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 | -287.783800 |
Energy at 298.15K | |
HF Energy | -287.783800 |
Nuclear repulsion energy | 238.076063 |
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 | 3667 | 3611 | 24.33 | |||
2 | A | 3526 | 3472 | 18.51 | |||
3 | A | 3047 | 3001 | 55.74 | |||
4 | A | 3044 | 2997 | 42.91 | |||
5 | A | 3022 | 2976 | 3.75 | |||
6 | A | 3006 | 2960 | 17.79 | |||
7 | A | 2981 | 2935 | 41.23 | |||
8 | A | 2970 | 2925 | 28.72 | |||
9 | A | 2968 | 2922 | 12.37 | |||
10 | A | 1706 | 1680 | 311.04 | |||
11 | A | 1585 | 1561 | 86.78 | |||
12 | A | 1480 | 1457 | 6.60 | |||
13 | A | 1472 | 1450 | 6.80 | |||
14 | A | 1465 | 1442 | 1.58 | |||
15 | A | 1441 | 1419 | 7.35 | |||
16 | A | 1385 | 1364 | 0.88 | |||
17 | A | 1364 | 1344 | 57.19 | |||
18 | A | 1333 | 1313 | 28.65 | |||
19 | A | 1295 | 1275 | 32.08 | |||
20 | A | 1248 | 1229 | 50.73 | |||
21 | A | 1226 | 1208 | 22.91 | |||
22 | A | 1111 | 1094 | 1.77 | |||
23 | A | 1092 | 1076 | 3.46 | |||
24 | A | 1036 | 1020 | 3.48 | |||
25 | A | 1024 | 1008 | 5.09 | |||
26 | A | 904 | 890 | 2.34 | |||
27 | A | 869 | 856 | 1.19 | |||
28 | A | 835 | 822 | 2.49 | |||
29 | A | 737 | 726 | 3.11 | |||
30 | A | 680 | 670 | 2.81 | |||
31 | A | 595 | 586 | 10.05 | |||
32 | A | 522 | 514 | 7.08 | |||
33 | A | 420 | 413 | 2.63 | |||
34 | A | 333 | 328 | 1.14 | |||
35 | A | 243 | 240 | 0.11 | |||
36 | A | 187 | 184 | 6.34 | |||
37 | A | 167 | 165 | 164.88 | |||
38 | A | 84 | 82 | 2.00 | |||
39 | A | 10i | 10i | 5.43 |
A | B | C |
---|---|---|
0.27804 | 0.06075 | 0.05309 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.731 | -0.167 | 0.017 |
H2 | -2.917 | -0.018 | 1.087 |
H3 | -3.500 | 0.383 | -0.536 |
H4 | -2.865 | -1.234 | -0.198 |
C5 | -1.330 | 0.308 | -0.367 |
H6 | -1.175 | 0.184 | -1.447 |
H7 | -1.217 | 1.377 | -0.160 |
C8 | -0.228 | -0.447 | 0.386 |
H9 | -0.283 | -1.520 | 0.165 |
H10 | -0.386 | -0.337 | 1.467 |
N11 | 2.118 | -0.826 | -0.207 |
H12 | 3.065 | -0.514 | -0.360 |
H13 | 1.927 | -1.813 | -0.191 |
C14 | 1.161 | 0.109 | 0.087 |
O15 | 1.412 | 1.307 | 0.111 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | N11 | H12 | H13 | C14 | O15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0962 | 1.0948 | 1.0964 | 1.5288 | 2.1644 | 2.1692 | 2.5451 | 2.8012 | 2.7624 | 4.8988 | 5.8183 | 4.9451 | 3.9020 | 4.3978 | H2 | 1.0962 | 1.7699 | 1.7693 | 2.1774 | 3.0809 | 2.5276 | 2.8114 | 3.1696 | 2.5791 | 5.2611 | 6.1742 | 5.3222 | 4.2003 | 4.6307 | H3 | 1.0948 | 1.7699 | 1.7694 | 2.1779 | 2.5045 | 2.5176 | 3.4985 | 3.8027 | 3.7714 | 5.7558 | 6.6278 | 5.8647 | 4.7098 | 5.0390 | H4 | 1.0964 | 1.7693 | 1.7694 | 2.1828 | 2.5348 | 3.0873 | 2.8126 | 2.6232 | 3.1178 | 4.9998 | 5.9755 | 4.8273 | 4.2532 | 4.9837 | C5 | 1.5288 | 2.1774 | 2.1779 | 2.1828 | 1.0972 | 1.0940 | 1.5332 | 2.1732 | 2.1614 | 3.6331 | 4.4707 | 3.8911 | 2.5393 | 2.9562 | H6 | 2.1644 | 3.0809 | 2.5045 | 2.5348 | 1.0972 | 1.7549 | 2.1569 | 2.5092 | 3.0631 | 3.6610 | 4.4322 | 3.8974 | 2.7954 | 3.2213 | H7 | 2.1692 | 2.5276 | 2.5176 | 3.0873 | 1.0940 | 1.7549 | 2.1452 | 3.0611 | 2.5048 | 3.9973 | 4.6851 | 4.4795 | 2.7062 | 2.6437 | C8 | 2.5451 | 2.8114 | 3.4985 | 2.8126 | 1.5332 | 2.1569 | 2.1452 | 1.0970 | 1.0981 | 2.4497 | 3.3773 | 2.6168 | 1.5257 | 2.4167 | H9 | 2.8012 | 3.1696 | 3.8027 | 2.6232 | 2.1732 | 2.5092 | 3.0611 | 1.0970 | 1.7628 | 2.5267 | 3.5347 | 2.2578 | 2.1777 | 3.2960 | H10 | 2.7624 | 2.5791 | 3.7714 | 3.1178 | 2.1614 | 3.0631 | 2.5048 | 1.0981 | 1.7628 | 3.0515 | 3.9087 | 3.2067 | 2.1200 | 2.7876 | N11 | 4.8988 | 5.2611 | 5.7558 | 4.9998 | 3.6331 | 3.6610 | 3.9973 | 2.4497 | 2.5267 | 3.0515 | 1.0084 | 1.0058 | 1.3699 | 2.2688 | H12 | 5.8183 | 6.1742 | 6.6278 | 5.9755 | 4.4707 | 4.4322 | 4.6851 | 3.3773 | 3.5347 | 3.9087 | 1.0084 | 1.7351 | 2.0527 | 2.5038 | H13 | 4.9451 | 5.3222 | 5.8647 | 4.8273 | 3.8911 | 3.8974 | 4.4795 | 2.6168 | 2.2578 | 3.2067 | 1.0058 | 1.7351 | 2.0880 | 3.1767 | C14 | 3.9020 | 4.2003 | 4.7098 | 4.2532 | 2.5393 | 2.7954 | 2.7062 | 1.5257 | 2.1777 | 2.1200 | 1.3699 | 2.0527 | 2.0880 | 1.2241 | O15 | 4.3978 | 4.6307 | 5.0390 | 4.9837 | 2.9562 | 3.2213 | 2.6437 | 2.4167 | 3.2960 | 2.7876 | 2.2688 | 2.5038 | 3.1767 | 1.2241 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.930 | C1 | C5 | H7 | 110.493 | |
C1 | C5 | C8 | 112.437 | H2 | C1 | H3 | 107.772 | |
H2 | C1 | H4 | 107.592 | H2 | C1 | C5 | 111.016 | |
H3 | C1 | H4 | 107.708 | H3 | C1 | C5 | 111.141 | |
H4 | C1 | C5 | 111.437 | C5 | C8 | H9 | 110.324 | |
C5 | C8 | H10 | 109.337 | C5 | C8 | C14 | 112.228 | |
H6 | C5 | H7 | 106.426 | H6 | C5 | C8 | 109.039 | |
H7 | C5 | C8 | 108.318 | C8 | C14 | N11 | 115.460 | |
C8 | C14 | O15 | 122.635 | H9 | C8 | H10 | 106.845 | |
H9 | C8 | C14 | 111.219 | H10 | C8 | C14 | 106.664 | |
N11 | C14 | O15 | 121.905 | H12 | N11 | H13 | 118.950 | |
H12 | N11 | C14 | 118.533 | H13 | N11 | C14 | 122.272 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.574 | |||
2 | H | 0.149 | |||
3 | H | 0.105 | |||
4 | H | 0.139 | |||
5 | C | -0.017 | |||
6 | H | 0.092 | |||
7 | H | 0.096 | |||
8 | C | 0.089 | |||
9 | H | 0.053 | |||
10 | H | 0.107 | |||
11 | N | -0.142 | |||
12 | H | 0.042 | |||
13 | H | 0.008 | |||
14 | C | 0.654 | |||
15 | O | -0.801 |
x | y | z | Total | |
---|---|---|---|---|
-0.098 | -3.545 | -0.197 | 3.552 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.895 | -0.356 | -0.333 |
y | -0.356 | 9.928 | 0.029 |
z | -0.333 | 0.029 | 8.052 |
<r2> | 217.774 |
---|---|
(<r2>)1/2 | 14.757 |