2 O -0.281      
3 N -0.097      
4 O -0.197      
5 H 0.112      
6 H 0.108      
7 H 0.162      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.308 -1.862 0.638 2.363
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.154 1.114 1.245
y 1.114 -25.957 -0.323
z 1.245 -0.323 -23.184
Traceless
 xyz
x 9.416 1.114 1.245
y 1.114 -6.788 -0.323
z 1.245 -0.323 -2.628
Polar
3z2-r2-5.256
x2-y210.802
xy1.114
xz1.245
yz-0.323


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.400 -0.181 0.029
y -0.181 3.851 -0.007
z 0.029 -0.007 1.829


<r2> (average value of r2) Å2
<r2> 64.392
(<r2>)1/2 8.024