Jump to
S1C2
Energy calculated at B2PLYP=FULLultrafine/6-31G
| hartrees |
Energy at 0K | -192.759861 |
Energy at 298.15K | |
HF Energy | -192.625322 |
Nuclear repulsion energy | 125.703053 |
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=FULLultrafine/6-31G
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 |
3117 |
3117 |
18.29 |
|
|
|
2 |
A1 |
3100 |
3100 |
10.33 |
|
|
|
3 |
A1 |
1596 |
1596 |
0.10 |
|
|
|
4 |
A1 |
1554 |
1554 |
2.75 |
|
|
|
5 |
A1 |
1380 |
1380 |
0.18 |
|
|
|
6 |
A1 |
1023 |
1023 |
0.00 |
|
|
|
7 |
A1 |
853 |
853 |
12.69 |
|
|
|
8 |
A1 |
790 |
790 |
10.42 |
|
|
|
9 |
A2 |
3153 |
3153 |
0.00 |
|
|
|
10 |
A2 |
1274 |
1274 |
0.00 |
|
|
|
11 |
A2 |
1136 |
1136 |
0.00 |
|
|
|
12 |
A2 |
882 |
882 |
0.00 |
|
|
|
13 |
B1 |
3180 |
3180 |
74.64 |
|
|
|
14 |
B1 |
3147 |
3147 |
31.54 |
|
|
|
15 |
B1 |
1229 |
1229 |
2.24 |
|
|
|
16 |
B1 |
1120 |
1120 |
0.65 |
|
|
|
17 |
B1 |
797 |
797 |
0.73 |
|
|
|
18 |
B1 |
54 |
54 |
5.23 |
|
|
|
19 |
B2 |
3093 |
3093 |
110.08 |
|
|
|
20 |
B2 |
1572 |
1572 |
0.95 |
|
|
|
21 |
B2 |
1328 |
1328 |
13.34 |
|
|
|
22 |
B2 |
1310 |
1310 |
0.91 |
|
|
|
23 |
B2 |
981 |
981 |
12.67 |
|
|
|
24 |
B2 |
919 |
919 |
57.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19293.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19293.2 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=FULLultrafine/6-31G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.107 |
C2 |
0.000 |
0.000 |
-1.077 |
C3 |
0.000 |
1.069 |
0.047 |
C4 |
0.000 |
-1.069 |
0.047 |
H5 |
0.888 |
0.000 |
-1.711 |
H6 |
-0.888 |
0.000 |
-1.711 |
H7 |
0.894 |
1.692 |
0.115 |
H8 |
-0.894 |
1.692 |
0.115 |
H9 |
-0.894 |
-1.692 |
0.115 |
H10 |
0.894 |
-1.692 |
0.115 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
O1 | | 2.1841 | 1.5058 | 1.5058 | 2.9554 | 2.9554 | 2.1559 | 2.1559 | 2.1559 | 2.1559 |
C2 | 2.1841 | | 1.5508 | 1.5508 | 1.0918 | 1.0918 | 2.2548 | 2.2548 | 2.2548 | 2.2548 | C3 | 1.5058 | 1.5508 | | 2.1379 | 2.2412 | 2.2412 | 1.0923 | 1.0923 | 2.9032 | 2.9032 | C4 | 1.5058 | 1.5508 | 2.1379 | | 2.2412 | 2.2412 | 2.9032 | 2.9032 | 1.0923 | 1.0923 | H5 | 2.9554 | 1.0918 | 2.2412 | 2.2412 | | 1.7767 | 2.4901 | 3.0624 | 3.0624 | 2.4901 | H6 | 2.9554 | 1.0918 | 2.2412 | 2.2412 | 1.7767 | | 3.0624 | 2.4901 | 2.4901 | 3.0624 | H7 | 2.1559 | 2.2548 | 1.0923 | 2.9032 | 2.4901 | 3.0624 | | 1.7887 | 3.8281 | 3.3845 | H8 | 2.1559 | 2.2548 | 1.0923 | 2.9032 | 3.0624 | 2.4901 | 1.7887 | | 3.3845 | 3.8281 | H9 | 2.1559 | 2.2548 | 2.9032 | 1.0923 | 3.0624 | 2.4901 | 3.8281 | 3.3845 | | 1.7887 | H10 | 2.1559 | 2.2548 | 2.9032 | 1.0923 | 2.4901 | 3.0624 | 3.3845 | 3.8281 | 1.7887 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C3 |
C2 |
91.199 |
|
O1 |
C3 |
H7 |
111.158 |
O1 |
C3 |
H8 |
111.158 |
|
O1 |
C4 |
C2 |
91.199 |
O1 |
C4 |
H9 |
111.158 |
|
O1 |
C4 |
H10 |
111.158 |
C2 |
C3 |
H7 |
116.025 |
|
C2 |
C3 |
H8 |
116.025 |
C2 |
C4 |
H9 |
116.025 |
|
C2 |
C4 |
H10 |
116.025 |
C3 |
O1 |
C4 |
90.451 |
|
C3 |
C2 |
C4 |
87.151 |
C3 |
C2 |
H5 |
114.907 |
|
C3 |
C2 |
H6 |
114.907 |
C4 |
C2 |
H5 |
114.907 |
|
C4 |
C2 |
H6 |
114.907 |
H5 |
C2 |
H6 |
108.912 |
|
H7 |
C3 |
H8 |
109.929 |
H9 |
C4 |
H10 |
109.929 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULLultrafine/6-31G
