Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -396.751349 |
Energy at 298.15K | -396.761310 |
HF Energy | -396.751349 |
Nuclear repulsion energy | 322.952358 |
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 | 3486 | 3378 | 0.34 | |||
2 | A | 3454 | 3346 | 18.44 | |||
3 | A | 3393 | 3287 | 0.37 | |||
4 | A | 3322 | 3218 | 81.87 | |||
5 | A | 3140 | 3042 | 27.69 | |||
6 | A | 3078 | 2982 | 6.73 | |||
7 | A | 2963 | 2870 | 77.17 | |||
8 | A | 1730 | 1676 | 36.38 | |||
9 | A | 1694 | 1641 | 117.17 | |||
10 | A | 1571 | 1522 | 0.43 | |||
11 | A | 1478 | 1432 | 98.73 | |||
12 | A | 1399 | 1355 | 4.20 | |||
13 | A | 1386 | 1343 | 9.52 | |||
14 | A | 1365 | 1323 | 34.43 | |||
15 | A | 1335 | 1293 | 11.41 | |||
16 | A | 1245 | 1206 | 15.76 | |||
17 | A | 1187 | 1150 | 6.45 | |||
18 | A | 1147 | 1111 | 11.99 | |||
19 | A | 1101 | 1067 | 200.55 | |||
20 | A | 1029 | 997 | 105.51 | |||
21 | A | 1018 | 986 | 27.36 | |||
22 | A | 954 | 924 | 8.55 | |||
23 | A | 791 | 766 | 55.74 | |||
24 | A | 753 | 730 | 214.47 | |||
25 | A | 713 | 691 | 81.15 | |||
26 | A | 677 | 656 | 128.01 | |||
27 | A | 648 | 628 | 152.63 | |||
28 | A | 548 | 531 | 5.70 | |||
29 | A | 522 | 506 | 57.89 | |||
30 | A | 397 | 384 | 9.50 | |||
31 | A | 303 | 293 | 3.30 | |||
32 | A | 281 | 272 | 7.74 | |||
33 | A | 249 | 242 | 4.36 | |||
34 | A | 222 | 215 | 50.85 | |||
35 | A | 167 | 162 | 0.89 | |||
36 | A | 53 | 51 | 0.65 |
A | B | C |
---|---|---|
0.11654 | 0.08017 | 0.05011 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.724 | -0.582 | 0.005 |
O2 | 2.044 | -0.451 | -0.341 |
O3 | 0.253 | -1.587 | 0.540 |
C4 | -0.049 | 0.696 | -0.323 |
C5 | -1.481 | 0.527 | 0.197 |
O6 | -2.118 | -0.623 | -0.388 |
N7 | 0.564 | 1.924 | 0.220 |
H8 | 2.550 | -1.276 | -0.115 |
H9 | -0.084 | 0.782 | -1.415 |
H10 | -1.439 | 0.481 | 1.299 |
H11 | -2.043 | 1.419 | -0.083 |
H12 | -1.668 | -1.426 | -0.023 |
H13 | 1.476 | 2.119 | -0.206 |
H14 | 0.667 | 1.883 | 1.240 |
C1 | O2 | O3 | C4 | C5 | O6 | N7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3715 | 1.2327 | 1.5288 | 2.4751 | 2.8692 | 2.5202 | 1.9578 | 2.1280 | 2.7354 | 3.4162 | 2.5368 | 2.8114 | 2.7579 | O2 | 1.3715 | 2.2974 | 2.3873 | 3.6977 | 4.1664 | 2.8545 | 0.9935 | 2.6842 | 3.9614 | 4.5030 | 3.8518 | 2.6354 | 3.1380 | O3 | 1.2327 | 2.2974 | 2.4593 | 2.7554 | 2.7225 | 3.5396 | 2.4097 | 3.0902 | 2.7777 | 3.8341 | 2.0083 | 3.9734 | 3.5644 | C4 | 1.5288 | 2.3873 | 2.4593 | 1.5323 | 2.4545 | 