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 | -39.875121 |
Energy at 298.15K | -39.881411 |
HF Energy | -39.266763 |
Nuclear repulsion energy | 67.964808 |
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' | 3711 | 3536 | 48.16 | |||
2 | A' | 3530 | 3363 | 4.01 | |||
3 | A' | 3202 | 3051 | 13.18 | |||
4 | A' | 3086 | 2941 | 8.01 | |||
5 | A' | 1714 | 1633 | 181.30 | |||
6 | A' | 1524 | 1452 | 25.43 | |||
7 | A' | 1467 | 1398 | 60.53 | |||
8 | A' | 1410 | 1344 | 6.48 | |||
9 | A' | 1284 | 1223 | 90.11 | |||
10 | A' | 1126 | 1073 | 185.65 | |||
11 | A' | 1033 | 984 | 50.58 | |||
12 | A' | 871 | 829 | 0.72 | |||
13 | A' | 541 | 516 | 42.81 | |||
14 | A' | 420 | 400 | 2.41 | |||
15 | A" | 3183 | 3033 | 7.27 | |||
16 | A" | 1508 | 1437 | 10.36 | |||
17 | A" | 1079 | 1028 | 2.81 | |||
18 | A" | 845 | 806 | 30.15 | |||
19 | A" | 609 | 581 | 162.81 | |||
20 | A" | 503 | 479 | 9.55 | |||
21 | A" | 113 | 107 | 1.18 |
A | B | C |
---|---|---|
0.35609 | 0.30366 | 0.16908 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.132 | 0.000 |
C2 | 0.987 | -1.015 | 0.000 |
N3 | 0.199 | 1.405 | 0.000 |
O4 | -1.291 | -0.337 | 0.000 |
H5 | 2.013 | -0.640 | 0.000 |
H6 | 0.824 | -1.637 | 0.885 |
H7 | 0.824 | -1.637 | -0.885 |
H8 | 1.204 | 1.595 | 0.000 |
H9 | -1.850 | 0.467 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5134 | 1.2886 | 1.3735 | 2.1559 | 2.1424 | 2.1424 | 1.8948 | 1.8805 | C2 | 1.5134 | 2.5455 | 2.3772 | 1.0918 | 1.0938 | 1.0938 | 2.6190 | 3.2014 | N3 | 1.2886 | 2.5455 | 2.2921 | 2.7341 | 3.2292 | 3.2292 | 1.0231 | 2.2536 | O4 | 1.3735 | 2.3772 | 2.2921 | 3.3178 | 2.6352 | 2.6352 | 3.1555 | 0.9793 | H5 | 2.1559 | 1.0918 | 2.7341 | 3.3178 | 1.7862 | 1.7862 | 2.3772 | 4.0188 | H6 | 2.1424 | 1.0938 | 3.2292 | 2.6352 | 1.7862 | 1.7693 | 3.3725 | 3.5155 | H7 | 2.1424 | 1.0938 | 3.2292 | 2.6352 | 1.7862 | 1.7693 | 3.3725 | 3.5155 | H8 | 1.8948 | 2.6190 | 1.0231 | 3.1555 | 2.3772 | 3.3725 | 3.3725 | 3.2560 | H9 | 1.8805 | 3.2014 | 2.2536 | 0.9793 | 4.0188 | 3.5155 | 3.5155 | 3.2560 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.650 | C1 | C2 | H6 | 109.464 | |
C1 | C2 | H7 | 109.464 | C1 | N3 | H8 | 109.563 | |
C1 | O4 | H9 | 104.878 | C2 | C1 | N3 | 130.408 | |
C2 | C1 | O4 | 110.768 | N3 | C1 | O4 | 118.824 | |
H5 | C2 | H6 | 109.628 | H5 | C2 | H7 | 109.628 | |
H6 | C2 | H7 | 107.958 |