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 | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -96.212559 |
Energy at 298.15K | -96.219701 |
HF Energy | -95.747606 |
Nuclear repulsion energy | 47.601147 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3067 | 2965 | ||||
2 | A1 | 3040 | 2939 | ||||
3 | A1 | 1414 | 1367 | ||||
4 | A1 | 1379 | 1333 | ||||
5 | A1 | 945 | 914 | ||||
6 | A2 | 273 | 264 | ||||
7 | E | 3169 | 3064 | ||||
7 | E | 3169 | 3064 | ||||
8 | E | 2994 | 2895 | ||||
8 | E | 2994 | 2894 | ||||
9 | E | 1527 | 1476 | ||||
9 | E | 1526 | 1476 | ||||
10 | E | 1495 | 1445 | ||||
10 | E | 1494 | 1445 | ||||
11 | E | 1249 | 1207 | ||||
11 | E | 1248 | 1207 | ||||
12 | E | 881 | 852 | ||||
12 | E | 881 | 852 |
A | B | C |
---|---|---|
2.76978 | 0.67034 | 0.67034 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.799 |
N2 | 0.000 | 0.000 | 0.706 |
H3 | 0.000 | -1.035 | -1.135 |
H4 | -0.896 | 0.517 | -1.135 |
H5 | 0.896 | 0.517 | -1.135 |
H6 | 0.000 | 0.971 | 1.086 |
H7 | -0.840 | -0.485 | 1.086 |
H8 | 0.840 | -0.485 | 1.086 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5053 | 1.0881 | 1.0881 | 1.0881 | 2.1201 | 2.1201 | 2.1201 | N2 | 1.5053 | 2.1121 | 2.1121 | 2.1121 | 1.0421 | 1.0421 | 1.0421 | H3 | 1.0881 | 2.1121 | 1.7926 | 1.7926 | 2.9923 | 2.4373 | 2.4373 | H4 | 1.0881 | 2.1121 | 1.7926 | 1.7926 | 2.4373 | 2.4373 | 2.9923 | H5 | 1.0881 | 2.1121 | 1.7926 | 1.7926 | 2.4373 | 2.9923 | 2.4373 | H6 | 2.1201 | 1.0421 | 2.9923 | 2.4373 | 2.4373 | 1.6810 | 1.6810 | H7 | 2.1201 | 1.0421 | 2.4373 | 2.4373 | 2.9923 | 1.6810 | 1.6810 | H8 | 2.1201 | 1.0421 | 2.4373 | 2.9923 | 2.4373 | 1.6810 | 1.6810 |