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 | C3 | 1A |
hartrees | |
---|---|
Energy at 0K | -206.119700 |
Energy at 298.15K | -206.129925 |
HF Energy | -205.353367 |
Nuclear repulsion energy | 137.634762 |
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 | 3567 | 3433 | ||||
2 | A | 3468 | 3338 | ||||
3 | A | 3079 | 2963 | ||||
4 | A | 1643 | 1581 | ||||
5 | A | 1366 | 1315 | ||||
6 | A | 958 | 923 | ||||
7 | A | 874 | 841 | ||||
8 | A | 567 | 545 | ||||
9 | A | 338 | 325 | ||||
10 | E | 3568 | 3434 | ||||
10 | E | 3568 | 3434 | ||||
11 | E | 3472 | 3342 | ||||
11 | E | 3472 | 3342 | ||||
12 | E | 1652 | 1590 | ||||
12 | E | 1651 | 1590 | ||||
13 | E | 1433 | 1379 | ||||
13 | E | 1433 | 1379 | ||||
14 | E | 1240 | 1193 | ||||
14 | E | 1240 | 1193 | ||||
15 | E | 1056 | 1017 | ||||
15 | E | 1056 | 1017 | ||||
16 | E | 924 | 890 | ||||
16 | E | 924 | 889 | ||||
17 | E | 451 | 434 | ||||
17 | E | 451 | 434 | ||||
18 | E | 282 | 271 | ||||
18 | E | 281 | 270 |
A | B | C |
---|---|---|
0.29140 | 0.29140 | 0.16756 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.376 |
H2 | 0.000 | 0.000 | 1.470 |
N3 | 0.000 | 1.397 | -0.053 |
N4 | 1.210 | -0.698 | -0.053 |
N5 | -1.210 | -0.698 | -0.053 |
H6 | 0.891 | 1.819 | 0.198 |
H7 | 1.130 | -1.681 | 0.198 |
H8 | -2.021 | -0.138 | 0.198 |
H9 | -0.075 | 1.436 | -1.068 |
H10 | 1.281 | -0.653 | -1.068 |
H11 | -1.206 | -0.783 | -1.068 |
C1 | H2 | N3 | N4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0941 | 1.4613 | 1.4613 | 1.4613 | 2.0333 | 2.0333 | 2.0333 | 2.0382 | 2.0382 | 2.0382 | H2 | 1.0941 | 2.0669 | 2.0669 | 2.0669 | 2.3921 | 2.3921 | 2.3921 | 2.9177 | 2.9177 | 2.9177 | N3 | 1.4613 | 2.0669 | 2.4192 | 2.4192 | 1.0175 | 3.2883 | 2.5496 | 1.0187 | 2.6218 | 2.6897 | N4 | 1.4613 | 2.0669 | 2.4192 | 2.4192 | 2.5496 | 1.0175 | 3.2883 | 2.6897 | 1.0187 | 2.6218 | N5 | 1.4613 | 2.0669 | 2.4192 | 2.4192 | 3.2883 | 2.5496 | 1.0175 | 2.6218 | 2.6897 | 1.0187 | H6 | 2.0333 | 2.3921 | 1.0175 | 2.5496 | 3.2883 | 3.5082 | 3.5082 | 1.6378 | 2.8046 | 3.5733 | H7 | 2.0333 | 2.3921 | 3.2883 | 1.0175 | 2.5496 | 3.5082 | 3.5081 | 3.5733 | 1.6378 | 2.8046 | H8 | 2.0333 | 2.3921 | 2.5496 | 3.2883 | 1.0175 | 3.5082 | 3.5081 | 2.8046 | 3.5733 | 1.6378 | H9 | 2.0382 | 2.9177 | 1.0187 | 2.6897 | 2.6218 | 1.6378 | 3.5733 | 2.8046 | 2.4902 | 2.4902 | H10 | 2.0382 | 2.9177 | 2.6218 | 1.0187 | 2.6897 | 2.8046 | 1.6378 | 3.5733 | 2.4902 | 2.4902 | H11 | 2.0382 | 2.9177 | 2.6897 | 2.6218 | 1.0187 | 3.5733 | 2.8046 | 1.6378 | 2.4902 | 2.4902 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 108.907 | C1 | N3 | H9 | 109.241 | |
C1 | N4 | H7 | 108.907 | C1 | N4 | H10 | 109.241 | |
C1 | N5 | H8 | 108.907 | C1 | N5 | H11 | 109.241 | |
H2 | C1 | N3 | 107.092 | H2 | C1 | N4 | 107.092 | |
H2 | C1 | N5 | 107.092 | N3 | C1 | N4 | 111.742 | |
N3 | C1 | N5 | 111.742 | N4 | C1 | N5 | 111.742 | |
H6 | N3 | H9 | 107.091 | H7 | N4 | H10 | 107.091 | |
H8 | N5 | H11 | 107.091 |