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S1C2
Vibrational Frequencies calculated at BLYP/aug-cc-pVDZ
Geometric Data calculated at BLYP/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at BLYP/aug-cc-pVDZ
| hartrees |
Energy at 0K | -247.212825 |
Energy at 298.15K | -247.218278 |
HF Energy | -247.212825 |
Nuclear repulsion energy | 157.683217 |
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/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 |
3068 |
3062 |
14.80 |
|
|
|
2 |
A |
3023 |
3017 |
3.80 |
|
|
|
3 |
A |
2982 |
2977 |
32.47 |
|
|
|
4 |
A |
2918 |
2913 |
47.93 |
|
|
|
5 |
A |
2909 |
2903 |
31.34 |
|
|
|
6 |
A |
2234 |
2230 |
0.01 |
|
|
|
7 |
A |
1434 |
1431 |
9.23 |
|
|
|
8 |
A |
1420 |
1417 |
7.72 |
|
|
|
9 |
A |
1408 |
1405 |
2.50 |
|
|
|
10 |
A |
1399 |
1397 |
2.54 |
|
|
|
11 |
A |
1315 |
1312 |
12.16 |
|
|
|
12 |
A |
1247 |
1245 |
4.95 |
|
|
|
13 |
A |
1154 |
1152 |
10.30 |
|
|
|
14 |
A |
1121 |
1119 |
2.91 |
|
|
|
15 |
A |
1058 |
1056 |
122.02 |
|
|
|
16 |
A |
980 |
978 |
9.99 |
|
|
|
17 |
A |
876 |
874 |
33.05 |
|
|
|
18 |
A |
855 |
853 |
14.49 |
|
|
|
19 |
A |
567 |
566 |
1.60 |
|
|
|
20 |
A |
374 |
373 |
2.89 |
|
|
|
21 |
A |
334 |
334 |
0.77 |
|
|
|
22 |
A |
234 |
234 |
9.66 |
|
|
|
23 |
A |
165 |
164 |
3.02 |
|
|
|
24 |
A |
106 |
106 |
8.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16589.1 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 16557.6 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 BLYP/aug-cc-pVDZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.601 |
-0.777 |
0.139 |
O2 |
1.089 |
0.444 |
-0.442 |
C3 |
-0.079 |
0.939 |
0.212 |
C4 |
-1.265 |
0.056 |
0.039 |
N5 |
-2.185 |
-0.659 |
-0.099 |
H6 |
2.530 |
-1.004 |
-0.407 |
H7 |
0.884 |
-1.614 |
0.018 |
H8 |
1.828 |
-0.636 |
1.217 |
H9 |
-0.296 |
1.923 |
-0.240 |
H10 |
0.093 |
1.082 |
1.302 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
C3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 | | 1.4458 | 2.4036 | 2.9867 | 3.7955 | 1.1015 | 1.1082 | 1.1103 | 3.3224 | 2.6615 |
O2 | 1.4458 | | 1.4284 | 2.4342 | 3.4719 | 2.0431 | 2.1182 | 2.1122 | 2.0373 | 2.1077 | C3 | 2.4036 | 1.4284 | | 1.4886 | 2.6615 | 3.3126 | 2.7359 | 2.6696 | 1.1046 | 1.1125 | C4 | 2.9867 | 2.4342 | 1.4886 | | 1.1730 | 3.9661 | 2.7220 | 3.3809 | 2.1220 | 2.1192 | N5 | 3.7955 | 3.4719 | 2.6615 | 1.1730 | | 4.7380 | 3.2166 | 4.2227 | 3.2020 | 3.1904 | H6 | 1.1015 | 2.0431 | 3.3126 | 3.9661 | 4.7380 | | 1.8060 | 1.8075 | 4.0731 | 3.6352 | H7 | 1.1082 | 2.1182 | 2.7359 | 2.7220 | 3.2166 | 1.8060 | | 1.8118 | 3.7379 | 3.0886 | H8 | 1.1103 | 2.1122 | 2.6696 | 3.3809 | 4.2227 | 1.8075 | 1.8118 | | 3.6308 | 2.4424 | H9 | 3.3224 | 2.0373 | 1.1046 | 2.1220 | 3.2020 | 4.0731 | 3.7379 | 3.6308 | | 1.7999 | H10 | 2.6615 | 2.1077 | 1.1125 | 2.1192 | 3.1904 | 3.6352 | 3.0886 | 2.4424 | 1.7999 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
C3 |
113.496 |
|
O2 |
C1 |
H6 |
105.867 |
O2 |
C1 |
H7 |
111.386 |
|
O2 |
C1 |
H8 |
110.767 |
O2 |
C3 |
C4 |
113.112 |
|
O2 |
C3 |
H9 |
106.388 |
O2 |
C3 |
H10 |
111.495 |
|
C3 |
C4 |
N5 |
178.841 |
C4 |
C3 |
H9 |
108.930 |
|
C4 |
C3 |
H10 |
108.250 |
H6 |
C1 |
H7 |
109.633 |
|
H6 |
C1 |
H8 |
109.616 |
H7 |
C1 |
H8 |
109.504 |
|
H9 |
C3 |
H10 |
108.548 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.234 |
|
|
|
2 |
O |
-0.465 |
|
|
|
3 |
C |
1.213 |
|
|
|
4 |
C |
-0.025 |
|
|
|
5 |
N |
-0.195 |
|
|
|
6 |
H |
-0.468 |
|
|
|
7 |
H |
-0.276 |
|
|
|
8 |
H |
-0.266 |
|
|
|
9 |
H |
-0.452 |
|
|
|
10 |
H |
-0.301 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.616 |
1.304 |
1.390 |
3.237 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.267 |
-5.698 |
0.596 |
y |
-5.698 |
-28.955 |
0.619 |
z |
0.596 |
0.619 |
-30.615 |
|
Traceless |
| x | y | z |
x |
-7.481 |
-5.698 |
0.596 |
y |
-5.698 |
4.986 |
0.619 |
z |
0.596 |
0.619 |
2.496 |
|
Polar |
3z2-r2 | 4.991 |
x2-y2 | -8.311 |
xy | -5.698 |
xz | 0.596 |
yz | 0.619 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.867 |
0.404 |
0.159 |
y |
0.404 |
7.237 |
0.161 |
z |
0.159 |
0.161 |
6.102 |
<r2> (average value of r
2) Å
2
<r2> |
126.582 |
(<r2>)1/2 |
11.251 |