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 | -307.174646 |
Energy at 298.15K | -307.186374 |
Nuclear repulsion energy | 254.095896 |
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 | 3474 | 3352 | 1.95 | |||
2 | A | 3473 | 3351 | 1.75 | |||
3 | A | 3134 | 3024 | 43.41 | |||
4 | A | 3124 | 3014 | 9.58 | |||
5 | A | 3106 | 2997 | 28.09 | |||
6 | A | 3079 | 2971 | 20.73 | |||
7 | A | 3071 | 2963 | 15.10 | |||
8 | A | 3046 | 2939 | 19.52 | |||
9 | A | 2984 | 2879 | 100.65 | |||
10 | A | 2975 | 2871 | 16.76 | |||
11 | A | 1597 | 1541 | 3.77 | |||
12 | A | 1564 | 1509 | 4.63 | |||
13 | A | 1559 | 1505 | 8.12 | |||
14 | A | 1543 | 1489 | 2.27 | |||
15 | A | 1471 | 1419 | 0.51 | |||
16 | A | 1457 | 1406 | 4.26 | |||
17 | A | 1439 | 1388 | 23.38 | |||
18 | A | 1399 | 1350 | 8.09 | |||
19 | A | 1364 | 1316 | 11.31 | |||
20 | A | 1354 | 1307 | 4.87 | |||
21 | A | 1312 | 1266 | 32.55 | |||
22 | A | 1268 | 1223 | 50.83 | |||
23 | A | 1215 | 1173 | 7.14 | |||
24 | A | 1161 | 1121 | 6.57 | |||
25 | A | 1127 | 1088 | 43.98 | |||
26 | A | 1089 | 1051 | 4.55 | |||
27 | A | 1021 | 985 | 68.57 | |||
28 | A | 1016 | 981 | 1.52 | |||
29 | A | 996 | 961 | 22.87 | |||
30 | A | 948 | 915 | 16.12 | |||
31 | A | 858 | 828 | 8.74 | |||
32 | A | 824 | 795 | 13.43 | |||
33 | A | 491 | 474 | 21.17 | |||
34 | A | 461 | 445 | 1.81 | |||
35 | A | 385 | 372 | 12.15 | |||
36 | A | 335 | 323 | 4.70 | |||
37 | A | 313 | 302 | 146.92 | |||
38 | A | 280 | 270 | 107.86 | |||
39 | A | 249 | 240 | 0.04 | |||
40 | A | 185 | 178 | 6.86 | |||
41 | A | 123 | 119 | 8.08 | |||
42 | A | 101 | 97 | 7.31 |
A | B | C |
---|---|---|
0.24547 | 0.05906 | 0.05096 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.086 | 1.341 | -0.279 |
H2 | 1.936 | 1.778 | -0.001 |
O3 | -2.669 | -0.354 | -0.207 |
H4 | -3.438 | 0.265 | -0.085 |
C5 | 2.235 | -0.839 | -0.083 |
H6 | 2.245 | -0.905 | -1.175 |
H7 | 3.180 | -0.390 | 0.249 |
H8 | 2.169 | -1.848 | 0.338 |
C9 | 1.040 | 0.017 | 0.358 |
H10 | 1.042 | 0.114 | 1.456 |
C11 | -0.297 | -0.582 | -0.086 |
H12 | -0.445 | -1.560 | 0.384 |
H13 | -0.285 | -0.716 | -1.173 |
C14 | -1.470 | 0.333 | 0.270 |
H15 | -1.493 | 0.495 | 1.360 |
H16 | -1.305 | 1.301 | -0.217 |
O1 | H2 | O3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9951 | 4.1207 | 4.6545 | 2.4718 | 2.6810 | 2.7673 | 3.4235 | 1.4699 | 2.1256 | 2.3762 | 3.3464 | 2.6287 | 2.8019 | 3.1714 | 2.3928 | H2 | 0.9951 | 5.0787 | 5.5835 | 2.6352 | 2.9447 | 2.5120 | 3.6489 | 2.0083 | 2.3857 | 3.2497 | 4.1180 | 3.5391 | 3.7094 | 3.9064 | 3.2834 | O3 | 4.1207 | 5.0787 | 0.9947 | 4.9297 | 5.0382 | 5.8667 | 5.0926 | 3.7696 | 4.0934 | 2.3862 | 2.5974 | 2.5975 | 1.4621 | 2.1354 | 2.1443 | H4 | 4.6545 | 5.5835 | 0.9947 | 5.7796 | 5.9032 | 6.6586 | 6.0068 | 4.5063 | 4.7401 | 3.2533 | 3.5362 | 3.4765 | 2.0012 | 2.4341 | 2.3745 | C5 | 2.4718 | 2.6352 | 4.9297 | 5.7796 | 1.0943 | 1.0973 | 1.0952 | 1.5352 | 2.1681 | 2.5450 | 2.8148 | 2.7485 | 3.9019 | 4.2148 | 4.1391 | H6 | 2.6810 | 2.9447 | 5.0382 | 5.9032 | 1.0943 | 1.7802 | 1.7848 | 2.1571 | 