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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -132.606119 |
Energy at 298.15K | -132.611462 |
HF Energy | -132.324744 |
Nuclear repulsion energy | 71.209728 |
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 | 3714 | 3460 | 12.25 | |||
2 | A | 3600 | 3353 | 14.72 | |||
3 | A | 3297 | 3072 | 15.54 | |||
4 | A | 3214 | 2994 | 0.38 | |||
5 | A | 3203 | 2984 | 17.25 | |||
6 | A | 1773 | 1652 | 89.05 | |||
7 | A | 1756 | 1636 | 54.60 | |||
8 | A | 1553 | 1447 | 1.78 | |||
9 | A | 1409 | 1313 | 5.56 | |||
10 | A | 1330 | 1239 | 39.95 | |||
11 | A | 1097 | 1022 | 14.76 | |||
12 | A | 1044 | 973 | 28.66 | |||
13 | A | 1010 | 941 | 10.20 | |||
14 | A | 877 | 817 | 95.48 | |||
15 | A | 716 | 667 | 0.48 | |||
16 | A | 485 | 452 | 109.37 | |||
17 | A | 481 | 448 | 199.81 | |||
18 | A | 303 | 282 | 162.81 |
A | B | C |
---|---|---|
1.90965 | 0.32969 | 0.28239 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.257 | -0.198 | 0.015 |
C2 | 0.076 | 0.431 | -0.004 |
N3 | -1.190 | -0.169 | -0.061 |
H4 | 1.337 | -1.279 | 0.028 |
H5 | 2.183 | 0.361 | -0.001 |
H6 | 0.040 | 1.516 | -0.020 |
H7 | -1.245 | -1.169 | 0.068 |
H8 | -1.979 | 0.355 | 0.285 |
C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3381 | 2.4490 | 1.0846 | 1.0810 | 2.1027 | 2.6850 | 3.2945 | C2 | 1.3381 | 1.4023 | 2.1251 | 2.1078 | 1.0861 | 2.0763 | 2.0768 | N3 | 2.4490 | 1.4023 | 2.7622 | 3.4148 | 2.0865 | 1.0102 | 1.0083 | H4 | 1.0846 | 2.1251 | 2.7622 | 1.8454 | 3.0823 | 2.5852 | 3.7065 | H5 | 1.0810 | 2.1078 | 3.4148 | 1.8454 | 2.4347 | 3.7545 | 4.1717 | H6 | 2.1027 | 1.0861 | 2.0865 | 3.0823 | 2.4347 | 2.9783 | 2.3487 | H7 | 2.6850 | 2.0763 | 1.0102 | 2.5852 | 3.7545 | 2.9783 | 1.7059 | H8 | 3.2945 | 2.0768 | 1.0083 | 3.7065 | 4.1717 | 2.3487 | 1.7059 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 126.651 | C1 | C2 | H6 | 119.943 | |
C2 | C1 | H4 | 122.253 | C2 | C1 | H5 | 120.848 | |
C2 | N3 | H7 | 117.859 | C2 | N3 | H8 | 118.059 | |
N3 | C2 | H6 | 113.352 | H4 | C1 | H5 | 116.889 | |
H7 | N3 | H8 | 115.381 |