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 | -205.973415 |
Energy at 298.15K | -205.983683 |
HF Energy | -205.290090 |
Nuclear repulsion energy | 138.094037 |
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 | 3654 | 3415 | 0.00 | |||
2 | A | 3542 | 3310 | 3.43 | |||
3 | A | 3153 | 2946 | 34.61 | |||
4 | A | 1683 | 1572 | 52.07 | |||
5 | A | 1397 | 1306 | 1.50 | |||
6 | A | 973 | 909 | 12.22 | |||
7 | A | 898 | 839 | 0.33 | |||
8 | A | 566 | 529 | 24.12 | |||
9 | A | 320 | 299 | 79.43 | |||
10 | E | 3655 | 3415 | 0.51 | |||
10 | E | 3655 | 3415 | 0.51 | |||
11 | E | 3547 | 3315 | 0.05 | |||
11 | E | 3547 | 3315 | 0.05 | |||
12 | E | 1695 | 1584 | 23.90 | |||
12 | E | 1695 | 1584 | 23.90 | |||
13 | E | 1459 | 1363 | 28.78 | |||
13 | E | 1459 | 1363 | 28.78 | |||
14 | E | 1258 | 1176 | 61.13 | |||
14 | E | 1258 | 1176 | 61.13 | |||
15 | E | 1083 | 1012 | 36.08 | |||
15 | E | 1083 | 1012 | 36.08 | |||
16 | E | 945 | 883 | 234.58 | |||
16 | E | 945 | 883 | 234.58 | |||
17 | E | 453 | 423 | 42.34 | |||
17 | E | 453 | 423 | 42.34 | |||
18 | E | 302 | 283 | 20.59 | |||
18 | E | 302 | 283 | 20.59 |
A | B | C |
---|---|---|
0.29318 | 0.29318 | 0.16864 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.368 |
H2 | 0.000 | 0.000 | 1.459 |
N3 | 0.000 | 1.393 | -0.055 |
N4 | 1.206 | -0.697 | -0.055 |
N5 | -1.206 | -0.697 | -0.055 |
H6 | 0.875 | 1.817 | 0.236 |
H7 | 1.136 | -1.666 | 0.236 |
H8 | -2.011 | -0.151 | 0.236 |
H9 | -0.003 | 1.425 | -1.071 |
H10 | 1.235 | -0.710 | -1.071 |
H11 | -1.232 | -0.715 | -1.071 |
C1 | H2 | N3 | N4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0910 | 1.4559 | 1.4559 | 1.4559 | 2.0212 | 2.0212 | 2.0212 | 2.0251 | 2.0251 | 2.0251 | H2 | 1.0910 | 2.0575 | 2.0575 | 2.0575 | 2.3586 | 2.3586 | 2.3586 | 2.9037 | 2.9037 | 2.9037 | N3 | 1.4559 | 2.0575 | 2.4129 | 2.4129 | 1.0152 | 3.2766 | 2.5520 | 1.0164 | 2.6420 | 2.6448 | N4 | 1.4559 | 2.0575 | 2.4129 | 2.4129 | 2.5520 | 1.0152 | 3.2766 | 2.6448 | 1.0164 | 2.6420 | N5 | 1.4559 | 2.0575 | 2.4129 | 2.4129 | 3.2766 | 2.5520 | 1.0152 | 2.6420 | 2.6448 | 1.0164 | H6 | 2.0212 | 2.3586 | 1.0152 | 2.5520 | 3.2766 | 3.4933 | 3.4933 | 1.6230 | 2.8676 | 3.5443 | H7 | 2.0212 | 2.3586 | 3.2766 | 1.0152 | 2.5520 | 3.4933 | 3.4933 | 3.5443 | 1.6230 | 2.8676 | H8 | 2.0212 | 2.3586 | 2.5520 | 3.2766 | 1.0152 | 3.4933 | 3.4933 | 2.8676 | 3.5443 | 1.6230 | H9 | 2.0251 | 2.9037 | 1.0164 | 2.6448 | 2.6420 | 1.6230 | 3.5443 | 2.8676 | 2.4678 | 2.4678 | H10 | 2.0251 | 2.9037 | 2.6420 | 1.0164 | 2.6448 | 2.8676 | 1.6230 | 3.5443 | 2.4678 | 2.4678 | H11 | 2.0251 | 2.9037 | 2.6448 | 2.6420 | 1.0164 | 3.5443 | 2.8676 | 1.6230 | 2.4678 | 2.4678 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 108.435 | C1 | N3 | H9 | 108.683 | |
C1 | N4 | H7 | 108.434 | C1 | N4 | H10 | 108.683 | |
C1 | N5 | H8 | 108.434 | C1 | N5 | H11 | 108.683 | |
H2 | C1 | N3 | 106.897 | H2 | C1 | N4 | 106.897 | |
H2 | C1 | N5 | 106.897 | N3 | C1 | N4 | 111.918 | |
N3 | C1 | N5 | 111.918 | N4 | C1 | N5 | 111.918 | |
H6 | N3 | H9 | 106.047 | H7 | N4 | H10 | 106.047 | |
H8 | N5 | H11 | 106.047 |