Jump to
S1C2
Energy calculated at B3PW91/6-311G*
| hartrees |
Energy at 0K | -133.275145 |
Energy at 298.15K | -133.279320 |
HF Energy | -133.275145 |
Nuclear repulsion energy | 64.960107 |
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 B3PW91/6-311G*
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' |
3463 |
3334 |
1.66 |
|
|
|
2 |
A' |
3269 |
3147 |
7.10 |
|
|
|
3 |
A' |
3159 |
3041 |
5.41 |
|
|
|
4 |
A' |
3045 |
2931 |
59.73 |
|
|
|
5 |
A' |
1525 |
1468 |
9.51 |
|
|
|
6 |
A' |
1466 |
1411 |
3.93 |
|
|
|
7 |
A' |
1370 |
1318 |
40.81 |
|
|
|
8 |
A' |
1264 |
1217 |
6.08 |
|
|
|
9 |
A' |
1121 |
1079 |
22.59 |
|
|
|
10 |
A' |
1001 |
963 |
9.31 |
|
|
|
11 |
A' |
490 |
471 |
12.27 |
|
|
|
12 |
A" |
1052 |
1013 |
0.01 |
|
|
|
13 |
A" |
806 |
776 |
10.75 |
|
|
|
14 |
A" |
680 |
655 |
122.57 |
|
|
|
15 |
A" |
529 |
509 |
7.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12119.0 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 11667.0 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.
Geometric Data calculated at B3PW91/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.416 |
0.000 |
C2 |
1.150 |
-0.377 |
0.000 |
N3 |
-1.190 |
-0.133 |
0.000 |
H4 |
0.142 |
1.504 |
0.000 |
H5 |
2.143 |
0.059 |
0.000 |
H6 |
1.050 |
-1.457 |
0.000 |
H7 |
-1.906 |
0.596 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.3972 | 1.3106 | 1.0977 | 2.1720 | 2.1472 | 1.9143 |
C2 | 1.3972 | | 2.3531 | 2.1347 | 1.0838 | 1.0845 | 3.2072 | N3 | 1.3106 | 2.3531 | | 2.1107 | 3.3382 | 2.6023 | 1.0214 | H4 | 1.0977 | 2.1347 | 2.1107 | | 2.4682 | 3.0975 | 2.2401 | H5 | 2.1720 | 1.0838 | 3.3382 | 2.4682 | | 1.8685 | 4.0837 | H6 | 2.1472 | 1.0845 | 2.6023 | 3.0975 | 1.8685 | | 3.5988 | H7 | 1.9143 | 3.2072 | 1.0214 | 2.2401 | 4.0837 | 3.5988 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.693 |
|
C1 |
C2 |
H6 |
119.285 |
C1 |
N3 |
H7 |
109.718 |
|
C2 |
C1 |
N3 |
120.657 |
C2 |
C1 |
H4 |
117.159 |
|
N3 |
C1 |
H4 |
122.184 |
H5 |
C2 |
H6 |
119.021 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.072 |
|
|
|
2 |
C |
-0.404 |
|
|
|
3 |
N |
-0.463 |
|
|
|
4 |
H |
0.188 |
|
|
|
5 |
H |
0.227 |
|
|
|
6 |
H |
0.238 |
|
|
|
7 |
H |
0.285 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.033 |
1.655 |
0.000 |
1.951 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.705 |
-2.881 |
0.000 |
y |
-2.881 |
-17.567 |
0.000 |
z |
0.000 |
0.000 |
-20.248 |
|
Traceless |
| x | y | z |
x |
2.202 |
-2.881 |
0.000 |
y |
-2.881 |
0.910 |
0.000 |
z |
0.000 |
0.000 |
-3.112 |
|
Polar |
3z2-r2 | -6.223 |
x2-y2 | 0.862 |
xy | -2.881 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.534 |
-0.432 |
0.000 |
y |
-0.432 |
4.246 |
0.000 |
z |
0.000 |
0.000 |
2.232 |
<r2> (average value of r
2) Å
2
<r2> |
45.310 |
