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 | -208.769558 |
Energy at 298.15K | -208.776010 |
HF Energy | -207.982773 |
Nuclear repulsion energy | 122.363589 |
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' | 3891 | 3891 | 59.76 | |||
2 | A' | 3631 | 3631 | 4.71 | |||
3 | A' | 3242 | 3242 | 7.47 | |||
4 | A' | 3137 | 3137 | 2.84 | |||
5 | A' | 1828 | 1828 | 205.95 | |||
6 | A' | 1534 | 1534 | 24.74 | |||
7 | A' | 1499 | 1499 | 69.33 | |||
8 | A' | 1430 | 1430 | 0.51 | |||
9 | A' | 1310 | 1310 | 104.48 | |||
10 | A' | 1144 | 1144 | 178.83 | |||
11 | A' | 1048 | 1048 | 26.19 | |||
12 | A' | 905 | 905 | 0.78 | |||
13 | A' | 564 | 564 | 41.84 | |||
14 | A' | 429 | 429 | 1.56 | |||
15 | A" | 3216 | 3216 | 3.07 | |||
16 | A" | 1521 | 1521 | 6.95 | |||
17 | A" | 1104 | 1104 | 9.83 | |||
18 | A" | 891 | 891 | 25.72 | |||
19 | A" | 643 | 643 | 112.06 | |||
20 | A" | 539 | 539 | 30.86 | |||
21 | A" | 144 | 144 | 0.66 |
A | B | C |
---|---|---|
0.36586 | 0.31443 | 0.17454 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.135 | 0.000 |
C2 | 0.895 | -1.066 | 0.000 |
N3 | 0.308 | 1.358 | 0.000 |
O4 | -1.294 | -0.232 | 0.000 |
H5 | 1.941 | -0.777 | 0.000 |
H6 | 0.687 | -1.675 | 0.877 |
H7 | 0.687 | -1.675 | -0.877 |
H8 | 1.312 | 1.477 | 0.000 |
H9 | -1.798 | 0.586 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4970 | 1.2617 | 1.3447 | 2.1440 | 2.1253 | 2.1253 | 1.8774 | 1.8536 | C2 | 1.4970 | 2.4939 | 2.3419 | 1.0854 | 1.0883 | 1.0883 | 2.5771 | 3.1586 | N3 | 1.2617 | 2.4939 | 2.2568 | 2.6878 | 3.1803 | 3.1803 | 1.0114 | 2.2427 | O4 | 1.3447 | 2.3419 | 2.2568 | 3.2802 | 2.6032 | 2.6032 | 3.1165 | 0.9606 | H5 | 2.1440 | 1.0854 | 2.6878 | 3.2802 | 1.7746 | 1.7746 | 2.3400 | 3.9791 | H6 | 2.1253 | 1.0883 | 3.1803 | 2.6032 | 1.7746 | 1.7549 | 3.3314 | 3.4722 | H7 | 2.1253 | 1.0883 | 3.1803 | 2.6032 | 1.7746 | 1.7549 | 3.3314 | 3.4722 | H8 | 1.8774 | 2.5771 | 1.0114 | 3.1165 | 2.3400 | 3.3314 | 3.3314 | 3.2351 | H9 | 1.8536 | 3.1586 | 2.2427 | 0.9606 | 3.9791 | 3.4722 | 3.4722 | 3.2351 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 111.250 | C1 | C2 | H6 | 109.571 | |
C1 | C2 | H7 | 109.571 | C1 | N3 | H8 | 110.887 | |
C1 | O4 | H9 | 105.830 | C2 | C1 | N3 | 129.185 | |
C2 | C1 | O4 | 110.884 | N3 | C1 | O4 | 119.930 | |
H5 | C2 | H6 | 109.450 | H5 | C2 | H7 | 109.450 | |
H6 | C2 | H7 | 107.470 |