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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -208.835544 |
Energy at 298.15K | -208.841891 |
HF Energy | -208.691911 |
Nuclear repulsion energy | 120.193979 |
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' | 3616 | 3616 | 26.47 | |||
2 | A' | 3499 | 3499 | 4.20 | |||
3 | A' | 3180 | 3180 | 13.92 | |||
4 | A' | 3083 | 3083 | 6.31 | |||
5 | A' | 1725 | 1725 | 159.03 | |||
6 | A' | 1547 | 1547 | 31.26 | |||
7 | A' | 1480 | 1480 | 36.61 | |||
8 | A' | 1436 | 1436 | 19.22 | |||
9 | A' | 1251 | 1251 | 96.46 | |||
10 | A' | 1099 | 1099 | 120.86 | |||
11 | A' | 1029 | 1029 | 136.56 | |||
12 | A' | 868 | 868 | 2.92 | |||
13 | A' | 544 | 544 | 43.92 | |||
14 | A' | 423 | 423 | 3.34 | |||
15 | A" | 3160 | 3160 | 7.27 | |||
16 | A" | 1535 | 1535 | 9.35 | |||
17 | A" | 1121 | 1121 | 10.83 | |||
18 | A" | 865 | 865 | 41.92 | |||
19 | A" | 647 | 647 | 200.91 | |||
20 | A" | 527 | 527 | 17.38 | |||
21 | A" | 118 | 118 | 1.40 |
A | B | C |
---|---|---|
0.35179 | 0.30452 | 0.16834 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.131 | 0.000 |
C2 | 1.057 | -0.938 | 0.000 |
N3 | 0.104 | 1.411 | 0.000 |
O4 | -1.269 | -0.431 | 0.000 |
H5 | 2.056 | -0.497 | 0.000 |
H6 | 0.944 | -1.575 | 0.882 |
H7 | 0.944 | -1.575 | -0.882 |
H8 | 1.065 | 1.761 | 0.000 |
H9 | -1.930 | 0.294 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5030 | 1.2850 | 1.3873 | 2.1493 | 2.1396 | 2.1396 | 1.9472 | 1.9372 | C2 | 1.5030 | 2.5352 | 2.3802 | 1.0919 | 1.0940 | 1.0940 | 2.6991 | 3.2312 | N3 | 1.2850 | 2.5352 | 2.2976 | 2.7293 | 3.2250 | 3.2250 | 1.0220 | 2.3214 | O4 | 1.3873 | 2.3802 | 2.2976 | 3.3249 | 2.6424 | 2.6424 | 3.2013 | 0.9813 | H5 | 2.1493 | 1.0919 | 2.7293 | 3.3249 | 1.7822 | 1.7822 | 2.4658 | 4.0636 | H6 | 2.1396 | 1.0940 | 3.2250 | 2.6424 | 1.7822 | 1.7648 | 3.4526 | 3.5400 | H7 | 2.1396 | 1.0940 | 3.2250 | 2.6424 | 1.7822 | 1.7648 | 3.4526 | 3.5400 | H8 | 1.9472 | 2.6991 | 1.0220 | 3.2013 | 2.4658 | 3.4526 | 3.4526 | 3.3351 | H9 | 1.9372 | 3.2312 | 2.3214 | 0.9813 | 4.0636 | 3.5400 | 3.5400 | 3.3351 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.845 | C1 | C2 | H6 | 109.952 | |
C1 | C2 | H7 | 109.952 | C1 | N3 | H8 | 114.662 | |
C1 | O4 | H9 | 108.529 | C2 | C1 | N3 | 130.663 | |
C2 | C1 | O4 | 110.806 | N3 | C1 | O4 | 118.531 | |
H5 | C2 | H6 | 109.247 | H5 | C2 | H7 | 109.247 | |
H6 | C2 | H7 | 107.531 |