Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | 1A |
hartrees | |
---|---|
Energy at 0K | -170.952498 |
Energy at 298.15K | |
HF Energy | -170.754332 |
Nuclear repulsion energy | 82.330087 |
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 | 3847 | 3847 | 15.35 | |||
2 | A | 3620 | 3620 | 1.86 | |||
3 | A | 3532 | 3532 | 0.55 | |||
4 | A | 3140 | 3140 | 28.62 | |||
5 | A | 3058 | 3058 | 57.21 | |||
6 | A | 1686 | 1686 | 21.44 | |||
7 | A | 1527 | 1527 | 0.13 | |||
8 | A | 1443 | 1443 | 39.50 | |||
9 | A | 1407 | 1407 | 0.88 | |||
10 | A | 1394 | 1394 | 4.14 | |||
11 | A | 1181 | 1181 | 20.43 | |||
12 | A | 1119 | 1119 | 23.15 | |||
13 | A | 1033 | 1033 | 223.08 | |||
14 | A | 922 | 922 | 3.38 | |||
15 | A | 851 | 851 | 142.61 | |||
16 | A | 480 | 480 | 45.07 | |||
17 | A | 407 | 407 | 97.65 | |||
18 | A | 298 | 298 | 58.11 |
A | B | C |
---|---|---|
1.28881 | 0.32019 | 0.28746 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.228 | -0.157 | -0.022 |
C2 | -0.034 | 0.536 | 0.047 |
O3 | -1.198 | -0.264 | -0.113 |
H4 | 1.259 | -0.723 | -0.862 |
H5 | 1.338 | -0.786 | 0.765 |
H6 | -0.064 | 1.086 | 0.993 |
H7 | -0.080 | 1.256 | -0.770 |
H8 | -1.262 | -0.840 | 0.652 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4405 | 2.4297 | 1.0134 | 1.0133 | 2.0605 | 2.0656 | 2.6682 | C2 | 1.4405 | 1.4214 | 2.0205 | 2.0352 | 1.0954 | 1.0905 | 1.9412 | O3 | 2.4297 | 1.4214 | 2.6096 | 2.7338 | 2.0814 | 1.9977 | 0.9607 | H4 | 1.0134 | 2.0205 | 2.6096 | 1.6295 | 2.9101 | 2.3920 | 2.9432 | H5 | 1.0133 | 2.0352 | 2.7338 | 1.6295 | 2.3500 | 2.9217 | 2.6026 | H6 | 2.0605 | 1.0954 | 2.0814 | 2.9101 | 2.3500 | 1.7719 | 2.2937 | H7 | 2.0656 | 1.0905 | 1.9977 | 2.3920 | 2.9217 | 1.7719 | 2.7955 | H8 | 2.6682 | 1.9412 | 0.9607 | 2.9432 | 2.6026 | 2.2937 | 2.7955 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.201 | N1 | C2 | H6 | 107.912 | |
N1 | C2 | H7 | 108.613 | C2 | N1 | H4 | 109.623 | |
C2 | N1 | H5 | 110.878 | C2 | O3 | H8 | 107.581 | |
O3 | C2 | H6 | 110.919 | O3 | C2 | H7 | 104.602 | |
H4 | N1 | H5 | 107.031 | H6 | C2 | H7 | 108.312 |