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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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 HSEh1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-245.004324
Energy at 298.15K 
HF Energy-245.004324
Nuclear repulsion energy124.084325
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 HSEh1PBE/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' 3835 3688 95.43      
2 A' 3793 3648 72.94      
3 A' 3656 3516 58.60      
4 A' 1846 1775 570.58      
5 A' 1619 1557 130.66      
6 A' 1443 1388 142.29      
7 A' 1235 1188 191.27      
8 A' 1082 1041 39.00      
9 A' 973 936 41.67      
10 A' 590 568 34.57      
11 A' 490 471 7.09      
12 A" 795 765 23.70      
13 A" 592 570 54.30      
14 A" 488 469 65.42      
15 A" 22i 21i 206.11      

Unscaled Zero Point Vibrational Energy (zpe) 11207.4 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 10779.3 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 HSEh1PBE/aug-cc-pVTZ
ABC
0.39054 0.36517 0.18871

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.127 0.000
O2 -0.061 1.333 0.000
N3 1.134 -0.603 0.000
O4 -1.090 -0.674 0.000
H5 2.010 -0.120 0.000
H6 1.107 -1.604 0.000
H7 -1.850 -0.083 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20671.34941.35282.02572.05531.8615
O21.20672.27552.25492.53033.16082.2805
N31.34942.27552.22501.00071.00133.0290
O41.35282.25492.22503.14932.38530.9631
H52.02572.53031.00073.14931.73783.8602
H62.05533.16081.00132.38531.73783.3251
H71.86152.28053.02900.96313.86023.3251

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 118.316 C1 N3 H6 121.229
C1 O4 H7 105.755 O2 C1 N3 125.711
O2 C1 O4 123.430 N3 C1 O4 110.858
H5 N3 H6 120.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.495      
2 O -0.524      
3 N -0.105      
4 O -0.253      
5 H 0.105      
6 H 0.088      
7 H 0.194      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.828 -2.426 0.000 2.564
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.641 -2.357 0.000
y -2.357 -26.460 0.000
z 0.000 0.000 -24.206
Traceless
 xyz
x 9.692 -2.357 0.000
y -2.357 -6.537 0.000
z 0.000 0.000 -3.155
Polar
3z2-r2-6.310
x2-y210.819
xy-2.357
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.239 -0.318 0.000
y -0.318 5.168 0.000
z 0.000 0.000 3.328


<r2> (average value of r2) Å2
<r2> 64.112
(<r2>)1/2 8.007

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HSEh1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-245.004325
Energy at 298.15K-245.008701
HF Energy-245.004325
Nuclear repulsion energy124.085110
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 HSEh1PBE/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 3836 3690 95.24      
2 A 3793 3648 72.87      
3 A 3657 3517 58.64      
4 A 1846 1775 570.65      
5 A 1620 1558 130.29      
6 A 1443 1388 141.98      
7 A 1235 1188 191.79      
8 A 1083 1042 38.82      
9 A 973 936 42.02      
10 A 795 765 24.07      
11 A 594 571 56.79      
12 A 591 568 34.55      
13 A 491 472 58.86      
14 A 490 472 10.56      
15 A 34 33 206.26      

Unscaled Zero Point Vibrational Energy (zpe) 11240.4 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 10811.0 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 HSEh1PBE/aug-cc-pVTZ
ABC
0.39049 0.36522 0.18872

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.038 0.122 -0.000
O2 0.456 1.254 0.000
N3 -1.263 -0.238 -0.000
O4 0.839 -0.969 -0.000
H5 -1.955 0.485 -0.000
H6 -1.535 -1.201 0.001
H7 1.740 -0.630 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20671.34921.35302.02552.05521.8610
O21.20672.27542.25512.53043.16072.2797
N31.34922.27542.22491.00071.00133.0284
O41.35302.25512.22493.14922.38520.9631
H52.02552.53041.00073.14921.73763.8596
H62.05523.16071.00132.38521.73763.3248
H71.86102.27973.02840.96313.85963.3248

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 118.317 C1 N3 H6 121.241
C1 O4 H7 105.697 O2 C1 N3 125.724
O2 C1 O4 123.427 N3 C1 O4 110.849
H5 N3 H6 120.442
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.495      
2 O -0.524      
3 N -0.105      
4 O -0.253      
5 H 0.105      
6 H 0.088      
7 H 0.194      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.517 -2.067 0.005 2.564
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.265 -1.138 0.003
y -1.138 -26.841 -0.007
z 0.003 -0.007 -24.205
Traceless
 xyz
x 10.259 -1.138 0.003
y -1.138 -7.106 -0.007
z 0.003 -0.007 -3.153
Polar
3z2-r2-6.305
x2-y211.577
xy-1.138
xz0.003
yz-0.007


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.413 0.241 0.000
y 0.241 4.993 -0.000
z 0.000 -0.000 3.328


<r2> (average value of r2) Å2
<r2> 64.111
(<r2>)1/2 8.007