Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | no | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -233.357145 |
Energy at 298.15K | -233.368203 |
HF Energy | -233.357145 |
Nuclear repulsion energy | 188.839500 |
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 | 3080 | 3038 | 30.43 | |||
2 | A1 | 2996 | 2955 | 8.72 | |||
3 | A1 | 2890 | 2850 | 110.16 | |||
4 | A1 | 1505 | 1484 | 0.77 | |||
5 | A1 | 1469 | 1448 | 3.04 | |||
6 | A1 | 1410 | 1391 | 6.85 | |||
7 | A1 | 1360 | 1341 | 0.33 | |||
8 | A1 | 1151 | 1135 | 18.76 | |||
9 | A1 | 1039 | 1025 | 11.68 | |||
10 | A1 | 837 | 826 | 5.30 | |||
11 | A1 | 433 | 427 | 0.02 | |||
12 | A1 | 189 | 186 | 0.66 | |||
13 | A2 | 3081 | 3039 | 0.00 | |||
14 | A2 | 2910 | 2870 | 0.00 | |||
15 | A2 | 1449 | 1429 | 0.00 | |||
16 | A2 | 1253 | 1236 | 0.00 | |||
17 | A2 | 1136 | 1120 | 0.00 | |||
18 | A2 | 799 | 788 | 0.00 | |||
19 | A2 | 248 | 244 | 0.00 | |||
20 | A2 | 108 | 107 | 0.00 | |||
21 | B1 | 3082 | 3039 | 47.38 | |||
22 | B1 | 2905 | 2866 | 139.78 | |||
23 | B1 | 1449 | 1429 | 10.45 | |||
24 | B1 | 1259 | 1241 | 2.42 | |||
25 | B1 | 1170 | 1154 | 11.64 | |||
26 | B1 | 808 | 797 | 1.83 | |||
27 | B1 | 250 | 247 | 1.28 | |||
28 | B1 | 105 | 104 | 3.51 | |||
29 | B2 | 3080 | 3038 | 14.27 | |||
30 | B2 | 2996 | 2955 | 24.79 | |||
31 | B2 | 2876 | 2837 | 13.64 | |||
32 | B2 | 1482 | 1462 | 2.81 | |||
33 | B2 | 1465 | 1445 | 4.23 | |||
34 | B2 | 1374 | 1355 | 36.24 | |||
35 | B2 | 1335 | 1317 | 43.90 | |||
36 | B2 | 1137 | 1121 | 202.09 | |||
37 | B2 | 1071 | 1056 | 4.82 | |||
38 | B2 | 928 | 916 | 4.78 | |||
39 | B2 | 421 | 415 | 3.09 |
A | B | C |
---|---|---|
0.59489 | 0.07421 | 0.06947 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.273 |
C2 | 0.000 | 1.181 | -0.520 |
C3 | 0.000 | -1.181 | -0.520 |
C4 | 0.000 | 2.385 | 0.410 |
C5 | 0.000 | -2.385 | 0.410 |
H6 | 0.893 | 1.201 | -1.185 |
H7 | -0.893 | 1.201 | -1.185 |
H8 | 0.893 | -1.201 | -1.185 |
H9 | -0.893 | -1.201 | -1.185 |
H10 | 0.000 | 3.321 | -0.170 |
H11 | 0.000 | -3.321 | -0.170 |
H12 | -0.892 | 2.374 | 1.056 |
H13 | 0.892 | 2.374 | 1.056 |
H14 | 0.892 | -2.374 | 1.056 |
H15 | -0.892 | -2.374 | 1.056 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4225 | 1.4225 | 2.3887 | 2.3887 | 2.0892 | 2.0892 | 2.0892 | 2.0892 | 3.3507 | 3.3507 | 2.6543 | 2.6543 | 2.6543 | 2.6543 | C2 | 1.4225 | 2.3623 | 1.5210 | 3.6852 | 1.1134 | 1.1134 | 2.6294 | 2.6294 | 2.1686 | 4.5161 | 2.1685 | 2.1685 | 3.9899 | 3.9899 | C3 | 1.4225 | 2.3623 | 3.6852 | 1.5210 | 2.6294 | 2.6294 | 1.1134 | 1.1134 | 4.5161 | 2.1686 | 3.9899 | 3.9899 | 2.1685 | 2.1685 | C4 | 2.3887 | 1.5210 | 3.6852 | 4.7695 | 2.1778 | 2.1778 | 4.0247 | 4.0247 | 1.1016 | 5.7355 | 1.1013 | 1.1013 | 4.8846 | 4.8846 | C5 | 