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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -233.637880 |
Energy at 298.15K | -233.648870 |
Nuclear repulsion energy | 191.091431 |
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 | 3679 | 3668 | 13.30 | |||
2 | A | 3012 | 3003 | 47.61 | |||
3 | A | 3008 | 2999 | 31.69 | |||
4 | A | 3003 | 2994 | 61.87 | |||
5 | A | 2997 | 2988 | 22.90 | |||
6 | A | 2990 | 2981 | 23.97 | |||
7 | A | 2951 | 2942 | 34.13 | |||
8 | A | 2944 | 2935 | 33.42 | |||
9 | A | 2936 | 2927 | 9.86 | |||
10 | A | 2889 | 2880 | 46.84 | |||
11 | A | 1480 | 1476 | 11.46 | |||
12 | A | 1472 | 1467 | 4.14 | |||
13 | A | 1465 | 1461 | 0.89 | |||
14 | A | 1461 | 1456 | 2.51 | |||
15 | A | 1454 | 1450 | 0.67 | |||
16 | A | 1391 | 1387 | 12.85 | |||
17 | A | 1368 | 1364 | 16.89 | |||
18 | A | 1365 | 1361 | 2.73 | |||
19 | A | 1343 | 1339 | 2.15 | |||
20 | A | 1332 | 1328 | 8.20 | |||
21 | A | 1290 | 1286 | 0.24 | |||
22 | A | 1210 | 1207 | 14.16 | |||
23 | A | 1156 | 1153 | 1.80 | |||
24 | A | 1116 | 1112 | 5.38 | |||
25 | A | 1074 | 1070 | 8.93 | |||
26 | A | 988 | 985 | 103.95 | |||
27 | A | 938 | 935 | 2.75 | |||
28 | A | 915 | 912 | 5.61 | |||
29 | A | 899 | 896 | 4.63 | |||
30 | A | 874 | 872 | 6.15 | |||
31 | A | 781 | 779 | 5.20 | |||
32 | A | 470 | 468 | 4.07 | |||
33 | A | 407 | 406 | 0.74 | |||
34 | A | 344 | 343 | 1.20 | |||
35 | A | 264 | 263 | 50.69 | |||
36 | A | 248 | 247 | 12.20 | |||
37 | A | 227 | 226 | 52.69 | |||
38 | A | 212 | 211 | 0.10 | |||
39 | A | 117 | 116 | 3.47 |
A | B | C |
---|---|---|
0.24732 | 0.11403 | 0.08593 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.456 | 0.005 | -0.342 |
C2 | -0.788 | -0.689 | 0.254 |
C3 | 1.727 | -0.789 | 0.020 |
C4 | 0.563 | 1.476 | 0.107 |
O5 | -2.042 | -0.113 | -0.170 |
H6 | 0.333 | -0.012 | -1.435 |
H7 | 1.666 | -1.827 | -0.332 |
H8 | 2.618 | -0.335 | -0.432 |
H9 | 1.885 | -0.813 | 1.108 |
H10 | -0.322 | 2.054 | -0.190 |
H11 | 0.672 | 1.550 | 1.199 |
H12 | 1.434 | 1.965 | -0.347 |
H13 | -0.826 | -1.732 | -0.084 |
H14 | -0.717 | -0.700 | 1.356 |
H15 | -2.148 | 0.741 | 0.279 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5435 | 1.5427 | 1.5416 | 2.5067 | 1.1007 | 2.1962 | 2.1908 | 2.1941 | 2.1972 | 2.1924 | 2.1905 | 2.1739 | 2.1803 | 2.7761 | C2 | 1.5435 | 2.5284 | 2.5559 | 1.4434 | 2.1375 | 2.7682 | 3.4923 | 2.8088 | 2.8173 | 2.8348 | 3.5128 | 1.0971 | 1.1048 | 1.9735 | C3 | 1.5427 | 2.5284 | 2.5491 | 3.8347 | 2.1602 | 1.0978 | 1.0971 | 1.0993 | 3.5118 | 2.8243 | 2.7942 | 2.7240 | 2.7868 | 4.1749 | C4 | 1.5416 | 2.5559 | 2.5491 | 3.0641 | 2.1554 | 3.5106 | 2.7923 | 2.8273 | 1.0978 | 1.1000 | 1.0972 | 3.5009 | 2.8165 | 2.8138 | O5 | 2.5067 | 1.4434 | 3.8347 | 3.0641 | 