3.0673 | 2.7836 | 3.1772 | 2.5365 | 4.1733 | 4.7287 | 4.2877 | H7 | 2.7673 | 2.5120 | 5.8667 | 6.6586 | 1.0973 | 1.7802 | 1.7760 | 2.1814 | 2.5063 | 3.4980 | 3.8116 | 3.7594 | 4.7055 | 4.8843 | 4.8160 | H8 | 3.4235 | 3.6489 | 5.0926 | 6.0068 | 1.0952 | 1.7848 | 1.7760 | 2.1802 | 2.5234 | 2.8041 | 2.6307 | 3.0961 | 4.2427 | 4.4660 | 4.7215 | C9 | 1.4699 | 2.0083 | 3.7696 | 4.5063 | 1.5352 | 2.1571 | 2.1814 | 2.1802 | 1.1023 | 1.5303 | 2.1660 | 2.1530 | 2.5306 | 2.7656 | 2.7344 | H10 | 2.1256 | 2.3857 | 4.0934 | 4.7401 | 2.1681 | 3.0673 | 2.5063 | 2.5234 | 1.1023 | 2.1575 | 2.4825 | 3.0595 | 2.7863 | 2.5655 | 3.1174 | C11 | 2.3762 | 3.2497 | 2.3862 | 3.2533 | 2.5450 | 2.7836 | 3.4980 | 2.8041 | 1.5303 | 2.1575 | 1.0951 | 1.0948 | 1.5295 | 2.1642 | 2.1397 | H12 | 3.3464 | 4.1180 | 2.5974 | 3.5362 | 2.8148 | 3.1772 | 3.8116 | 2.6307 | 2.1660 | 2.4825 | 1.0951 | 1.7776 | 2.1550 | 2.5046 | 3.0467 | H13 | 2.6287 | 3.5391 | 2.5975 | 3.4765 | 2.7485 | 2.5365 | 3.7594 | 3.0961 | 2.1530 | 3.0595 | 1.0948 | 1.7776 | 2.1413 | 3.0567 | 2.4540 | C14 | 2.8019 | 3.7094 | 1.4621 | 2.0012 | 3.9019 | 4.1733 | 4.7055 | 4.2427 | 2.5306 | 2.7863 | 1.5295 | 2.1550 | 2.1413 | 1.1028 | 1.0958 | H15 | 3.1714 | 3.9064 | 2.1354 | 2.4341 | 4.2148 | 4.7287 | 4.8843 | 4.4660 | 2.7656 | 2.5655 | 2.1642 | 2.5046 | 3.0567 | 1.1028 | 1.7814 | H16 | 2.3928 | 3.2834 | 2.1443 | 2.3745 | 4.1391 | 4.2877 | 4.8160 | 4.7215 | 2.7344 | 3.1174 | 2.1397 | 3.0467 | 2.4540 | 1.0958 | 1.7814 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C9 | C5 | 110.663 | O1 | C9 | H10 | 110.647 | |
O1 | C9 | C11 | 104.736 | H2 | O1 | C9 | 107.555 | |
O3 | C14 | C11 | 105.786 | O3 | C14 | H15 | 111.962 | |
O3 | C14 | H16 | 113.151 | H4 | O3 | C14 | 107.563 | |
C5 | C9 | H10 | 109.479 | C5 | C9 | C11 | 112.241 | |
H6 | C5 | H7 | 108.632 | H6 | C5 | H8 | 109.211 | |
H6 | C5 | C9 | 109.083 | H7 | C5 | H8 | 108.198 | |
H7 | C5 | C9 | 110.818 | H8 | C5 | C9 | 110.854 | |
C9 | C11 | H12 | 110.084 | C9 | C11 | H13 | 109.072 | |
C9 | C11 | C14 | 111.596 | H10 | C9 | C11 | 108.994 | |
C11 | C14 | H15 | 109.539 | C11 | C14 | H16 | 108.041 | |
H12 | C11 | H13 | 108.529 | H12 | C11 | C14 | 109.271 | |
H13 | C11 | C14 | 108.218 | H15 | C14 | H16 | 108.240 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.549 | -0.614 | ||
2 | H | 0.332 | 0.388 | ||
3 | O | -0.556 | -0.631 | ||
4 | H | 0.331 | 0.388 | ||
5 | C | -0.561 | -0.474 | ||
6 | H | 0.205 | 0.136 | ||
7 | H | 0.176 | 0.121 | ||
8 | H | 0.190 | 0.116 | ||
9 | C | 0.007 | 0.342 | ||
10 | H | 0.171 | 0.000 | ||
11 | C | -0.373 | -0.228 | ||
12 | H | 0.196 | 0.083 | ||
13 | H | 0.211 | 0.110 | ||
14 | C | -0.135 | 0.292 | ||
15 | H | 0.157 | -0.029 | ||
16 | H | 0.198 | -0.000 |
x | y | z | Total | |
---|---|---|---|---|
1.366 | 1.046 | 1.451 | 2.251 | |
CHELPG | ||||
AIM | ||||
ESP | 1.374 | 1.045 | 1.446 | 2.251 |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.514 | 0.002 | 0.163 |
y | 0.002 | 6.802 | 0.026 |
z | 0.163 | 0.026 | 5.974 |
<r2> | 223.716 |
---|---|
(<r2>)1/2 | 14.957 |