Jump to
S1C2
S1C3
Energy calculated at BLYP/3-21G
| hartrees |
Energy at 0K | -223.947798 |
Energy at 298.15K | -223.953517 |
HF Energy | -223.947798 |
Nuclear repulsion energy | 121.425682 |
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 BLYP/3-21G
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 |
3557 |
3537 |
9.29 |
|
|
|
2 |
A |
3426 |
3407 |
0.33 |
|
|
|
3 |
A |
1706 |
1696 |
242.64 |
|
|
|
4 |
A |
1636 |
1627 |
3.00 |
|
|
|
5 |
A |
1130 |
1123 |
1.12 |
|
|
|
6 |
A |
906 |
901 |
4.63 |
|
|
|
7 |
A |
472 |
469 |
3.59 |
|
|
|
8 |
A |
441 |
439 |
7.03 |
|
|
|
9 |
A |
206 |
204 |
42.50 |
|
|
|
10 |
B |
3554 |
3534 |
27.23 |
|
|
|
11 |
B |
3414 |
3395 |
13.18 |
|
|
|
12 |
B |
1616 |
1607 |
132.15 |
|
|
|
13 |
B |
1357 |
1350 |
252.32 |
|
|
|
14 |
B |
981 |
976 |
31.95 |
|
|
|
15 |
B |
749 |
745 |
71.52 |
|
|
|
16 |
B |
556 |
553 |
83.91 |
|
|
|
17 |
B |
532 |
529 |
13.87 |
|
|
|
18 |
B |
388 |
386 |
496.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13312.7 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 13239.5 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 BLYP/3-21G
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.151 |
O2 |
0.000 |
0.000 |
1.402 |
N3 |
-0.026 |
1.169 |
-0.621 |
N4 |
0.026 |
-1.169 |
-0.621 |
H5 |
0.000 |
2.049 |
-0.107 |
H6 |
0.231 |
1.181 |
-1.609 |
H7 |
0.000 |
-2.049 |
-0.107 |
H8 |
-0.231 |
-1.181 |
-1.609 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.2512 | 1.4007 | 1.4007 | 2.0650 | 2.1321 | 2.0650 | 2.1321 |
O2 | 1.2512 | | 2.3363 | 2.3363 | 2.5444 | 3.2427 | 2.5444 | 3.2427 | N3 | 1.4007 | 2.3363 | | 2.3380 | 1.0197 | 1.0212 | 3.2586 | 2.5575 | N4 | 1.4007 | 2.3363 | 2.3380 | | 3.2586 | 2.5575 | 1.0197 | 1.0212 | H5 | 2.0650 | 2.5444 | 1.0197 | 3.2586 | | 1.7503 | 4.0979 | 3.5700 | H6 | 2.1321 | 3.2427 | 1.0212 | 2.5575 | 1.7503 | | 3.5700 | 2.4070 | H7 | 2.0650 | 2.5444 | 3.2586 | 1.0197 | 4.0979 | 3.5700 | | 1.7503 | H8 | 2.1321 | 3.2427 | 2.5575 | 1.0212 | 3.5700 | 2.4070 | 1.7503 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
116.230 |
|
C1 |
N3 |
H6 |
122.587 |
C1 |
N4 |
H7 |
116.230 |
|
C1 |
N4 |
H8 |
122.587 |
O2 |
C1 |
N3 |
123.426 |
|
O2 |
C1 |
N4 |
123.426 |
N3 |
C1 |
N4 |
113.147 |
|
H5 |
N3 |
H6 |
118.091 |
H7 |
N4 |
H8 |
118.091 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.749 |
|
|
|
2 |
O |
-0.492 |
|
|
|
3 |
N |
-0.701 |
|
|
|
4 |
N |
-0.701 |
|
|
|
5 |
H |
0.297 |
|
|
|
6 |
H |
0.276 |
|
|
|
7 |
H |
0.297 |
|
|
|
8 |
H |
0.276 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.884 |
3.884 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.850 |
1.352 |
0.000 |
y |
1.352 |
-16.240 |
0.000 |
z |
0.000 |
0.000 |
-23.538 |
|
Traceless |
| x | y | z |
x |
-4.960 |
1.352 |
0.000 |
y |
1.352 |
7.953 |
0.000 |
z |
0.000 |
0.000 |
-2.993 |
|
Polar |
3z2-r2 | -5.985 |
x2-y2 | -8.609 |
xy | 1.352 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.168 |
-0.020 |
0.000 |
y |
-0.020 |
4.504 |
0.000 |
z |
0.000 |
0.000 |
4.610 |
<r2> (average value of r
2) Å
2
<r2> |
70.339 |
(<r2>)1/2 |
8.387 |
