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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -188.777451 |
Energy at 298.15K | |
HF Energy | -188.121438 |
Nuclear repulsion energy | 116.772220 |
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 | 3625 | 3514 | 3.69 | |||
2 | A | 3513 | 3405 | 0.15 | |||
3 | A | 3195 | 3097 | 0.14 | |||
4 | A | 1741 | 1687 | 0.15 | |||
5 | A | 1624 | 1574 | 18.31 | |||
6 | A | 1325 | 1284 | 0.55 | |||
7 | A | 1278 | 1239 | 0.02 | |||
8 | A | 1038 | 1006 | 0.25 | |||
9 | A | 928 | 899 | 71.74 | |||
10 | A | 796 | 772 | 108.38 | |||
11 | A | 548 | 531 | 1.83 | |||
12 | A | 316 | 306 | 1.47 | |||
13 | A | 248 | 241 | 16.90 | |||
14 | B | 3625 | 3513 | 10.75 | |||
15 | B | 3512 | 3403 | 4.63 | |||
16 | B | 3198 | 3099 | 39.39 | |||
17 | B | 1633 | 1583 | 48.66 | |||
18 | B | 1381 | 1339 | 9.94 | |||
19 | B | 1184 | 1148 | 105.69 | |||
20 | B | 1119 | 1084 | 1.21 | |||
21 | B | 795 | 771 | 137.36 | |||
22 | B | 738 | 715 | 191.26 | |||
23 | B | 338 | 328 | 34.50 | |||
24 | B | 246 | 239 | 95.27 |
A | B | C |
---|---|---|
1.40374 | 0.13107 | 0.12181 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.318 | 0.597 | 0.039 |
C2 | -0.318 | -0.597 | 0.039 |
N3 | -0.318 | 1.860 | -0.114 |
N4 | 0.318 | -1.860 | -0.114 |
H5 | 1.413 | 0.639 | 0.042 |
H6 | -1.413 | -0.639 | 0.042 |
H7 | -1.333 | 1.780 | -0.080 |
H8 | 1.333 | -1.780 | -0.080 |
H9 | -0.023 | 2.525 | 0.599 |
H10 | 0.023 | -2.525 | 0.599 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3533 | 1.4227 | 2.4619 | 1.0954 | 2.1272 | 2.0352 | 2.5875 | 2.0362 | 3.1853 | C2 | 1.3533 | 2.4619 | 1.4227 | 2.1272 | 1.0954 | 2.5875 | 2.0352 | 3.1853 | 2.0362 | N3 | 1.4227 | 2.4619 | 3.7742 | 2.1245 | 2.7325 | 1.0188 | 3.9974 | 1.0185 | 4.4555 | N4 | 2.4619 | 1.4227 | 3.7742 | 2.7325 | 2.1245 | 3.9974 | 1.0188 | 4.4555 | 1.0185 | H5 | 1.0954 | 2.1272 | 2.1245 | 2.7325 | 3.1013 | 2.9767 | 2.4231 | 2.4352 | 3.4999 | H6 | 2.1272 | 1.0954 | 2.7325 | 2.1245 | 3.1013 | 2.4231 | 2.9767 | 3.4999 | 2.4352 | H7 | 2.0352 | 2.5875 | 1.0188 | 3.9974 | 2.9767 | 2.4231 | 4.4481 | 1.6532 | 4.5643 | H8 | 2.5875 | 2.0352 | 3.9974 | 1.0188 | 2.4231 | 2.9767 | 4.4481 | 4.5643 | 1.6532 | H9 | 2.0362 | 3.1853 | 1.0185 | 4.4555 | 2.4352 | 3.4999 | 1.6532 | 4.5643 | 5.0497 | H10 | 3.1853 | 2.0362 | 4.4555 | 1.0185 | 3.4999 | 2.4352 | 4.5643 | 1.6532 | 5.0497 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 124.942 | C1 | C2 | H6 | 120.248 | |
C1 | N3 | H7 | 111.879 | C1 | N3 | H9 | 111.982 | |
C2 | C1 | N3 | 124.942 | C2 | C1 | H5 | 120.248 | |
C2 | N4 | H8 | 111.879 | C2 | N4 | H10 | 111.982 | |
N3 | C1 | H5 | 114.442 | N4 | C2 | H6 | 114.442 | |
H7 | N3 | H9 | 108.485 | H8 | N4 | H10 | 108.485 |