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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-244.985417
Energy at 298.15K 
HF Energy-244.985417
Nuclear repulsion energy122.703025
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/aug-cc-pVTZ
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' 3676 3635 71.79      
2 A' 3674 3633 61.23      
3 A' 3542 3502 45.39      
4 A' 1767 1747 504.31      
5 A' 1559 1542 102.20      
6 A' 1375 1360 122.53      
7 A' 1186 1172 184.17      
8 A' 1038 1026 38.68      
9 A' 914 904 57.44      
10 A' 561 555 28.05      
11 A' 470 465 7.18      
12 A" 749 741 14.27      
13 A" 578 571 54.10      
14 A" 466 460 58.57      
15 A" 136i 135i 191.04      

Unscaled Zero Point Vibrational Energy (zpe) 10708.3 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 10588.4 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/aug-cc-pVTZ
ABC
0.37960 0.35904 0.18452

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.131 0.000
O2 -0.080 1.349 0.000
N3 1.152 -0.592 0.000
O4 -1.092 -0.703 0.000
H5 2.030 -0.094 0.000
H6 1.140 -1.603 0.000
H7 -1.861 -0.105 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22001.36041.37432.04212.07511.8760
O21.22002.29892.28812.55563.19352.2990
N31.36042.29892.24651.00931.01033.0523
O41.37432.28812.24653.18032.40610.9749
H52.04212.55561.00933.18031.75133.8908
H62.07513.19351.01032.40611.75133.3542
H71.87602.29903.05230.97493.89083.3542

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 118.276 C1 N3 H6 121.461
C1 O4 H7 104.708 O2 C1 N3 125.886
O2 C1 O4 123.651 N3 C1 O4 110.463
H5 N3 H6 120.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.433      
2 O -0.480      
3 N -0.065      
4 O -0.239      
5 H 0.086      
6 H 0.081      
7 H 0.184      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.934 -2.343 0.000 2.522
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.929 -2.248 0.000
y -2.248 -26.685 0.000
z 0.000 0.000 -24.511
Traceless
 xyz
x 9.669 -2.248 0.000
y -2.248 -6.464 0.000
z 0.000 0.000 -3.204
Polar
3z2-r2-6.409
x2-y210.756
xy-2.248
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.769 -0.333 0.000
y -0.333 5.578 0.000
z 0.000 0.000 3.553


<r2> (average value of r2) Å2
<r2> 65.392
(<r2>)1/2 8.087

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBEultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-244.985437
Energy at 298.15K-244.989969
HF Energy-244.985437
Nuclear repulsion energy122.684892
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/aug-cc-pVTZ
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 3673 3632 73.49      
2 A 3665 3624 56.10      
3 A 3534 3494 41.80      
4 A 1766 1747 496.87      
5 A 1561 1544 97.82      
6 A 1375 1359 122.79      
7 A 1188 1174 173.56      
8 A 1042 1030 49.83      
9 A 916 905 56.73      
10 A 749 740 16.43      
11 A 574 567 59.40      
12 A 561 554 29.49      
13 A 477 472 24.26      
14 A 457 451 36.15      
15 A 190 188 198.63      

Unscaled Zero Point Vibrational Energy (zpe) 10863.0 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 10741.3 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/aug-cc-pVTZ
ABC
0.37959 0.35871 0.18455

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.037 0.126 -0.001
O2 -0.456 1.272 0.004
N3 1.274 -0.245 -0.033
O4 -0.850 -0.982 0.002
H5 1.967 0.479 0.088
H6 1.538 -1.212 0.098
H7 -1.757 -0.624 0.002

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21981.36271.37392.03672.06931.8762
O21.21982.30062.28762.55003.18662.2992
N31.36272.30062.24801.01001.01113.0544
O41.37392.28762.24803.17442.40120.9750
H52.03672.55001.01003.17441.74543.8847
H62.06933.18661.01112.40121.74543.3486
H71.87622.29923.05440.97503.88473.3486

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 117.499 C1 N3 H6 120.603
C1 O4 H7 104.745 O2 C1 N3 125.871
O2 C1 O4 123.657 N3 C1 O4 110.462
H5 N3 H6 119.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.428      
2 O -0.481      
3 N -0.071      
4 O -0.241      
5 H 0.095      
6 H 0.086      
7 H 0.184      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.499 -1.968 0.350 2.498
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.694 1.037 0.731
y 1.037 -27.063 -0.184
z 0.731 -0.184 -24.473
Traceless
 xyz
x 10.073 1.037 0.731
y 1.037 -6.979 -0.184
z 0.731 -0.184 -3.095
Polar
3z2-r2-6.189
x2-y211.368
xy1.037
xz0.731
yz-0.184


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.930 -0.225 -0.016
y -0.225 5.413 0.006
z -0.016 0.006 3.555


<r2> (average value of r2) Å2
<r2> 65.399
(<r2>)1/2 8.087