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 | -287.780127 |
Energy at 298.15K | |
HF Energy | -287.780127 |
Nuclear repulsion energy | 247.112817 |
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 | 3672 | 3620 | 22.29 | |||
2 | A | 3529 | 3479 | 17.23 | |||
3 | A | 3069 | 3026 | 38.18 | |||
4 | A | 3065 | 3022 | 2.89 | |||
5 | A | 3050 | 3007 | 47.52 | |||
6 | A | 3047 | 3005 | 20.49 | |||
7 | A | 2984 | 2943 | 19.76 | |||
8 | A | 2981 | 2939 | 41.60 | |||
9 | A | 2964 | 2922 | 38.12 | |||
10 | A | 1720 | 1696 | 252.94 | |||
11 | A | 1582 | 1559 | 90.78 | |||
12 | A | 1487 | 1467 | 11.68 | |||
13 | A | 1472 | 1452 | 9.73 | |||
14 | A | 1465 | 1444 | 1.33 | |||
15 | A | 1458 | 1438 | 0.78 | |||
16 | A | 1390 | 1371 | 29.75 | |||
17 | A | 1365 | 1345 | 2.97 | |||
18 | A | 1362 | 1343 | 31.66 | |||
19 | A | 1305 | 1287 | 2.00 | |||
20 | A | 1249 | 1232 | 105.59 | |||
21 | A | 1173 | 1156 | 4.52 | |||
22 | A | 1108 | 1092 | 5.91 | |||
23 | A | 1094 | 1079 | 0.67 | |||
24 | A | 1031 | 1017 | 5.94 | |||
25 | A | 956 | 942 | 0.07 | |||
26 | A | 918 | 905 | 1.33 | |||
27 | A | 894 | 881 | 3.00 | |||
28 | A | 755 | 744 | 2.16 | |||
29 | A | 733 | 723 | 4.42 | |||
30 | A | 601 | 592 | 4.60 | |||
31 | A | 586 | 577 | 8.71 | |||
32 | A | 469 | 462 | 2.78 | |||
33 | A | 322 | 317 | 1.10 | |||
34 | A | 284 | 280 | 5.10 | |||
35 | A | 238 | 235 | 0.05 | |||
36 | A | 236 | 233 | 4.25 | |||
37 | A | 209 | 207 | 0.15 | |||
38 | A | 119 | 117 | 157.25 | |||
39 | A | 15i | 14i | 8.73 |
A | B | C |
---|---|---|
0.16315 | 0.08679 | 0.08405 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.358 | -1.268 | -0.021 |
H2 | -0.849 | -2.173 | -0.371 |
H3 | -1.407 | -1.305 | 1.070 |
H4 | -2.379 | -1.273 | -0.418 |
C5 | -1.358 | 1.269 | -0.022 |
H6 | -0.849 | 2.173 | -0.372 |
H7 | -1.407 | 1.306 | 1.070 |
C8 | -0.617 | -0.000 | -0.467 |
H9 | -0.543 | -0.000 | -1.563 |
N10 | 1.820 | -0.000 | -0.765 |
H11 | 2.767 | 0.000 | -0.419 |
H12 | 1.661 | -0.000 | -1.758 |
C13 | 0.792 | -0.000 | 0.138 |
O14 | 0.987 | 0.000 | 1.346 |
H15 | -2.378 | 1.273 | -0.419 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | N10 | H11 | H12 | C13 | O14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0949 | 1.0934 | 1.0948 | 2.5370 | 3.4960 | 2.7961 | 1.5352 | 2.1561 | 3.5017 | 4.3343 | 3.7070 | 2.5017 | 2.9964 | 2.7672 | H2 | 1.0949 | 1.7721 | 1.7751 | 3.4960 | 4.3452 | 3.8057 | 2.1870 | 2.4968 | 3.4638 | 4.2190 | 3.5980 | 2.7699 | 3.3225 | 3.7701 | H3 | 1.0934 | 1.7721 | 1.7782 | 2.7961 | 3.8057 | 2.6105 | 2.1656 | 3.0629 | 3.9346 | 4.6198 | 4.3720 | 2.7215 | 2.7400 | 3.1318 | H4 | 1.0948 | 1.7751 | 1.7782 | 2.7672 | 3.7701 | 3.1318 | 2.1738 | 2.5098 | 4.4008 | 5.3008 | 4.4424 | 3.4617 | 4.0074 | 2.5459 | C5 | 2.5370 | 3.4960 | 2.7961 | 2.7672 | 1.0949 | 1.0934 | 1.5352 | 2.1561 | 3.5016 | 4.3341 | 3.7068 | 2.5017 | 2.9962 | 1.0948 | H6 | 3.4960 | 4.3452 | 3.8057 | 3.7701 | 1.0949 | 1.7721 | 2.1870 | 2.4968 | 3.4638 | 4.2186 | 3.5977 | 2.7700 | 3.3222 | 1.7751 | H7 | 2.7961 | 3.8057 | 2.6105 | 3.1318 | 1.0934 | 1.7721 | 2.1656 | 3.0629 | 3.9346 | 4.6196 | 4.3718 | 2.7215 | 2.7398 | 1.7782 | C8 | 1.5352 | 2.1870 | 2.1656 | 2.1738 | 1.5352 | 2.1870 | 2.1656 | 1.0982 | 2.4551 | 3.3845 | 2.6186 | 1.5336 | 2.4206 | 2.1738 | H9 | 2.1561 | 2.4968 | 3.0629 | 2.5098 | 2.1561 | 2.4968 | 3.0629 | 1.0982 | 2.4937 | 3.5019 | 2.2127 | 2.1621 | 3.2864 | 2.5099 | N10 | 3.5017 | 3.4638 | 3.9346 | 4.4008 | 3.5016 | 3.4638 | 3.9346 | 2.4551 | 2.4937 | 1.0084 | 1.0056 | 1.3681 | 2.2695 | 4.4008 | H11 | 4.3343 | 4.2190 | 4.6198 | 5.3008 | 4.3341 | 4.2186 | 4.6196 | 3.3845 | 3.5019 | 1.0084 | 1.7364 | 2.0521 | 2.5073 | 5.3007 | H12 | 3.7070 | 3.5980 | 4.3720 | 4.4424 | 3.7068 | 3.5977 | 4.3718 | 2.6186 | 2.2127 | 1.0056 | 1.7364 | 2.0857 | 3.1765 | 4.4422 | C13 | 2.5017 | 2.7699 | 2.7215 | 3.4617 | 2.5017 | 2.7700 | 2.7215 | 1.5336 | 2.1621 | 1.3681 | 2.0521 | 2.0857 | 1.2236 | 3.4617 | O14 | 2.9964 | 3.3225 | 2.7400 | 4.0074 | 2.9962 | 3.3222 | 2.7398 | 2.4206 | 3.2864 | 2.2695 | 2.5073 | 3.1765 | 1.2236 | 4.0072 | H15 | 2.7672 | 3.7701 | 3.1318 | 2.5459 | 1.0948 | 1.7751 | 1.7782 | 2.1738 | 2.5099 | 4.4008 | 5.3007 | 4.4422 | 3.4617 | 4.0072 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C5 | 111.524 | C1 | C8 | H9 | 108.662 | |
C1 | C8 | C13 | 109.379 | H2 | C1 | H3 | 108.108 | |
H2 | C1 | H4 | 108.209 | H2 | C1 | C8 | 111.526 | |
H3 | C1 | H4 | 108.699 | H3 | C1 | C8 | 109.709 | |
H4 | C1 | C8 | 110.509 | C5 | C8 | H9 | 108.663 | |
C5 | C8 | C13 | 109.376 | H6 | C5 | H7 | 108.108 | |
H6 | C5 | C8 | 111.526 | H6 | C5 | H15 | 108.209 | |
H7 | C5 | C8 | 109.710 | H7 | C5 | H15 | 108.700 | |
C8 | C5 | H15 | 110.507 | C8 | C13 | N10 | 115.845 | |
C8 | C13 | O14 | 122.396 | H9 | C8 | C13 | 109.202 | |
N10 | C13 | O14 | 121.760 | H11 | N10 | H12 | 119.047 | |
H11 | N10 | C13 | 118.673 | H12 | N10 | C13 | 122.280 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.244 | |||
2 | H | 0.076 | |||
3 | H | 0.097 | |||
4 | H | 0.077 | |||
5 | C | -0.244 | |||
6 | H | 0.076 | |||
7 | H | 0.097 | |||
8 | C | -0.046 | |||
9 | H | 0.059 | |||
10 | N | -0.196 | |||
11 | H | 0.147 | |||
12 | H | 0.150 | |||
13 | C | 0.213 | |||
14 | O | -0.339 | |||
15 | H | 0.077 |
x | y | z | Total | |
---|---|---|---|---|
0.287 | -0.000 | -3.538 | 3.550 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.121 | 0.000 | -0.408 |
y | 0.000 | 8.072 | 0.000 |
z | -0.408 | 0.000 | 8.845 |
<r2> | 173.661 |
---|---|
(<r2>)1/2 | 13.178 |