Jump to
S1C1
S1C3
Energy calculated at BLYP/3-21G
| hartrees |
Energy at 0K | -223.947711 |
Energy at 298.15K | |
HF Energy | -223.947711 |
Nuclear repulsion energy | 121.488776 |
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 BLYP/3-21G
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' |
3573 |
3553 |
9.97 |
|
|
|
2 |
A' |
3440 |
3421 |
0.36 |
|
|
|
3 |
A' |
1703 |
1693 |
252.04 |
|
|
|
4 |
A' |
1635 |
1626 |
2.79 |
|
|
|
5 |
A' |
1125 |
1119 |
0.75 |
|
|
|
6 |
A' |
910 |
905 |
5.12 |
|
|
|
7 |
A' |
755 |
751 |
64.45 |
|
|
|
8 |
A' |
564 |
561 |
37.00 |
|
|
|
9 |
A' |
471 |
468 |
3.39 |
|
|
|
10 |
A' |
366 |
364 |
605.33 |
|
|
|
11 |
A" |
3569 |
3549 |
31.71 |
|
|
|
12 |
A" |
3426 |
3407 |
14.36 |
|
|
|
13 |
A" |
1611 |
1602 |
139.62 |
|
|
|
14 |
A" |
1360 |
1353 |
264.60 |
|
|
|
15 |
A" |
962 |
957 |
26.14 |
|
|
|
16 |
A" |
533 |
530 |
11.95 |
|
|
|
17 |
A" |
414 |
412 |
0.00 |
|
|
|
18 |
A" |
142i |
141i |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13136.8 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 13064.5 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 BLYP/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.149 |
0.000 |
O2 |
-0.000 |
1.401 |
0.000 |
N3 |
-0.000 |
-0.615 |
1.170 |
N4 |
-0.000 |
-0.615 |
-1.170 |
H5 |
0.001 |
-0.106 |
2.052 |
H6 |
0.000 |
-1.635 |
1.190 |
H7 |
0.001 |
-0.106 |
-2.052 |
H8 |
0.000 |
-1.635 |
-1.190 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.2521 | 1.3976 | 1.3976 | 2.0682 | 2.1441 | 2.0682 | 2.1441 |
O2 | 1.2521 | | 2.3312 | 2.3312 | 2.5463 | 3.2607 | 2.5463 | 3.2607 | N3 | 1.3976 | 2.3312 | | 2.3404 | 1.0185 | 1.0198 | 3.2625 | 2.5708 | N4 | 1.3976 | 2.3312 | 2.3404 | | 3.2625 | 2.5708 | 1.0185 | 1.0198 | H5 | 2.0682 | 2.5463 | 1.0185 | 3.2625 | | 1.7553 | 4.1047 | 3.5844 | H6 | 2.1441 | 3.2607 | 1.0198 | 2.5708 | 1.7553 | | 3.5844 | 2.3795 | H7 | 2.0682 | 2.5463 | 3.2625 | 1.0185 | 4.1047 | 3.5844 | | 1.7553 | H8 | 2.1441 | 3.2607 | 2.5708 | 1.0198 | 3.5844 | 2.3795 | 1.7553 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
116.871 |
|
C1 |
N3 |
H6 |
124.240 |
C1 |
N4 |
H7 |
116.871 |
|
C1 |
N4 |
H8 |
124.240 |
O2 |
C1 |
N3 |
123.143 |
|
O2 |
C1 |
N4 |
123.143 |
N3 |
C1 |
N4 |
113.713 |
|
H5 |
N3 |
H6 |
118.889 |
H7 |
N4 |
H8 |
118.889 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.768 |
|
|
|
2 |
O |
-0.497 |
|
|
|
3 |
N |
-0.709 |
|
|
|
4 |
N |
-0.709 |
|
|
|
5 |
H |
0.299 |
|
|
|
6 |
H |
0.275 |
|
|
|
7 |
H |
0.299 |
|
|
|
8 |
H |
0.275 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.004 |
-4.072 |
0.000 |
4.072 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.032 |
-0.003 |
0.000 |
y |
-0.003 |
-23.161 |
0.000 |
z |
0.000 |
0.000 |
-16.083 |
|
Traceless |
| x | y | z |
x |
-5.410 |
-0.003 |
0.000 |
y |
-0.003 |
-2.603 |
0.000 |
z |
0.000 |
0.000 |
8.013 |
|
Polar |
3z2-r2 | 16.026 |
x2-y2 | -1.871 |
xy | -0.003 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.092 |
-0.000 |
0.000 |
y |
-0.000 |
4.624 |
0.000 |
z |
0.000 |
0.000 |
4.503 |
<r2> (average value of r
2) Å
2
<r2> |
70.311 |
(<r2>)1/2 |
8.385 |
Jump to
S1C1
S1C2
Energy calculated at BLYP/3-21G
| hartrees |
Energy at 0K | -223.947711 |
Energy at 298.15K | |
HF Energy | -223.947711 |
Nuclear repulsion energy | 121.485111 |
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 BLYP/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3573 |
3553 |
9.96 |
|
|
|
2 |
A1 |
3440 |
3421 |
0.37 |
|
|
|
3 |
A1 |
1703 |
1694 |
252.71 |
|
|
|
4 |
A1 |
1635 |
1626 |
2.45 |
|
|
|
5 |
A1 |
1125 |
1119 |
0.73 |
|
|
|
6 |
A1 |
910 |
905 |
5.15 |
|
|
|
7 |
A1 |
471 |
468 |
3.38 |
|
|
|
8 |
A2 |
413 |
411 |
0.00 |
|
|
|
9 |
A2 |
143i |
142i |
0.00 |
|
|
|
10 |
B1 |
755 |
751 |
64.32 |
|
|
|
11 |
B1 |
564 |
560 |
36.70 |
|
|
|
12 |
B1 |
366 |
364 |
605.84 |
|
|
|
13 |
B2 |
3569 |
3550 |
31.71 |
|
|
|
14 |
B2 |
3426 |
3407 |
14.36 |
|
|
|
15 |
B2 |
1611 |
1602 |
139.28 |
|
|
|
16 |
B2 |
1359 |
1352 |
264.64 |
|
|
|
17 |
B2 |
962 |
957 |
26.30 |
|
|
|
18 |
B2 |
533 |
530 |
11.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13135.7 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 13063.4 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 BLYP/3-21G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.149 |
O2 |
0.000 |
0.000 |
1.401 |
N3 |
0.000 |
1.170 |
-0.616 |
N4 |
0.000 |
-1.170 |
-0.616 |
H5 |
0.000 |
2.053 |
-0.107 |
H6 |
0.000 |
1.189 |
-1.635 |
H7 |
0.000 |
-2.053 |
-0.107 |
H8 |
0.000 |
-1.189 |
-1.635 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.2519 | 1.3978 | 1.3978 | 2.0685 | 2.1441 | 2.0685 | 2.1441 |
O2 | 1.2519 | | 2.3314 | 2.3314 | 2.5470 | 3.2606 | 2.5470 | 3.2606 | N3 | 1.3978 | 2.3314 | | 2.3404 | 1.0185 | 1.0198 | 3.2627 | 2.5702 | N4 | 1.3978 | 2.3314 | 2.3404 | | 3.2627 | 2.5702 | 1.0185 | 1.0198 | H5 | 2.0685 | 2.5470 | 1.0185 | 3.2627 | | 1.7552 | 4.1053 | 3.5839 | H6 | 2.1441 | 3.2606 | 1.0198 | 2.5702 | 1.7552 | | 3.5839 | 2.3783 | H7 | 2.0685 | 2.5470 | 3.2627 | 1.0185 | 4.1053 | 3.5839 | | 1.7552 | H8 | 2.1441 | 3.2606 | 2.5702 | 1.0198 | 3.5839 | 2.3783 | 1.7552 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
116.891 |
|
C1 |
N3 |
H6 |
124.221 |
C1 |
N4 |
H7 |
116.891 |
|
C1 |
N4 |
H8 |
124.221 |
O2 |
C1 |
N3 |
123.158 |
|
O2 |
C1 |
N4 |
123.158 |
N3 |
C1 |
N4 |
113.685 |
|
H5 |
N3 |
H6 |
118.888 |
H7 |
N4 |
H8 |
118.888 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.768 |
|
|
|
2 |
O |
-0.497 |
|
|
|
3 |
N |
-0.709 |
|
|
|
4 |
N |
-0.709 |
|
|
|
5 |
H |
0.299 |
|
|
|
6 |
H |
0.275 |
|
|
|
7 |
H |
0.299 |
|
|
|
8 |
H |
0.275 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-4.071 |
4.071 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.032 |
0.000 |
0.000 |
y |
0.000 |
-16.085 |
0.000 |
z |
0.000 |
0.000 |
-23.161 |
|
Traceless |
| x | y | z |
x |
-5.410 |
0.000 |
0.000 |
y |
0.000 |
8.012 |
0.000 |
z |
0.000 |
0.000 |
-2.602 |
|
Polar |
3z2-r2 | -5.205 |
x2-y2 | -8.948 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.092 |
0.000 |
0.000 |
y |
0.000 |
4.503 |
0.000 |
z |
0.000 |
0.000 |
4.624 |
<r2> (average value of r
2) Å
2
<r2> |
70.316 |
(<r2>)1/2 |
8.385 |