| hartrees |
Energy at 0K | -192.759861 |
Energy at 298.15K | |
HF Energy | -192.625313 |
Nuclear repulsion energy | 125.700127 |
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=FULLultrafine/6-31G
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' |
3179 |
3179 |
75.44 |
|
|
|
2 |
A' |
3147 |
3147 |
30.74 |
|
|
|
3 |
A' |
3117 |
3117 |
18.14 |
|
|
|
4 |
A' |
3100 |
3100 |
10.53 |
|
|
|
5 |
A' |
1596 |
1596 |
0.10 |
|
|
|
6 |
A' |
1554 |
1554 |
2.74 |
|
|
|
7 |
A' |
1380 |
1380 |
0.18 |
|
|
|
8 |
A' |
1229 |
1229 |
2.24 |
|
|
|
9 |
A' |
1120 |
1120 |
0.64 |
|
|
|
10 |
A' |
1023 |
1023 |
0.00 |
|
|
|
11 |
A' |
853 |
853 |
12.64 |
|
|
|
12 |
A' |
797 |
797 |
0.75 |
|
|
|
13 |
A' |
790 |
790 |
10.43 |
|
|
|
14 |
A' |
55 |
55 |
5.23 |
|
|
|
15 |
A" |
3153 |
3153 |
0.00 |
|
|
|
16 |
A" |
3093 |
3093 |
110.03 |
|
|
|
17 |
A" |
1572 |
1572 |
0.95 |
|
|
|
18 |
A" |
1328 |
1328 |
13.43 |
|
|
|
19 |
A" |
1310 |
1310 |
0.84 |
|
|
|
20 |
A" |
1274 |
1274 |
0.00 |
|
|
|
21 |
A" |
1135 |
1135 |
0.00 |
|
|
|
22 |
A" |
981 |
981 |
12.30 |
|
|
|
23 |
A" |
918 |
918 |
57.41 |
|
|
|
24 |
A" |
882 |
882 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19293.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19293.3 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=FULLultrafine/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.001 |
-1.108 |
0.000 |
C2 |
-0.000 |
1.076 |
0.000 |
C3 |
-0.000 |
-0.047 |
1.069 |
C4 |
-0.000 |
-0.047 |
-1.069 |
H5 |
0.888 |
1.712 |
0.000 |
H6 |
-0.889 |
1.711 |
0.000 |
H7 |
0.893 |
-0.114 |
1.693 |
H8 |
-0.895 |
-0.116 |
1.691 |
H9 |
0.893 |
-0.114 |
-1.693 |
H10 |
-0.895 |
-0.116 |
-1.691 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
O1 | | 2.1841 | 1.5060 | 1.5060 | 2.9553 | 2.9560 | 2.1562 | 2.1560 | 2.1562 | 2.1560 |
C2 | 2.1841 | | 1.5506 | 1.5506 | 1.0918 | 1.0919 | 2.2547 | 2.2547 | 2.2547 | 2.2547 | C3 | 1.5060 | 1.5506 | | 2.1379 | 2.2413 | 2.2411 | 1.0923 | 1.0923 | 2.9040 | 2.9027 | C4 | 1.5060 | 1.5506 | 2.1379 | | 2.2413 | 2.2411 | 2.9040 | 2.9027 | 1.0923 | 1.0923 | H5 | 2.9553 | 1.0918 | 2.2413 | 2.2413 | | 1.7764 | 2.4902 | 3.0627 | 2.4902 | 3.0627 | H6 | 2.9560 | 1.0919 | 2.2411 | 2.2411 | 1.7764 | | 3.0620 | 2.4899 | 3.0620 | 2.4899 | H7 | 2.1562 | 2.2547 | 1.0923 | 2.9040 | 2.4902 | 3.0620 | | 1.7887 | 3.3864 | 3.8282 | H8 | 2.1560 | 2.2547 | 1.0923 | 2.9027 | 3.0627 | 2.4899 | 1.7887 | | 3.8282 | 3.3828 | H9 | 2.1562 | 2.2547 | 2.9040 | 1.0923 | 2.4902 | 3.0620 | 3.3864 | 3.8282 | | 1.7887 | H10 | 2.1560 | 2.2547 | 2.9027 | 1.0923 | 3.0627 | 2.4899 | 3.8282 | 3.3828 | 1.7887 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C3 |
C2 |
91.199 |
|
O1 |
C3 |
H7 |
111.168 |
O1 |
C3 |
H8 |
111.152 |
|
O1 |
C4 |
C2 |
91.199 |
O1 |
C4 |
H9 |
111.168 |
|
O1 |
C4 |
H10 |
111.152 |
C2 |
C3 |
H7 |
116.029 |
|
C2 |
C3 |
H8 |
116.024 |
C2 |
C4 |
H9 |
116.029 |
|
C2 |
C4 |
H10 |
116.024 |
C3 |
O1 |
C4 |
90.436 |
|
C3 |
C2 |
C4 |
87.166 |
C3 |
C2 |
H5 |
114.924 |
|
C3 |
C2 |
H6 |
114.905 |
C4 |
C2 |
H5 |
114.924 |
|
C4 |
C2 |
H6 |
114.905 |
H5 |
C2 |
H6 |
108.879 |
|
H7 |
C3 |
H8 |
109.925 |
H9 |
C4 |
H10 |
109.925 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability