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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -133.668861 |
Energy at 298.15K | -133.674291 |
HF Energy | -133.124927 |
Nuclear repulsion energy | 71.625341 |
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 | 3706 | 3527 | 20.95 | |||
2 | A | 3591 | 3417 | 16.35 | |||
3 | A | 3306 | 3146 | 6.21 | |||
4 | A | 3214 | 3058 | 5.79 | |||
5 | A | 3196 | 3041 | 5.76 | |||
6 | A | 1717 | 1634 | 131.67 | |||
7 | A | 1651 | 1571 | 22.13 | |||
8 | A | 1463 | 1392 | 2.27 | |||
9 | A | 1340 | 1275 | 8.83 | |||
10 | A | 1298 | 1235 | 36.18 | |||
11 | A | 1082 | 1030 | 14.28 | |||
12 | A | 1005 | 957 | 29.01 | |||
13 | A | 965 | 918 | 2.90 | |||
14 | A | 809 | 770 | 62.19 | |||
15 | A | 727 | 692 | 40.06 | |||
16 | A | 617 | 587 | 247.59 | |||
17 | A | 464 | 441 | 3.99 | |||
18 | A | 350 | 333 | 46.17 |
A | B | C |
---|---|---|
1.88940 | 0.33561 | 0.28756 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.248 | -0.199 | 0.017 |
C2 | 0.069 | 0.433 | -0.001 |
N3 | -1.187 | -0.168 | -0.092 |
H4 | 1.318 | -1.278 | 0.026 |
H5 | 2.166 | 0.365 | 0.001 |
H6 | 0.032 | 1.515 | -0.019 |
H7 | -1.190 | -1.151 | 0.131 |
H8 | -1.916 | 0.319 | 0.403 |
C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3375 | 2.4368 | 1.0815 | 1.0775 | 2.1013 | 2.6192 | 3.2283 | C2 | 1.3375 | 1.3945 | 2.1186 | 2.0981 | 1.0830 | 2.0273 | 2.0279 | N3 | 2.4368 | 1.3945 | 2.7423 | 3.3956 | 2.0791 | 1.0083 | 1.0066 | H4 | 1.0815 | 2.1186 | 2.7423 | 1.8487 | 3.0751 | 2.5132 | 3.6263 | H5 | 1.0775 | 2.0981 | 3.3956 | 1.8487 | 2.4238 | 3.6843 | 4.1011 | H6 | 2.1013 | 1.0830 | 2.0791 | 3.0751 | 2.4238 | 2.9366 | 2.3237 | H7 | 2.6192 | 2.0273 | 1.0083 | 2.5132 | 3.6843 | 2.9366 | 1.6624 | H8 | 3.2283 | 2.0279 | 1.0066 | 3.6263 | 4.1011 | 2.3237 | 1.6624 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 126.225 | C1 | C2 | H6 | 120.116 | |
C2 | C1 | H4 | 121.923 | C2 | C1 | H5 | 120.252 | |
C2 | N3 | H7 | 114.108 | C2 | N3 | H8 | 114.290 | |
N3 | C2 | H6 | 113.516 | H4 | C1 | H5 | 117.811 | |
H7 | N3 | H8 | 111.189 |