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 | -209.145747 |
Energy at 298.15K | -209.152111 |
HF Energy | -208.865712 |
Nuclear repulsion energy | 121.935249 |
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' | 3754 | 3754 | 56.94 | |||
2 | A' | 3546 | 3546 | 7.19 | |||
3 | A' | 3165 | 3165 | 9.52 | |||
4 | A' | 3072 | 3072 | 5.38 | |||
5 | A' | 1728 | 1728 | 232.64 | |||
6 | A' | 1500 | 1500 | 23.94 | |||
7 | A' | 1446 | 1446 | 58.93 | |||
8 | A' | 1398 | 1398 | 7.26 | |||
9 | A' | 1259 | 1259 | 84.46 | |||
10 | A' | 1106 | 1106 | 166.53 | |||
11 | A' | 1025 | 1025 | 57.90 | |||
12 | A' | 877 | 877 | 1.08 | |||
13 | A' | 551 | 551 | 38.45 | |||
14 | A' | 426 | 426 | 1.71 | |||
15 | A" | 3134 | 3134 | 4.58 | |||
16 | A" | 1491 | 1491 | 8.27 | |||
17 | A" | 1080 | 1080 | 4.67 | |||
18 | A" | 849 | 849 | 26.93 | |||
19 | A" | 629 | 629 | 108.54 | |||
20 | A" | 528 | 528 | 25.26 | |||
21 | A" | 133 | 133 | 0.40 |
A | B | C |
---|---|---|
0.36363 | 0.31211 | 0.17331 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.131 | 0.000 |
C2 | 0.933 | -1.039 | 0.000 |
N3 | 0.263 | 1.371 | 0.000 |
O4 | -1.292 | -0.273 | 0.000 |
H5 | 1.966 | -0.711 | 0.000 |
H6 | 0.748 | -1.656 | 0.877 |
H7 | 0.748 | -1.656 | -0.877 |
H8 | 1.262 | 1.537 | 0.000 |
H9 | -1.828 | 0.532 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4962 | 1.2675 | 1.3537 | 2.1390 | 2.1265 | 2.1265 | 1.8895 | 1.8715 | C2 | 1.4962 | 2.5010 | 2.3527 | 1.0848 | 1.0881 | 1.0881 | 2.5969 | 3.1763 | N3 | 1.2675 | 2.5010 | 2.2630 | 2.6895 | 3.1883 | 3.1883 | 1.0128 | 2.2532 | O4 | 1.3537 | 2.3527 | 2.2630 | 3.2877 | 2.6162 | 2.6162 | 3.1306 | 0.9671 | H5 | 2.1390 | 1.0848 | 2.6895 | 3.2877 | 1.7739 | 1.7739 | 2.3553 | 3.9928 | H6 | 2.1265 | 1.0881 | 3.1883 | 2.6162 | 1.7739 | 1.7547 | 3.3507 | 3.4919 | H7 | 2.1265 | 1.0881 | 3.1883 | 2.6162 | 1.7739 | 1.7547 | 3.3507 | 3.4919 | H8 | 1.8895 | 2.5969 | 1.0128 | 3.1306 | 2.3553 | 3.3507 | 3.3507 | 3.2497 | H9 | 1.8715 | 3.1763 | 2.2532 | 0.9671 | 3.9928 | 3.4919 | 3.4919 | 3.2497 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.940 | C1 | C2 | H6 | 109.735 | |
C1 | C2 | H7 | 109.735 | C1 | N3 | H8 | 111.425 | |
C1 | O4 | H9 | 106.294 | C2 | C1 | N3 | 129.455 | |
C2 | C1 | O4 | 111.193 | N3 | C1 | O4 | 119.353 | |
H5 | C2 | H6 | 109.448 | H5 | C2 | H7 | 109.448 | |
H6 | C2 | H7 | 107.465 |