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S1C2
Vibrational Frequencies calculated at CCSD/aug-cc-pVDZ
Geometric Data calculated at CCSD/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD/aug-cc-pVDZ
| hartrees |
Energy at 0K | -207.456024 |
Energy at 298.15K | -207.459348 |
HF Energy | -206.799559 |
Nuclear repulsion energy | 101.162127 |
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 CCSD/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 |
3841 |
3700 |
43.51 |
|
|
|
2 |
A |
3139 |
3024 |
3.68 |
|
|
|
3 |
A |
3061 |
2949 |
21.10 |
|
|
|
4 |
A |
2316 |
2231 |
2.15 |
|
|
|
5 |
A |
1487 |
1433 |
1.91 |
|
|
|
6 |
A |
1424 |
1372 |
49.00 |
|
|
|
7 |
A |
1373 |
1323 |
2.97 |
|
|
|
8 |
A |
1227 |
1182 |
15.16 |
|
|
|
9 |
A |
1097 |
1057 |
94.06 |
|
|
|
10 |
A |
990 |
954 |
17.98 |
|
|
|
11 |
A |
901 |
868 |
17.67 |
|
|
|
12 |
A |
570 |
549 |
1.52 |
|
|
|
13 |
A |
370 |
356 |
47.45 |
|
|
|
14 |
A |
297 |
286 |
88.99 |
|
|
|
15 |
A |
210 |
202 |
11.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11151.5 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 10743.4 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 CCSD/aug-cc-pVDZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.580 |
0.594 |
0.038 |
C2 |
0.832 |
0.111 |
-0.006 |
O3 |
-1.524 |
-0.456 |
-0.111 |
H4 |
-0.723 |
1.156 |
0.979 |
H5 |
-0.742 |
1.284 |
-0.804 |
H6 |
-1.414 |
-1.075 |
0.621 |
N7 |
1.936 |
-0.278 |
-0.015 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
C1 | | 1.4932 | 1.4198 | 1.1051 | 1.1004 | 1.9550 | 2.6638 |
C2 | 1.4932 | | 2.4252 | 2.1167 | 2.1193 | 2.6161 | 1.1708 | O3 | 1.4198 | 2.4252 | | 2.1046 | 2.0290 | 0.9654 | 3.4658 | H4 | 1.1051 | 2.1167 | 2.1046 | | 1.7875 | 2.3630 | 3.1806 | H5 | 1.1004 | 2.1193 | 2.0290 | 1.7875 | | 2.8365 | 3.1998 | H6 | 1.9550 | 2.6161 | 0.9654 | 2.3630 | 2.8365 | | 3.5017 | N7 | 2.6638 | 1.1708 | 3.4658 | 3.1806 | 3.1998 | 3.5017 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N7 |
178.636 |
|
C1 |
O3 |
H6 |
108.590 |
C2 |
C1 |
O3 |
112.696 |
|
C2 |
C1 |
H4 |
108.180 |
C2 |
C1 |
H5 |
108.651 |
|
O3 |
C1 |
H4 |
112.333 |
O3 |
C1 |
H5 |
106.548 |
|
H4 |
C1 |
H5 |
108.286 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability