Jump to
S1C2
Energy calculated at B3PW91/cc-pVTZ
| hartrees |
Energy at 0K | -169.896756 |
Energy at 298.15K | -169.900454 |
HF Energy | -169.896756 |
Nuclear repulsion energy | 71.419037 |
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 B3PW91/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' |
3742 |
3598 |
41.34 |
|
|
|
2 |
A' |
3600 |
3462 |
32.92 |
|
|
|
3 |
A' |
2937 |
2824 |
104.05 |
|
|
|
4 |
A' |
1821 |
1751 |
389.50 |
|
|
|
5 |
A' |
1612 |
1550 |
65.04 |
|
|
|
6 |
A' |
1419 |
1364 |
5.04 |
|
|
|
7 |
A' |
1276 |
1227 |
99.40 |
|
|
|
8 |
A' |
1055 |
1014 |
3.37 |
|
|
|
9 |
A' |
565 |
544 |
11.02 |
|
|
|
10 |
A" |
1045 |
1005 |
1.64 |
|
|
|
11 |
A" |
649 |
624 |
15.00 |
|
|
|
12 |
A" |
219 |
210 |
200.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9969.0 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9586.2 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.
Geometric Data calculated at B3PW91/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.417 |
0.000 |
O2 |
1.194 |
0.236 |
0.000 |
N3 |
-0.935 |
-0.563 |
0.000 |
H4 |
-0.454 |
1.426 |
0.000 |
H5 |
-0.642 |
-1.525 |
0.000 |
H6 |
-1.915 |
-0.348 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 | | 1.2079 | 1.3541 | 1.1066 | 2.0451 | 2.0621 |
O2 | 1.2079 | | 2.2739 | 2.0329 | 2.5438 | 3.1635 | N3 | 1.3541 | 2.2739 | | 2.0464 | 1.0059 | 1.0032 | H4 | 1.1066 | 2.0329 | 2.0464 | | 2.9572 | 2.2988 | H5 | 2.0451 | 2.5438 | 1.0059 | 2.9572 | | 1.7337 | H6 | 2.0621 | 3.1635 | 1.0032 | 2.2988 | 1.7337 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
119.397 |
|
C1 |
N3 |
H6 |
121.316 |
O2 |
C1 |
N3 |
125.035 |
|
O2 |
C1 |
H4 |
122.822 |
N3 |
C1 |
H4 |
112.143 |
|
H5 |
N3 |
H6 |
119.287 |
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.177 |
|
|
|
2 |
O |
-0.325 |
|
|
|
3 |
N |
-0.193 |
|
|
|
4 |
H |
0.024 |
|
|
|
5 |
H |
0.162 |
|
|
|
6 |
H |
0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.844 |
-0.737 |
0.000 |
3.914 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.056 |
-0.041 |
0.000 |
y |
-0.041 |
-14.709 |
0.000 |
z |
0.000 |
0.000 |
-18.610 |
|
Traceless |
| x | y | z |
x |
-1.396 |
-0.041 |
0.000 |
y |
-0.041 |
3.623 |
0.000 |
z |
0.000 |
0.000 |
-2.227 |
|
Polar |
3z2-r2 | -4.454 |
x2-y2 | -3.347 |
xy | -0.041 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.563 |
0.281 |
0.000 |
y |
0.281 |
3.713 |
0.000 |
z |
0.000 |
0.000 |
2.210 |
<r2> (average value of r
2) Å
2
<r2> |
40.693 |
(<r2>)1/2 |
6.379 |
Jump to
S1C1
Energy calculated at B3PW91/cc-pVTZ
| hartrees |
Energy at 0K | -169.896758 |
Energy at 298.15K | -169.900445 |
HF Energy | -169.896758 |
Nuclear repulsion energy | 71.419564 |
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 B3PW91/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 |
3742 |
3598 |
41.41 |
|
|
|
2 |
A |
3600 |
3462 |
32.91 |
|
|
|
3 |
A |
2937 |
2825 |
104.00 |
|
|
|
4 |
A |
1821 |
1751 |
389.46 |
|
|
|
5 |
A |
1612 |
1550 |
64.98 |
|
|
|
6 |
A |
1418 |
1364 |
5.04 |
|
|
|
7 |
A |
1276 |
1227 |
99.29 |
|
|
|
8 |
A |
1055 |
1014 |
3.33 |
|
|
|
9 |
A |
1045 |
1005 |
1.65 |
|
|
|
10 |
A |
649 |
624 |
15.51 |
|
|
|
11 |
A |
565 |
544 |
11.02 |
|
|
|
12 |
A |
212 |
204 |
200.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9966.0 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9583.3 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.
Geometric Data calculated at B3PW91/cc-pVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.161 |
0.384 |
0.000 |
O2 |
1.192 |
-0.244 |
-0.000 |
N3 |
-1.080 |
-0.158 |
-0.000 |
H4 |
0.133 |
1.491 |
0.000 |
H5 |
-1.181 |
-1.158 |
0.001 |
H6 |
-1.901 |
0.419 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 | | 1.2081 | 1.3540 | 1.1065 | 2.0448 | 2.0620 |
O2 | 1.2081 | | 2.2739 | 2.0328 | 2.5433 | 3.1635 | N3 | 1.3540 | 2.2739 | | 2.0465 | 1.0059 | 1.0032 | H4 | 1.1065 | 2.0328 | 2.0465 | | 2.9571 | 2.2991 | H5 | 2.0448 | 2.5433 | 1.0059 | 2.9571 | | 1.7339 | H6 | 2.0620 | 3.1635 | 1.0032 | 2.2991 | 1.7339 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
119.373 |
|
C1 |
N3 |
H6 |
121.318 |
O2 |
C1 |
N3 |
125.030 |
|
O2 |
C1 |
H4 |
122.803 |
N3 |
C1 |
H4 |
112.167 |
|
H5 |
N3 |
H6 |
119.309 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.177 |
|
|
|
2 |
O |
-0.325 |
|
|
|
3 |
N |
-0.193 |
|
|
|
4 |
H |
0.024 |
|
|
|
5 |
H |
0.162 |
|
|
|
6 |
H |
0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.831 |
0.807 |
0.002 |
3.915 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.586 |
1.164 |
-0.003 |
y |
1.164 |
-15.179 |
-0.002 |
z |
-0.003 |
-0.002 |
-18.610 |
|
Traceless |
| x | y | z |
x |
-0.691 |
1.164 |
-0.003 |
y |
1.164 |
2.918 |
-0.002 |
z |
-0.003 |
-0.002 |
-2.227 |
|
Polar |
3z2-r2 | -4.454 |
x2-y2 | -2.406 |
xy | 1.164 |
xz | -0.003 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.636 |
-0.106 |
0.000 |
y |
-0.106 |
3.639 |
0.000 |
z |
0.000 |
0.000 |
2.210 |
<r2> (average value of r
2) Å
2
<r2> |
40.691 |
(<r2>)1/2 |
6.379 |