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

using model chemistry: HF/aug-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 HF/aug-cc-pVDZ
 hartrees
Energy at 0K-243.871019
Energy at 298.15K 
HF Energy-243.871019
Nuclear repulsion energy125.134152
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/aug-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' 4140 3770 138.22      
2 A' 3991 3634 85.65      
3 A' 3845 3501 71.09      
4 A' 1958 1783 731.18      
5 A' 1754 1597 146.02      
6 A' 1554 1415 168.17      
7 A' 1354 1233 221.84      
8 A' 1175 1070 44.53      
9 A' 1050 956 23.90      
10 A' 642 585 45.15      
11 A' 530 483 6.79      
12 A" 877 799 50.85      
13 A" 620 564 64.55      
14 A" 538 489 69.57      
15 A" 122i 111i 245.19      

Unscaled Zero Point Vibrational Energy (zpe) 11952.6 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 10884.0 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 HF/aug-cc-pVDZ
ABC
0.40048 0.36779 0.19172

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.125 0.000
O2 -0.032 1.319 0.000
N3 1.117 -0.626 0.000
O4 -1.098 -0.635 0.000
H5 1.997 -0.165 0.000
H6 1.066 -1.618 0.000
H7 -1.846 -0.056 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.19501.34631.33502.01752.04251.8547
O21.19502.25972.22592.51353.13542.2760
N31.34632.25972.21520.99280.99273.0178
O41.33502.22592.21523.12982.37640.9463
H52.01752.51350.99283.12981.72533.8441
H62.04253.13540.99272.37641.72533.3044
H71.85472.27603.01780.94633.84413.3044

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 118.408 C1 N3 H6 120.926
C1 O4 H7 107.562 O2 C1 N3 125.438
O2 C1 O4 123.146 N3 C1 O4 111.416
H5 N3 H6 120.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.264      
2 O -0.637      
3 N -0.139      
4 O -0.562      
5 H -0.033      
6 H -0.031      
7 H 0.138      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.658 -2.616 0.000 2.697
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.554 -2.584 0.000
y -2.584 -26.770 0.000
z 0.000 0.000 -24.166
Traceless
 xyz
x 9.914 -2.584 0.000
y -2.584 -6.910 0.000
z 0.000 0.000 -3.004
Polar
3z2-r2-6.008
x2-y211.216
xy-2.584
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.414 -0.264 0.000
y -0.264 4.546 0.000
z 0.000 0.000 2.992


<r2> (average value of r2) Å2
<r2> 63.397
(<r2>)1/2 7.962

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-243.871029
Energy at 298.15K-243.875878
HF Energy-243.871029
Nuclear repulsion energy125.113337
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/aug-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 4140 3770 138.05      
2 A 3980 3624 80.78      
3 A 3837 3494 66.11      
4 A 1960 1784 719.25      
5 A 1755 1598 140.53      
6 A 1553 1414 167.82      
7 A 1356 1235 212.00      
8 A 1181 1076 54.03      
9 A 1050 956 23.38      
10 A 877 799 55.78      
11 A 643 586 48.48      
12 A 613 558 74.28      
13 A 541 492 41.48      
14 A 523 476 22.84      
15 A 214 195 253.39      

Unscaled Zero Point Vibrational Energy (zpe) 12110.9 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 11028.2 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/aug-cc-pVDZ
ABC
0.40046 0.36740 0.19174

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.118 -0.002
O2 -0.447 1.241 0.004
N3 1.260 -0.242 -0.032
O4 -0.841 -0.949 0.002
H5 1.939 0.474 0.083
H6 1.517 -1.192 0.102
H7 -1.734 -0.636 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.19461.34881.33472.01222.03721.8548
O21.19462.26142.22552.50743.12842.2763
N31.34882.26142.21700.99360.99353.0200
O41.33472.22552.21703.12422.37240.9463
H52.01222.50740.99363.12421.71913.8380
H62.03723.12840.99352.37241.71913.2995
H71.85482.27633.02000.94633.83803.2995

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 117.619 C1 N3 H6 120.101
C1 O4 H7 107.592 O2 C1 N3 125.418
O2 C1 O4 123.164 N3 C1 O4 111.413
H5 N3 H6 119.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.265      
2 O -0.634      
3 N -0.159      
4 O -0.561      
5 H -0.026      
6 H -0.025      
7 H 0.140      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.388 -2.249 0.396 2.672
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.263 1.322 0.784
y 1.322 -27.218 -0.228
z 0.784 -0.228 -24.124
Traceless
 xyz
x 10.408 1.322 0.784
y 1.322 -7.524 -0.228
z 0.784 -0.228 -2.883
Polar
3z2-r2-5.767
x2-y211.955
xy1.322
xz0.784
yz-0.228


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.582 -0.248 -0.013
y -0.248 4.378 0.007
z -0.013 0.007 2.993


<r2> (average value of r2) Å2
<r2> 63.410
(<r2>)1/2 7.963