2.3887 | 3.6852 | 1.5210 | 4.7695 | 4.0247 | 4.0247 | 2.1778 | 2.1778 | 5.7355 | 1.1016 | 4.8846 | 4.8846 | 1.1013 | 1.1013 | H6 | 2.0892 | 1.1134 | 2.6294 | 2.1778 | 4.0247 | 1.7854 | 2.4019 | 2.9928 | 2.5147 | 4.7200 | 3.0957 | 2.5296 | 4.2195 | 4.5813 | H7 | 2.0892 | 1.1134 | 2.6294 | 2.1778 | 4.0247 | 1.7854 | 2.9928 | 2.4019 | 2.5147 | 4.7200 | 2.5296 | 3.0957 | 4.5813 | 4.2195 | H8 | 2.0892 | 2.6294 | 1.1134 | 4.0247 | 2.1778 | 2.4019 | 2.9928 | 1.7854 | 4.7200 | 2.5147 | 4.5813 | 4.2195 | 2.5296 | 3.0957 | H9 | 2.0892 | 2.6294 | 1.1134 | 4.0247 | 2.1778 | 2.9928 | 2.4019 | 1.7854 | 4.7200 | 2.5147 | 4.2195 | 4.5813 | 3.0957 | 2.5296 | H10 | 3.3507 | 2.1686 | 4.5161 | 1.1016 | 5.7355 | 2.5147 | 2.5147 | 4.7200 | 4.7200 | 6.6427 | 1.7876 | 1.7876 | 5.8938 | 5.8938 | H11 | 3.3507 | 4.5161 | 2.1686 | 5.7355 | 1.1016 | 4.7200 | 4.7200 | 2.5147 | 2.5147 | 6.6427 | 5.8938 | 5.8938 | 1.7876 | 1.7876 | H12 | 2.6543 | 2.1685 | 3.9899 | 1.1013 | 4.8846 | 3.0957 | 2.5296 | 4.5813 | 4.2195 | 1.7876 | 5.8938 | 1.7837 | 5.0722 | 4.7483 | H13 | 2.6543 | 2.1685 | 3.9899 | 1.1013 | 4.8846 | 2.5296 | 3.0957 | 4.2195 | 4.5813 | 1.7876 | 5.8938 | 1.7837 | 4.7483 | 5.0722 | H14 | 2.6543 | 3.9899 | 2.1685 | 4.8846 | 1.1013 | 4.2195 | 4.5813 | 2.5296 | 3.0957 | 5.8938 | 1.7876 | 5.0722 | 4.7483 | 1.7837 | H15 | 2.6543 | 3.9899 | 2.1685 | 4.8846 | 1.1013 | 4.5813 | 4.2195 | 3.0957 | 2.5296 | 5.8938 | 1.7876 | 4.7483 | 5.0722 | 1.7837 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C4 | 108.442 | O1 | C2 | H6 | 110.347 | |
O1 | C2 | H7 | 110.347 | O1 | C3 | C5 | 108.442 | |
O1 | C3 | H8 | 110.347 | O1 | C3 | H9 | 110.347 | |
C2 | O1 | C3 | 112.264 | C2 | C4 | H10 | 110.544 | |
C2 | C4 | H12 | 110.550 | C2 | C4 | H13 | 110.550 | |
C3 | C5 | H11 | 110.544 | C3 | C5 | H14 | 110.550 | |
C3 | C5 | H15 | 110.550 | C4 | C2 | H6 | 110.560 | |
C4 | C2 | H7 | 110.560 | C5 | C3 | H8 | 110.560 | |
C5 | C3 | H9 | 110.560 | H6 | C2 | H7 | 106.591 | |
H8 | C3 | H9 | 106.591 | H10 | C4 | H12 | 108.482 | |
H10 | C4 | H13 | 108.482 | H11 | C5 | H14 | 108.482 | |
H11 | C5 | H15 | 108.482 | H12 | C4 | H13 | 108.156 | |
H14 | C5 | H15 | 108.156 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.436 | |||
2 | C | 0.030 | |||
3 | C | 0.030 | |||
4 | C | -0.384 | |||
5 | C | -0.384 | |||
6 | H | 0.092 | |||
7 | H | 0.092 | |||
8 | H | 0.092 | |||
9 | H | 0.092 | |||
10 | H | 0.119 | |||
11 | H | 0.119 | |||
12 | H | 0.135 | |||
13 | H | 0.135 | |||
14 | H | 0.135 | |||
15 | H | 0.135 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.927 | 0.927 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.664 | 0.000 | 0.000 |
y | 0.000 | 9.118 | 0.000 |
z | 0.000 | 0.000 | 6.920 |
<r2> | 177.766 |
---|---|
(<r2>)1/2 | 13.333 |