1.4758 | 3.2693 | 1.0965 | 2.1463 | 2.1350 | 2.6859 | 2.0893 | 2.0894 | C5 | 2.4751 | 3.6977 | 2.7554 | 1.5323 | 1.4386 | 2.4766 | 4.4270 | 2.1479 | 1.1043 | 1.0916 | 1.9739 | 3.3825 | 2.7465 | O6 | 2.8692 | 4.1664 | 2.7225 | 2.4545 | 1.4386 | 3.7482 | 4.7219 | 2.6769 | 2.1277 | 2.0664 | 0.9901 | 4.5244 | 4.0852 | N7 | 2.5202 | 2.8545 | 3.5396 | 1.4758 | 2.4766 | 3.7482 | 3.7813 | 2.0970 | 2.6937 | 2.6728 | 4.0328 | 1.0254 | 1.0268 | H8 | 1.9578 | 0.9935 | 2.4097 | 3.2693 | 4.4270 | 4.7219 | 3.7813 | 3.5867 | 4.5828 | 5.3263 | 4.2225 | 3.5616 | 3.9196 | H9 | 2.1280 | 2.6842 | 3.0902 | 1.0965 | 2.1479 | 2.6769 | 2.0970 | 3.5867 | 3.0483 | 2.4536 | 3.0532 | 2.3844 | 2.9714 | H10 | 2.7354 | 3.9614 | 2.7777 | 2.1463 | 1.1043 | 2.1277 | 2.6937 | 4.5828 | 3.0483 | 1.7764 | 2.3321 | 3.6663 | 2.5303 | H11 | 3.4162 | 4.5030 | 3.8341 | 2.1350 | 1.0916 | 2.0664 | 2.6728 | 5.3263 | 2.4536 | 1.7764 | 2.8706 | 3.5907 | 3.0518 | H12 | 2.5368 | 3.8518 | 2.0083 | 2.6859 | 1.9739 | 0.9901 | 4.0328 | 4.2225 | 3.0532 | 2.3321 | 2.8706 | 4.7420 | 4.2426 | H13 | 2.8114 | 2.6354 | 3.9734 | 2.0893 | 3.3825 | 4.5244 | 1.0254 | 3.5616 | 2.3844 | 3.6663 | 3.5907 | 4.7420 | 1.6737 | H14 | 2.7579 | 3.1380 | 3.5644 | 2.0894 | 2.7465 | 4.0852 | 1.0268 | 3.9196 | 2.9714 | 2.5303 | 3.0518 | 4.2426 | 1.6737 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H8 | 110.733 | C1 | C4 | C5 | 107.911 | |
C1 | C4 | N7 | 114.011 | C1 | C4 | H9 | 107.155 | |
O2 | C1 | O3 | 123.734 | O2 | C1 | C4 | 110.681 | |
O3 | C1 | C4 | 125.555 | C4 | C5 | O6 | 111.377 | |
C4 | C5 | H10 | 107.886 | C4 | C5 | H11 | 107.730 | |
C4 | N7 | H13 | 112.036 | C4 | N7 | H14 | 111.953 | |
C5 | C4 | N7 | 110.820 | C5 | C4 | H9 | 108.445 | |
C5 | O6 | H12 | 107.285 | O6 | C5 | H10 | 112.940 | |
O6 | C5 | H11 | 108.737 | N7 | C4 | H9 | 108.314 | |
H10 | C5 | H11 | 107.992 | H13 | N7 | H14 | 109.289 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.646 | |||
2 | O | -0.549 | |||
3 | O | -0.495 | |||
4 | C | -0.245 | |||
5 | C | -0.132 | |||
6 | O | -0.570 | |||
7 | N | -0.654 | |||
8 | H | 0.376 | |||
9 | H | 0.284 | |||
10 | H | 0.177 | |||
11 | H | 0.244 | |||
12 | H | 0.350 | |||
13 | H | 0.290 | |||
14 | H | 0.279 |
x | y | z | Total | |
---|---|---|---|---|
3.804 | 0.323 | 0.921 | 3.927 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 7.559 | 0.212 | 0.164 |
y | 0.212 | 6.979 | 0.036 |
z | 0.164 | 0.036 | 4.799 |
<r2> | 217.434 |
---|---|
(<r2>)1/2 | 14.746 |