2.6939 | 4.0887 | 4.6730 | 4.1887 | 2.7672 | 3.4650 | 4.0541 | 2.0262 | 2.1047 | 0.9712 | H6 | 1.1007 | 2.1375 | 2.1602 | 2.1554 | 2.6939 | 2.5077 | 2.5160 | 3.0851 | 2.5005 | 3.0812 | 2.5109 | 2.4755 | 3.0609 | 3.1090 | H7 | 2.1962 | 2.7682 | 1.0978 | 3.5106 | 4.0887 | 2.5077 | 1.7726 | 1.7747 | 4.3637 | 3.8392 | 3.7995 | 2.5064 | 3.1304 | 4.6389 | H8 | 2.1908 | 3.4923 | 1.0971 | 2.7923 | 4.6730 | 2.5160 | 1.7726 | 1.7714 | 3.7967 | 3.1626 | 2.5886 | 3.7326 | 3.8013 | 4.9376 | H9 | 2.1941 | 2.8088 | 1.0993 | 2.8273 | 4.1887 | 3.0851 | 1.7747 | 1.7714 | 3.8444 | 2.6582 | 3.1686 | 3.1006 | 2.6157 | 4.4008 | H10 | 2.1972 | 2.8173 | 3.5118 | 1.0978 | 2.7672 | 2.5005 | 4.3637 | 3.7967 | 3.8444 | 1.7805 | 1.7656 | 3.8209 | 3.1827 | 2.2972 | H11 | 2.1924 | 2.8348 | 2.8243 | 1.1000 | 3.4650 | 3.0812 | 3.8392 | 3.1626 | 2.6582 | 1.7805 | 1.7726 | 3.8289 | 2.6485 | 3.0742 | H12 | 2.1905 | 3.5128 | 2.7942 | 1.0972 | 4.0541 | 2.5109 | 3.7995 | 2.5886 | 3.1686 | 1.7656 | 1.7726 | 4.3408 | 3.8244 | 3.8367 | H13 | 2.1739 | 1.0971 | 2.7240 | 3.5009 | 2.0262 | 2.4755 | 2.5064 | 3.7326 | 3.1006 | 3.8209 | 3.8289 | 4.3408 | 1.7753 | 2.8275 | H14 | 2.1803 | 1.1048 | 2.7868 | 2.8165 | 2.1047 | 3.0609 | 3.1304 | 3.8013 | 2.6157 | 3.1827 | 2.6485 | 3.8244 | 1.7753 | 2.2988 | H15 | 2.7761 | 1.9735 | 4.1749 | 2.8138 | 0.9712 | 3.1090 | 4.6389 | 4.9376 | 4.4008 | 2.2972 | 3.0742 | 3.8367 | 2.8275 | 2.2988 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O5 | 114.071 | C1 | C2 | H13 | 109.664 | |
C1 | C2 | H14 | 109.714 | C1 | C3 | H7 | 111.441 | |
C1 | C3 | H8 | 111.056 | C1 | C3 | H9 | 111.185 | |
C1 | C4 | H10 | 111.599 | C1 | C4 | H11 | 111.081 | |
C1 | C4 | H12 | 111.095 | C2 | C1 | C3 | 110.017 | |
C2 | C1 | C4 | 111.877 | C2 | C1 | H6 | 106.672 | |
C2 | O5 | H15 | 108.034 | C3 | C1 | C4 | 111.471 | |
C3 | C1 | H6 | 108.456 | C4 | C1 | H6 | 108.155 | |
O5 | C2 | H13 | 104.975 | O5 | C2 | H14 | 110.666 | |
H7 | C3 | H8 | 107.716 | H7 | C3 | H9 | 107.751 | |
H8 | C3 | H9 | 107.510 | H10 | C4 | H11 | 108.213 | |
H10 | C4 | H12 | 107.105 | H11 | C4 | H12 | 107.558 | |
H13 | C2 | H14 | 107.458 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.013 | |||
2 | C | 0.025 | |||
3 | C | -0.283 | |||
4 | C | -0.291 | |||
5 | O | -0.338 | |||
6 | H | 0.068 | |||
7 | H | 0.085 | |||
8 | H | 0.087 | |||
9 | H | 0.076 | |||
10 | H | 0.074 | |||
11 | H | 0.078 | |||
12 | H | 0.089 | |||
13 | H | 0.083 | |||
14 | H | 0.043 | |||
15 | H | 0.191 |
x | y | z | Total | |
---|---|---|---|---|
1.082 | 0.683 | 0.780 | 1.499 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.000 | -0.214 | -0.036 |
y | -0.214 | 8.762 | 0.014 |
z | -0.036 | 0.014 | 7.533 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |