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 | Cs | 1A' |
hartrees | |
---|---|
Energy at 0K | -171.740205 |
Energy at 298.15K | |
HF Energy | -171.015606 |
Nuclear repulsion energy | 102.701253 |
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' | 3145 | 3006 | ||||
2 | A' | 3076 | 2941 | ||||
3 | A' | 3061 | 2926 | ||||
4 | A' | 2303 | 2202 | ||||
5 | A' | 1517 | 1450 | ||||
6 | A' | 1491 | 1426 | ||||
7 | A' | 1441 | 1378 | ||||
8 | A' | 1373 | 1313 | ||||
9 | A' | 1106 | 1058 | ||||
10 | A' | 1027 | 981 | ||||
11 | A' | 841 | 804 | ||||
12 | A' | 532 | 509 | ||||
13 | A' | 204 | 195 | ||||
14 | A" | 3150 | 3011 | ||||
15 | A" | 3118 | 2981 | ||||
16 | A" | 1513 | 1447 | ||||
17 | A" | 1297 | 1240 | ||||
18 | A" | 1127 | 1077 | ||||
19 | A" | 796 | 761 | ||||
20 | A" | 371 | 354 | ||||
21 | A" | 224 | 214 |
A | B | C |
---|---|---|
0.92065 | 0.15660 | 0.14086 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.512 | 0.561 | 0.000 |
C2 | 0.000 | 0.822 | 0.000 |
C3 | -0.774 | -0.428 | 0.000 |
N4 | -1.358 | -1.432 | 0.000 |
H5 | 2.051 | 1.510 | 0.000 |
H6 | 1.805 | -0.007 | 0.885 |
H7 | 1.805 | -0.007 | -0.885 |
H8 | -0.291 | 1.399 | 0.881 |
H9 | -0.291 | 1.399 | -0.881 |
C1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5345 | 2.4900 | 3.4942 | 1.0915 | 1.0911 | 1.0911 | 2.1752 | 2.1752 | C2 | 1.5345 | 1.4700 | 2.6321 | 2.1632 | 2.1743 | 2.1743 | 1.0925 | 1.0925 | C3 | 2.4900 | 1.4700 | 1.1623 | 3.4251 | 2.7581 | 2.7581 | 2.0845 | 2.0845 | N4 | 3.4942 | 2.6321 | 1.1623 | 4.5031 | 3.5803 | 3.5803 | 3.1511 | 3.1511 | H5 | 1.0915 | 2.1632 | 3.4251 | 4.5031 | 1.7729 | 1.7729 | 2.5052 | 2.5052 | H6 | 1.0911 | 2.1743 | 2.7581 | 3.5803 | 1.7729 | 1.7694 | 2.5239 | 3.0803 | H7 | 1.0911 | 2.1743 | 2.7581 | 3.5803 | 1.7729 | 1.7694 | 3.0803 | 2.5239 | H8 | 2.1752 | 1.0925 | 2.0845 | 3.1511 | 2.5052 | 2.5239 | 3.0803 | 1.7622 | H9 | 2.1752 | 1.0925 | 2.0845 | 3.1511 | 2.5052 | 3.0803 | 2.5239 | 1.7622 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.923 | C1 | C2 | H8 | 110.665 | |
C1 | C2 | H9 | 110.665 | C2 | C1 | H5 | 109.775 | |
C2 | C1 | H6 | 110.679 | C2 | C1 | H7 | 110.679 | |
C2 | C3 | N4 | 178.454 | C3 | C2 | H8 | 107.959 | |
C3 | C2 | H9 | 107.959 | H5 | C1 | H6 | 108.646 | |
H5 | C1 | H7 | 108.646 | H6 | C1 | H7 | 108.357 | |
H8 | C2 | H9 | 107.506 |