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 | -207.248922 |
Energy at 298.15K | -207.254974 |
HF Energy | -206.812318 |
Nuclear repulsion energy | 119.921281 |
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 | 3559 | 23.02 | |||
2 | A | 3542 | 3433 | 29.29 | |||
3 | A | 3147 | 3050 | 6.86 | |||
4 | A | 3098 | 3002 | 13.90 | |||
5 | A | 3039 | 2945 | 6.24 | |||
6 | A | 1738 | 1685 | 222.07 | |||
7 | A | 1698 | 1645 | 39.47 | |||
8 | A | 1566 | 1518 | 8.36 | |||
9 | A | 1553 | 1505 | 14.42 | |||
10 | A | 1445 | 1401 | 21.37 | |||
11 | A | 1341 | 1300 | 182.54 | |||
12 | A | 1144 | 1109 | 0.50 | |||
13 | A | 1100 | 1067 | 8.97 | |||
14 | A | 1006 | 975 | 15.67 | |||
15 | A | 804 | 779 | 1.80 | |||
16 | A | 653 | 632 | 51.62 | |||
17 | A | 543 | 526 | 12.27 | |||
18 | A | 534 | 518 | 39.55 | |||
19 | A | 416 | 403 | 2.88 | |||
20 | A | 385 | 373 | 270.87 | |||
21 | A | 108 | 105 | 0.00 |
A | B | C |
---|---|---|
0.34495 | 0.30543 | 0.16717 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.396 | -0.255 | 0.000 |
C2 | -0.089 | 0.155 | -0.000 |
N3 | -0.955 | -0.921 | -0.000 |
O4 | -0.478 | 1.339 | -0.000 |
H5 | 1.998 | 0.659 | -0.000 |
H6 | 1.629 | -0.850 | 0.894 |
H7 | 1.629 | -0.851 | -0.894 |
H8 | -1.953 | -0.742 | 0.000 |
H9 | -0.631 | -1.880 | -0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5407 | 2.4439 | 2.4604 | 1.0944 | 1.0993 | 1.0993 | 3.3841 | 2.5976 | C2 | 1.5407 | 1.3817 | 1.2462 | 2.1472 | 2.1825 | 2.1825 | 2.0684 | 2.1054 | N3 | 2.4439 | 1.3817 | 2.3102 | 3.3496 | 2.7358 | 2.7354 | 1.0137 | 1.0115 | O4 | 2.4604 | 1.2462 | 2.3102 | 2.5680 | 3.1677 | 3.1679 | 2.5504 | 3.2221 | H5 | 1.0944 | 2.1472 | 3.3496 | 2.5680 | 1.7929 | 1.7929 | 4.1920 | 3.6544 | H6 | 1.0993 | 2.1825 | 2.7358 | 3.1677 | 1.7929 | 1.7881 | 3.6936 | 2.6395 | H7 | 1.0993 | 2.1825 | 2.7354 | 3.1679 | 1.7929 | 1.7881 | 3.6935 | 2.6389 | H8 | 3.3841 | 2.0684 | 1.0137 | 2.5504 | 4.1920 | 3.6936 | 3.6935 | 1.7442 | H9 | 2.5976 | 2.1054 | 1.0115 | 3.2221 | 3.6544 | 2.6395 | 2.6389 | 1.7442 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 113.388 | C1 | C2 | O4 | 123.627 | |
C2 | C1 | H5 | 107.945 | C2 | C1 | H6 | 110.401 | |
C2 | C1 | H7 | 110.402 | C2 | N3 | H8 | 118.617 | |
C2 | N3 | H9 | 122.471 | N3 | C2 | O4 | 122.985 | |
H5 | C1 | H6 | 109.626 | H5 | C1 | H7 | 109.624 | |
H6 | C1 | H7 | 108.831 | H8 | N3 | H9 | 118.912 |