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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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 PBEPBEultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-244.925747
Energy at 298.15K 
HF Energy-244.925747
Nuclear repulsion energy122.252762
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-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' 3680 3658 63.84      
2 A' 3672 3649 66.33      
3 A' 3536 3514 45.07      
4 A' 1767 1757 498.79      
5 A' 1553 1544 110.33      
6 A' 1375 1366 117.26      
7 A' 1190 1183 184.72      
8 A' 1034 1028 29.37      
9 A' 914 909 54.56      
10 A' 555 552 28.64      
11 A' 466 464 7.11      
12 A" 743 738 13.19      
13 A" 581 578 59.25      
14 A" 474 471 54.48      
15 A" 51i 51i 192.74      

Unscaled Zero Point Vibrational Energy (zpe) 10744.8 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 10679.2 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 PBEPBEultrafine/aug-cc-pVDZ
ABC
0.37649 0.35681 0.18319

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.130 0.000
O2 -0.077 1.355 0.000
N3 1.154 -0.598 0.000
O4 -1.097 -0.704 0.000
H5 2.036 -0.099 0.000
H6 1.139 -1.612 0.000
H7 -1.864 -0.099 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22701.36461.37772.04912.08201.8784
O21.22702.30852.29742.56523.20692.3039
N31.36462.30852.25301.01341.01453.0593
O41.37772.29742.25303.19052.41320.9775
H52.04912.56521.01343.19051.75903.9005
H62.08203.20691.01452.41321.75903.3633
H71.87842.30393.05930.97753.90053.3633

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 118.267 C1 N3 H6 121.421
C1 O4 H7 104.504 O2 C1 N3 125.856
O2 C1 O4 123.662 N3 C1 O4 110.482
H5 N3 H6 120.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.846      
2 O -0.472      
3 N 0.054      
4 O -0.398      
5 H -0.084      
6 H -0.078      
7 H 0.132      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.946 -2.367 0.000 2.549
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.961 -2.287 0.000
y -2.287 -26.774 0.000
z 0.000 0.000 -24.636
Traceless
 xyz
x 9.744 -2.287 0.000
y -2.287 -6.475 0.000
z 0.000 0.000 -3.269
Polar
3z2-r2-6.538
x2-y210.813
xy-2.287
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.727 -0.340 0.000
y -0.340 5.577 0.000
z 0.000 0.000 3.522


<r2> (average value of r2) Å2
<r2> 65.807
(<r2>)1/2 8.112

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBEultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-244.925748
Energy at 298.15K-244.930085
HF Energy-244.925748
Nuclear repulsion energy122.245464
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-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 3678 3656 65.41      
2 A 3673 3651 64.21      
3 A 3534 3513 44.33      
4 A 1768 1757 497.35      
5 A 1553 1544 109.39      
6 A 1374 1365 117.56      
7 A 1189 1182 182.62      
8 A 1035 1029 31.14      
9 A 914 908 54.84      
10 A 742 738 13.38      
11 A 579 576 60.25      
12 A 555 552 28.72      
13 A 474 471 44.93      
14 A 464 461 16.27      
15 A 73 73 194.18      

Unscaled Zero Point Vibrational Energy (zpe) 10803.6 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 10737.7 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 PBEPBEultrafine/aug-cc-pVDZ
ABC
0.37647 0.35670 0.18318

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.038 0.125 -0.000
O2 -0.465 1.275 0.002
N3 1.278 -0.239 -0.015
O4 -0.846 -0.991 0.001
H5 1.977 0.493 0.039
H6 1.555 -1.213 0.044
H7 -1.757 -0.634 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22681.36501.37792.04832.08071.8793
O21.22682.30882.29732.56463.20532.3050
N31.36502.30882.25351.01351.01473.0603
O41.37792.29732.25353.18972.41210.9774
H52.04832.56461.01353.18971.75773.9003
H62.08073.20531.01472.41211.75773.3621
H71.87932.30503.06030.97743.90033.3621

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 118.142 C1 N3 H6 121.237
C1 O4 H7 104.574 O2 C1 N3 125.861
O2 C1 O4 123.657 N3 C1 O4 110.479
H5 N3 H6 120.137
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.846      
2 O -0.472      
3 N 0.050      
4 O -0.398      
5 H -0.082      
6 H -0.076      
7 H 0.132      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.578 -1.988 0.158 2.544
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.620 1.096 0.329
y 1.096 -27.138 -0.083
z 0.329 -0.083 -24.629
Traceless
 xyz
x 10.264 1.096 0.329
y 1.096 -7.014 -0.083
z 0.329 -0.083 -3.250
Polar
3z2-r2-6.499
x2-y211.518
xy1.096
xz0.329
yz-0.083


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.903 -0.241 -0.007
y -0.241 5.401 0.003
z -0.007 0.003 3.522


<r2> (average value of r2) Å2
<r2> 65.813
(<r2>)1/2 8.113