Jump to
S1C2
Energy calculated at B2PLYP=FULL/STO-3G
| hartrees |
Energy at 0K | -241.451255 |
Energy at 298.15K | |
HF Energy | -241.373660 |
Nuclear repulsion energy | 118.542661 |
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 B2PLYP=FULL/STO-3G
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' |
4008 |
4008 |
14.01 |
|
|
|
2 |
A' |
3803 |
3803 |
17.05 |
|
|
|
3 |
A' |
3783 |
3783 |
43.00 |
|
|
|
4 |
A' |
1932 |
1932 |
130.54 |
|
|
|
5 |
A' |
1715 |
1715 |
39.12 |
|
|
|
6 |
A' |
1518 |
1518 |
41.12 |
|
|
|
7 |
A' |
1328 |
1328 |
211.24 |
|
|
|
8 |
A' |
1071 |
1071 |
16.78 |
|
|
|
9 |
A' |
946 |
946 |
7.52 |
|
|
|
10 |
A' |
510 |
510 |
18.76 |
|
|
|
11 |
A' |
433 |
433 |
5.63 |
|
|
|
12 |
A" |
642 |
642 |
13.04 |
|
|
|
13 |
A" |
553 |
553 |
64.20 |
|
|
|
14 |
A" |
445 |
445 |
15.38 |
|
|
|
15 |
A" |
514i |
514i |
285.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11085.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11085.1 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 B2PLYP=FULL/STO-3G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.157 |
0.000 |
O2 |
-0.092 |
1.407 |
0.000 |
N3 |
1.186 |
-0.621 |
0.000 |
O4 |
-1.115 |
-0.743 |
0.000 |
H5 |
2.109 |
-0.161 |
0.000 |
H6 |
1.145 |
-1.652 |
0.000 |
H7 |
-1.895 |
-0.085 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
C1 | | 1.2532 | 1.4180 | 1.4330 | 2.1324 | 2.1407 | 1.9107 |
O2 | 1.2532 | | 2.3966 | 2.3809 | 2.7021 | 3.2993 | 2.3403 | N3 | 1.4180 | 2.3966 | | 2.3039 | 1.0311 | 1.0318 | 3.1271 | O4 | 1.4330 | 2.3809 | 2.3039 | | 3.2757 | 2.4357 | 1.0207 | H5 | 2.1324 | 2.7021 | 1.0311 | 3.2757 | | 1.7751 | 4.0045 | H6 | 2.1407 | 3.2993 | 1.0318 | 2.4357 | 1.7751 | | 3.4201 | H7 | 1.9107 | 2.3403 | 3.1271 | 1.0207 | 4.0045 | 3.4201 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
120.258 |
|
C1 |
N3 |
H6 |
121.001 |
C1 |
O4 |
H7 |
100.944 |
|
O2 |
C1 |
N3 |
127.482 |
O2 |
C1 |
O4 |
124.696 |
|
N3 |
C1 |
O4 |
107.822 |
H5 |
N3 |
H6 |
118.741 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULL/STO-3G
| hartrees |
Energy at 0K | -241.455443 |
Energy at 298.15K | -241.459913 |
HF Energy | -241.376114 |
Nuclear repulsion energy | 117.984959 |
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 B2PLYP=FULL/STO-3G
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 |
3835 |
3835 |
0.12 |
|
|
|
2 |
A |
3799 |
3799 |
12.80 |
|
|
|
3 |
A |
3633 |
3633 |
5.48 |
|
|
|
4 |
A |
1916 |
1916 |
91.03 |
|
|
|
5 |
A |
1794 |
1794 |
16.43 |
|
|
|
6 |
A |
1519 |
1519 |
40.78 |
|
|
|
7 |
A |
1354 |
1354 |
81.29 |
|
|
|
8 |
A |
1161 |
1161 |
79.79 |
|
|
|
9 |
A |
947 |
947 |
24.49 |
|
|
|
10 |
A |
732 |
732 |
225.58 |
|
|
|
11 |
A |
601 |
601 |
60.03 |
|
|
|
12 |
A |
556 |
556 |
75.24 |
|
|
|
13 |
A |
508 |
508 |
16.27 |
|
|
|
14 |
A |
449 |
449 |
0.79 |
|
|
|
15 |
A |
316 |
316 |
39.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11559.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11559.5 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 B2PLYP=FULL/STO-3G
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.062 |
0.143 |
0.001 |
O2 |
-0.608 |
1.269 |
0.010 |
N3 |
1.367 |
-0.144 |
-0.120 |
O4 |
-0.763 |
-1.099 |
0.005 |
H5 |
1.916 |
0.625 |
0.335 |
H6 |
1.590 |
-1.045 |
0.370 |
H7 |
-1.734 |
-0.785 |
0.004 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
C1 | | 1.2517 | 1.4624 | 1.4262 | 2.0636 | 2.0681 | 1.9122 |
O2 | 1.2517 | | 2.4319 | 2.3737 | 2.6255 | 3.2118 | 2.3427 | N3 | 1.4624 | 2.4319 | | 2.3373 | 1.0488 | 1.0491 | 3.1688 | O4 | 1.4262 | 2.3737 | 2.3373 | | 3.2030 | 2.3819 | 1.0211 | H5 | 2.0636 | 2.6255 | 1.0488 | 3.2030 | | 1.7013 | 3.9273 | H6 | 2.0681 | 3.2118 | 1.0491 | 2.3819 | 1.7013 | | 3.3547 | H7 | 1.9122 | 2.3427 | 3.1688 | 1.0211 | 3.9273 | 3.3547 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
109.412 |
|
C1 |
N3 |
H6 |
109.766 |
C1 |
O4 |
H7 |
101.484 |
|
O2 |
C1 |
N3 |
127.105 |
O2 |
C1 |
O4 |
124.724 |
|
N3 |
C1 |
O4 |
108.013 |
H5 |
N3 |
H6 |
108.371 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability