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 | -206.037024 |
Energy at 298.15K | -206.047171 |
HF Energy | -205.299923 |
Nuclear repulsion energy | 137.341922 |
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 | 3617 | 3471 | ||||
2 | A | 3509 | 3367 | ||||
3 | A | 3113 | 2987 | ||||
4 | A | 1681 | 1613 | ||||
5 | A | 1373 | 1318 | ||||
6 | A | 946 | 907 | ||||
7 | A | 874 | 839 | ||||
8 | A | 559 | 536 | ||||
9 | A | 324 | 311 | ||||
10 | E | 3617 | 3471 | ||||
10 | E | 3617 | 3471 | ||||
11 | E | 3513 | 3371 | ||||
11 | E | 3513 | 3371 | ||||
12 | E | 1692 | 1624 | ||||
12 | E | 1692 | 1623 | ||||
13 | E | 1439 | 1381 | ||||
13 | E | 1439 | 1381 | ||||
14 | E | 1238 | 1188 | ||||
14 | E | 1238 | 1188 | ||||
15 | E | 1062 | 1019 | ||||
15 | E | 1062 | 1019 | ||||
16 | E | 914 | 877 | ||||
16 | E | 914 | 877 | ||||
17 | E | 445 | 427 | ||||
17 | E | 445 | 427 | ||||
18 | E | 272 | 261 | ||||
18 | E | 272 | 261 |
A | B | C |
---|---|---|
0.28988 | 0.28988 | 0.16651 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.371 |
H2 | 0.000 | 0.000 | 1.464 |
N3 | 0.000 | 1.400 | -0.055 |
N4 | 1.212 | -0.700 | -0.055 |
N5 | -1.212 | -0.700 | -0.055 |
H6 | 0.875 | 1.838 | 0.225 |
H7 | 1.154 | -1.677 | 0.225 |
H8 | -2.029 | -0.161 | 0.225 |
H9 | -0.059 | 1.457 | -1.070 |
H10 | 1.291 | -0.677 | -1.070 |
H11 | -1.232 | -0.779 | -1.070 |
C1 | H2 | N3 | N4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0936 | 1.4628 | 1.4628 | 1.4628 | 2.0406 | 2.0406 | 2.0406 | 2.0497 | 2.0497 | 2.0497 | H2 | 1.0936 | 2.0655 | 2.0655 | 2.0655 | 2.3828 | 2.3828 | 2.3828 | 2.9239 | 2.9239 | 2.9239 | N3 | 1.4628 | 2.0655 | 2.4241 | 2.4241 | 1.0178 | 3.2974 | 2.5752 | 1.0189 | 2.6479 | 2.7011 | N4 | 1.4628 | 2.0655 | 2.4241 | 2.4241 | 2.5752 | 1.0178 | 3.2974 | 2.7011 | 1.0189 | 2.6479 | N5 | 1.4628 | 2.0655 | 2.4241 | 2.4241 | 3.2974 | 2.5752 | 1.0178 | 2.6479 | 2.7011 | 1.0189 | H6 | 2.0406 | 2.3828 | 1.0178 | 2.5752 | 3.2974 | 3.5254 | 3.5254 | 1.6419 | 2.8598 | 3.6009 | H7 | 2.0406 | 2.3828 | 3.2974 | 1.0178 | 2.5752 | 3.5254 | 3.5254 | 3.6009 | 1.6419 | 2.8598 | H8 | 2.0406 | 2.3828 | 2.5752 | 3.2974 | 1.0178 | 3.5254 | 3.5254 | 2.8598 | 3.6009 | 1.6419 | H9 | 2.0497 | 2.9239 | 1.0189 | 2.7011 | 2.6479 | 1.6419 | 3.6009 | 2.8598 | 2.5248 | 2.5248 | H10 | 2.0497 | 2.9239 | 2.6479 | 1.0189 | 2.7011 | 2.8598 | 1.6419 | 3.6009 | 2.5248 | 2.5248 | H11 | 2.0497 | 2.9239 | 2.7011 | 2.6479 | 1.0189 | 3.6009 | 2.8598 | 1.6419 | 2.5248 | 2.5248 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 109.386 | C1 | N3 | H9 | 110.079 | |
C1 | N4 | H7 | 109.386 | C1 | N4 | H10 | 110.079 | |
C1 | N5 | H8 | 109.386 | C1 | N5 | H11 | 110.079 | |
H2 | C1 | N3 | 106.905 | H2 | C1 | N4 | 106.905 | |
H2 | C1 | N5 | 106.905 | N3 | C1 | N4 | 111.911 | |
N3 | C1 | N5 | 111.911 | N4 | C1 | N5 | 111.911 | |
H6 | N3 | H9 | 107.449 | H7 | N4 | H10 | 107.449 | |
H8 | N5 | H11 | 107.449 |