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 | yes | D3D | 1A1G |
hartrees | |
---|---|
Energy at 0K | -683.088687 |
Energy at 298.15K | |
HF Energy | -683.088687 |
Nuclear repulsion energy | 820.253774 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1g | 3523 | 3380 | 0.00 | |||
2 | A1g | 3030 | 2907 | 0.00 | |||
3 | A1g | 1430 | 1372 | 0.00 | |||
4 | A1g | 1369 | 1314 | 0.00 | |||
5 | A1g | 1169 | 1121 | 0.00 | |||
6 | A1g | 1000 | 959 | 0.00 | |||
7 | A1g | 436 | 419 | 0.00 | |||
8 | A1g | 125 | 120 | 0.00 | |||
9 | A1u | 1345 | 1290 | 0.00 | |||
10 | A1u | 1005 | 965 | 0.00 | |||
11 | A1u | 307 | 295 | 0.00 | |||
12 | A1u | 84 | 80 | 0.00 | |||
13 | A2g | 1204 | 1155 | 0.00 | |||
14 | A2g | 617 | 592 | 0.00 | |||
15 | A2g | 134i | 129i | 0.00 | |||
16 | A2u | 3522 | 3379 | 5.00 | |||
17 | A2u | 3067 | 2943 | 131.92 | |||
18 | A2u | 1438 | 1380 | 53.77 | |||
19 | A2u | 1313 | 1260 | 0.01 | |||
20 | A2u | 1095 | 1050 | 23.44 | |||
21 | A2u | 568 | 545 | 0.12 | |||
22 | A2u | 216 | 207 | 24.58 | |||
23 | Eg | 3522 | 3379 | 0.00 | |||
23 | Eg | 3522 | 3379 | 0.00 | |||
24 | Eg | 3040 | 2916 | 0.00 | |||
24 | Eg | 3040 | 2916 | 0.00 | |||
25 | Eg | 1427 | 1369 | 0.00 | |||
25 | Eg | 1427 | 1369 | 0.00 | |||
26 | Eg | 1389 | 1332 | 0.00 | |||
26 | Eg | 1389 | 1332 | 0.00 | |||
27 | Eg | 1242 | 1192 | 0.00 | |||
27 | Eg | 1242 | 1192 | 0.00 | |||
28 | Eg | 1104 | 1060 | 0.00 | |||
28 | Eg | 1104 | 1060 | 0.00 | |||
29 | Eg | 978 | 938 | 0.00 | |||
29 | Eg | 978 | 938 | 0.00 | |||
30 | Eg | 398 | 382 | 0.00 | |||
30 | Eg | 398 | 382 | 0.00 | |||
31 | Eg | 360 | 346 | 0.00 | |||
31 | Eg | 360 | 346 | 0.00 | |||
32 | Eg | 289 | 277 | 0.00 | |||
32 | Eg | 289 | 277 | 0.00 | |||
33 | Eg | 60 | 57 | 0.00 | |||
33 | Eg | 60 | 57 | 0.00 | |||
34 | Eu | 3522 | 3379 | 13.31 | |||
34 | Eu | 3522 | 3379 | 13.31 | |||
35 | Eu | 3023 | 2901 | 0.21 | |||
35 | Eu | 3023 | 2901 | 0.21 | |||
36 | Eu | 1407 | 1350 | 88.23 | |||
36 | Eu | 1407 | 1349 | 88.24 | |||
37 | Eu | 1393 | 1337 | 39.00 | |||
37 | Eu | 1393 | 1337 | 39.01 | |||
38 | Eu | 1214 | 1165 | 76.90 | |||
38 | Eu | 1214 | 1165 | 76.89 | |||
39 | Eu | 1127 | 1082 | 108.16 | |||
39 | Eu | 1127 | 1082 | 108.14 | |||
40 | Eu | 951 | 912 | 239.12 | |||
40 | Eu | 951 | 912 | 239.15 | |||
41 | Eu | 616 | 591 | 6.57 | |||
41 | Eu | 616 | 591 | 6.57 | |||
42 | Eu | 284 | 272 | 94.56 | |||
42 | Eu | 284 | 272 | 94.53 | |||
43 | Eu | 154 | 148 | 337.40 | |||
43 | Eu | 154 | 148 | 337.39 | |||
44 | Eu | 73 | 70 | 15.95 | |||
44 | Eu | 73 | 70 | 15.96 |
A | B | C |
---|---|---|
0.03222 | 0.03222 | 0.01682 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.266 | 0.731 | 0.243 |
C2 | 0.000 | -1.462 | 0.243 |
C3 | 1.266 | 0.731 | 0.243 |
C4 | 0.000 | 1.462 | -0.243 |
C5 | -1.266 | -0.731 | -0.243 |
C6 | 1.266 | -0.731 | -0.243 |
O7 | -2.468 | 1.425 | -0.093 |
O8 | 0.000 | -2.850 | -0.093 |
O9 | 2.468 | 1.425 | -0.093 |
O10 | 0.000 | 2.850 | 0.093 |
O11 | -2.468 | -1.425 | 0.093 |
O12 | 2.468 | -1.425 | 0.093 |
H13 | -1.251 | 0.722 | 1.344 |
H14 | 0.000 | -1.445 | 1.344 |
H15 | 1.251 | 0.722 | 1.344 |
H16 | 0.000 | 1.445 | -1.344 |
H17 | -1.251 | -0.722 | -1.344 |
H18 | 1.251 | -0.722 | -1.344 |
H19 | -2.566 | 1.481 | -1.071 |
H20 | 0.000 | -2.963 | -1.071 |
H21 | 2.566 | 1.481 | -1.071 |
H22 | 0.000 | 2.963 | 1.071 |
H23 | -2.566 | -1.481 | 1.071 |
H24 | 2.566 | -1.481 | 1.071 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | O8 | O9 | O10 | O11 | O12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | H23 | H24 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.5328 | 2.5328 | 1.5411 | 1.5411 | 2.9648 | 1.4280 | 3.8134 | 3.8134 | 2.4730 | 2.4730 | 4.3149 | 1.1010 | 2.7478 | 2.7478 | 2.1524 | 2.1524 | 3.3122 | 1.9948 | 4.1204 | 4.1204 | 2.6963 | 2.6963 | 4.5020 | C2 | 2.5328 | 2.5328 | 2.9648 | 1.5411 | 1.5411 | 3.8134 | 1.4280 | 3.8134 | 4.3149 | 2.4730 | 2.4730 | 2.7478 | 1.1010 | 2.7478 | 3.3122 | 2.1524 | 2.1524 | 4.1204 | 1.9948 | 4.1204 | 4.5020 | 2.6963 | 2.6963 | C3 | 2.5328 | 2.5328 | 1.5411 | 2.9648 | 1.5411 | 3.8134 | 3.8134 | 1.4280 | 2.4730 | 4.3149 | 2.4730 | 2.7478 | 2.7478 | 1.1010 | 2.1524 | 3.3122 | 2.1524 | 4.1204 | 4.1204 | 1.9948 | 2.6963 | 4.5020 | 2.6963 | C4 | 1.5411 | 2.9648 | 1.5411 | 2.5328 | 2.5328 | 2.4730 | 4.3149 | 2.4730 | 1.4280 | 3.8134 | 3.8134 | 2.1524 | 3.3122 | 2.1524 | 1.1010 | 2.7478 | 2.7478 | 2.6963 | 4.5020 | 2.6963 | 1.9948 | 4.1204 | 4.1204 | C5 | 1.5411 | 1.5411 | 2.9648 | 2.5328 | 2.5328 | 2.4730 | 2.4730 | 4.3149 | 3.8134 | 1.4280 | 3.8134 | 2.1524 | 2.1524 | 3.3122 | 2.7478 | 1.1010 | 2.7478 | 2.6963 | 2.6963 | 4.5020 | 4.1204 | 1.9948 | 4.1204 | C6 | 2.9648 | 1.5411 | 1.5411 | 2.5328 | 2.5328 | 4.3149 | 2.4730 | 2.4730 | 3.8134 | 3.8134 | 1.4280 | 3.3122 | 2.1524 | 2.1524 | 2.7478 | 2.7478 | 1.1010 | 4.5020 | 2.6963 | 2.6963 | 4.1204 | 4.1204 | 1.9948 | O7 | 1.4280 | 3.8134 | 3.8134 | 2.4730 | 2.4730 | 4.3149 | 4.9364 | 4.9364 | 2.8561 | 2.8561 | 5.7031 | 2.0104 | 4.0490 | 4.0490 | 2.7670 | 2.7670 | 4.4732 | 0.9840 | 5.1285 | 5.1285 | 3.1326 | 3.1326 | 5.9284 | O8 | 3.8134 | 1.4280 | 3.8134 | 4.3149 | 2.4730 | 2.4730 | 4.9364 | 4.9364 | 5.7031 | 2.8561 | 2.8561 | 4.0490 | 2.0104 | 4.0490 | 4.4732 | 2.7670 | 2.7670 | 5.1285 | 0.9840 | 5.1285 | 5.9284 | 3.1326 | 3.1326 | O9 | 3.8134 | 3.8134 | 1.4280 | 2.4730 | 4.3149 | 2.4730 | 4.9364 | 4.9364 | 2.8561 | 5.7031 | 2.8561 | 4.0490 | 4.0490 | 2.0104 | 2.7670 | 4.4732 | 2.7670 | 5.1285 | 5.1285 | 0.9840 | 3.1326 | 5.9284 | 3.1326 | O10 | 2.4730 | 4.3149 | 2.4730 | 1.4280 | 3.8134 | 3.8134 | 2.8561 | 5.7031 | 2.8561 | 4.9364 | 4.9364 | 2.7670 | 4.4732 | 2.7670 | 2.0104 | 4.0490 | 4.0490 | 3.1326 | 5.9284 | 3.1326 | 0.9840 | 5.1285 | 5.1285 | O11 | 2.4730 | 2.4730 | 4.3149 | 3.8134 | 1.4280 | 3.8134 | 2.8561 | 2.8561 | 5.7031 | 4.9364 | 4.9364 | 2.7670 | 2.7670 | 4.4732 | 4.0490 | 2.0104 | 4.0490 | 3.1326 | 3.1326 | 5.9284 | 5.1285 | 0.9840 | 5.1285 | O12 | 4.3149 | 2.4730 | 2.4730 | 3.8134 | 3.8134 | 1.4280 | 5.7031 | 2.8561 | 2.8561 | 4.9364 | 4.9364 | 4.4732 | 2.7670 | 2.7670 | 4.0490 | 4.0490 | 2.0104 | 5.9284 | 3.1326 | 3.1326 | 5.1285 | 5.1285 | 0.9840 | H13 | 1.1010 | 2.7478 | 2.7478 | 2.1524 | 2.1524 | 3.3122 | 2.0104 | 4.0490 | 4.0490 | 2.7670 | 2.7670 | 4.4732 | 2.5024 | 2.5024 | 3.0519 | 3.0519 | 3.9467 | 2.8527 | 4.5804 | 4.5804 | 2.5807 | 2.5807 | 4.4161 | H14 | 2.7478 | 1.1010 | 2.7478 | 3.3122 | 2.1524 | 2.1524 | 4.0490 | 2.0104 | 4.0490 | 4.4732 | 2.7670 | 2.7670 | 2.5024 | 2.5024 | 3.9467 | 3.0519 | 3.0519 | 4.5804 | 2.8527 | 4.5804 | 4.4161 | 2.5807 | 2.5807 | H15 | 2.7478 | 2.7478 | 1.1010 | 2.1524 | 3.3122 | 2.1524 | 4.0490 | 4.0490 | 2.0104 | 2.7670 | 4.4732 | 2.7670 | 2.5024 | 2.5024 | 3.0519 | 3.9467 | 3.0519 | 4.5804 | 4.5804 | 2.8527 | 2.5807 | 4.4161 | 2.5807 | H16 | 2.1524 | 3.3122 | 2.1524 | 1.1010 | 2.7478 | 2.7478 | 2.7670 | 4.4732 | 2.7670 | 2.0104 | 4.0490 | 4.0490 | 3.0519 | 3.9467 | 3.0519 | 2.5024 | 2.5024 | 2.5807 | 4.4161 | 2.5807 | 2.8527 | 4.5804 | 4.5804 | H17 | 2.1524 | 2.1524 | 3.3122 | 2.7478 | 1.1010 | 2.7478 | 2.7670 | 2.7670 | 4.4732 | 4.0490 | 2.0104 | 4.0490 | 3.0519 | 3.0519 | 3.9467 | 2.5024 | 2.5024 | 2.5807 | 2.5807 | 4.4161 | 4.5804 | 2.8527 | 4.5804 | H18 | 3.3122 | 2.1524 | 2.1524 | 2.7478 | 2.7478 | 1.1010 | 4.4732 | 2.7670 | 2.7670 | 4.0490 | 4.0490 | 2.0104 | 3.9467 | 3.0519 | 3.0519 | 2.5024 | 2.5024 | 4.4161 | 2.5807 | 2.5807 | 4.5804 | 4.5804 | 2.8527 | H19 | 1.9948 | 4.1204 | 4.1204 | 2.6963 | 2.6963 | 4.5020 | 0.9840 | 5.1285 | 5.1285 | 3.1326 | 3.1326 | 5.9284 | 2.8527 | 4.5804 | 4.5804 | 2.5807 | 2.5807 | 4.4161 | 5.1320 | 5.1320 | 3.6561 | 3.6561 | 6.3011 | H20 | 4.1204 | 1.9948 | 4.1204 | 4.5020 | 2.6963 | 2.6963 | 5.1285 | 0.9840 | 5.1285 | 5.9284 | 3.1326 | 3.1326 | 4.5804 | 2.8527 | 4.5804 | 4.4161 | 2.5807 | 2.5807 | 5.1320 | 5.1320 | 6.3011 | 3.6561 | 3.6561 | H21 | 4.1204 | 4.1204 | 1.9948 | 2.6963 | 4.5020 | 2.6963 | 5.1285 | 5.1285 | 0.9840 | 3.1326 | 5.9284 | 3.1326 | 4.5804 | 4.5804 | 2.8527 | 2.5807 | 4.4161 | 2.5807 | 5.1320 | 5.1320 | 3.6561 | 6.3011 | 3.6561 | H22 | 2.6963 | 4.5020 | 2.6963 | 1.9948 | 4.1204 | 4.1204 | 3.1326 | 5.9284 | 3.1326 | 0.9840 | 5.1285 | 5.1285 | 2.5807 | 4.4161 | 2.5807 | 2.8527 | 4.5804 | 4.5804 | 3.6561 | 6.3011 | 3.6561 | 5.1320 | 5.1320 | H23 | 2.6963 | 2.6963 | 4.5020 | 4.1204 | 1.9948 | 4.1204 | 3.1326 | 3.1326 | 5.9284 | 5.1285 | 0.9840 | 5.1285 | 2.5807 | 2.5807 | 4.4161 | 4.5804 | 2.8527 | 4.5804 | 3.6561 | 3.6561 | 6.3011 | 5.1320 | 5.1320 | H24 | 4.5020 | 2.6963 | 2.6963 | 4.1204 | 4.1204 | 1.9948 | 5.9284 | 3.1326 | 3.1326 | 5.1285 | 5.1285 | 0.9840 | 4.4161 | 2.5807 | 2.5807 | 4.5804 | 4.5804 | 2.8527 | 6.3011 | 3.6561 | 3.6561 | 5.1320 | 5.1320 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | C3 | 110.518 | C1 | C4 | O10 | 112.743 | |
C1 | C4 | H16 | 107.945 | C1 | C5 | C2 | 110.518 | |
C1 | C5 | O11 | 112.743 | C1 | C5 | H17 | 107.945 | |
C1 | O7 | H19 | 110.229 | C2 | C5 | O11 | 112.743 | |
C2 | C5 | H17 | 107.945 | C2 | C6 | C3 | 110.518 | |
C2 | C6 | O12 | 112.743 | C2 | C6 | H18 | 107.945 | |
C2 | O8 | H20 | 110.229 | C3 | C4 | O10 | 112.743 | |
C3 | C4 | H16 | 107.945 | C3 | C6 | O12 | 112.743 | |
C3 | C6 | H18 | 107.945 | C3 | O9 | H21 | 110.229 | |
C4 | C1 | C5 | 110.518 | C4 | C1 | O7 | 112.743 | |
C4 | C1 | H13 | 107.945 | C4 | C3 | C6 | 110.518 | |
C4 | C3 | O9 | 112.743 | C4 | C3 | H15 | 107.945 | |
C4 | O10 | H22 | 110.229 | C5 | C1 | O7 | 112.743 | |
C5 | C1 | H13 | 107.945 | C5 | C2 | C6 | 110.518 | |
C5 | C2 | O8 | 112.743 | C5 | C2 | H14 | 107.945 | |
C5 | O11 | H23 | 110.229 | C6 | C2 | O8 | 112.743 | |
C6 | C2 | H14 | 107.945 | C6 | C3 | O9 | 112.743 | |
C6 | C3 | H15 | 107.945 | C6 | O12 | H24 | 110.229 | |
O7 | C1 | H13 | 104.553 | O8 | C2 | H14 | 104.553 | |
O9 | C3 | H15 | 104.553 | O10 | C4 | H16 | 104.553 | |
O11 | C5 | H17 | 104.553 | O12 | C6 | H18 | 104.553 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.025 | |||
2 | C | -0.025 | |||
3 | C | -0.025 | |||
4 | C | -0.025 | |||
5 | C | -0.025 | |||
6 | C | -0.025 | |||
7 | O | -0.541 | |||
8 | O | -0.541 | |||
9 | O | -0.541 | |||
10 | O | -0.541 | |||
11 | O | -0.541 | |||
12 | O | -0.541 | |||
13 | H | 0.214 | |||
14 | H | 0.214 | |||
15 | H | 0.214 | |||
16 | H | 0.214 | |||
17 | H | 0.214 | |||
18 | H | 0.214 | |||
19 | H | 0.353 | |||
20 | H | 0.353 | |||
21 | H | 0.353 | |||
22 | H | 0.353 | |||
23 | H | 0.353 | |||
24 | H | 0.353 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.352 | 0.000 | 0.000 |
y | 0.000 | 11.352 | 0.000 |
z | 0.000 | 0.000 | 10.753 |
<r2> | 599.510 |
---|---|
(<r2>)1/2 | 24.485 |