(<r2>)1/2 |
6.731 |
Jump to
S1C1
Energy calculated at B3PW91/6-311G*
| hartrees |
Energy at 0K | -133.274329 |
Energy at 298.15K | -133.278483 |
HF Energy | -133.274329 |
Nuclear repulsion energy | 64.941542 |
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 B3PW91/6-311G*
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' |
3407 |
3280 |
12.75 |
|
|
|
2 |
A' |
3248 |
3127 |
12.51 |
|
|
|
3 |
A' |
3142 |
3025 |
6.51 |
|
|
|
4 |
A' |
3112 |
2996 |
27.35 |
|
|
|
5 |
A' |
1506 |
1450 |
6.37 |
|
|
|
6 |
A' |
1462 |
1408 |
4.33 |
|
|
|
7 |
A' |
1392 |
1340 |
13.19 |
|
|
|
8 |
A' |
1253 |
1206 |
38.43 |
|
|
|
9 |
A' |
1147 |
1104 |
28.68 |
|
|
|
10 |
A' |
990 |
953 |
0.74 |
|
|
|
11 |
A' |
493 |
475 |
8.57 |
|
|
|
12 |
A" |
1081 |
1040 |
59.08 |
|
|
|
13 |
A" |
817 |
787 |
75.98 |
|
|
|
14 |
A" |
679 |
654 |
4.55 |
|
|
|
15 |
A" |
486 |
468 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12107.2 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 11655.6 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 B3PW91/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.446 |
0.000 |
C2 |
1.127 |
-0.382 |
0.000 |
N3 |
-1.255 |
0.069 |
0.000 |
H4 |
0.165 |
1.526 |
0.000 |
H5 |
2.131 |
0.028 |
0.000 |
H6 |
1.025 |
-1.464 |
0.000 |
H7 |
-1.301 |
-0.956 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.3987 | 1.3105 | 1.0929 | 2.1720 | 2.1677 | 1.9123 |
C2 | 1.3987 | | 2.4248 | 2.1372 | 1.0844 | 1.0869 | 2.4952 | N3 | 1.3105 | 2.4248 | | 2.0348 | 3.3867 | 2.7477 | 1.0257 | H4 | 1.0929 | 2.1372 | 2.0348 | | 2.4721 | 3.1116 | 2.8826 | H5 | 2.1720 | 1.0844 | 3.3867 | 2.4721 | | 1.8573 | 3.5705 | H6 | 2.1677 | 1.0869 | 2.7477 | 3.1116 | 1.8573 | | 2.3810 | H7 | 1.9123 | 2.4952 | 1.0257 | 2.8826 | 3.5705 | 2.3810 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.499 |
|
C1 |
C2 |
H6 |
120.894 |
C1 |
N3 |
H7 |
109.277 |
|
C2 |
C1 |
N3 |
126.992 |
C2 |
C1 |
H4 |
117.607 |
|
N3 |
C1 |
H4 |
115.401 |
H5 |
C2 |
H6 |
117.607 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.050 |
|
|
|
2 |
C |
-0.446 |
|
|
|
3 |
N |
-0.456 |
|
|
|
4 |
H |
0.218 |
|
|
|
5 |
H |
0.230 |
|
|
|
6 |
H |
0.230 |
|
|
|
7 |
H |
0.274 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.145 |
-1.123 |
0.000 |
2.421 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.771 |
2.217 |
0.000 |
y |
2.217 |
-16.101 |
0.000 |
z |
0.000 |
0.000 |
-20.249 |
|
Traceless |
| x | y | z |
x |
-2.596 |
2.217 |
0.000 |
y |
2.217 |
4.408 |
0.000 |
z |
0.000 |
0.000 |
-1.813 |
|
Polar |
3z2-r2 | -3.626 |
x2-y2 | -4.669 |
xy | 2.217 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.278 |
-0.166 |
0.000 |
y |
-0.166 |
4.357 |
0.000 |
z |
0.000 |
0.000 |
2.246 |
<r2> (average value of r
2) Å
2
<r2> |
45.348 |
(<r2>)1/2 |
6.734 |