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 | -202.869551 |
Energy at 298.15K | -202.879348 |
HF Energy | -202.664238 |
Nuclear repulsion energy | 133.210625 |
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 | 3777 | 3357 | 26.20 | |||
2 | A | 3584 | 3186 | 14.18 | |||
3 | A | 3438 | 3056 | 2.54 | |||
4 | A | 1910 | 1698 | 10.61 | |||
5 | A | 1552 | 1379 | 0.08 | |||
6 | A | 1161 | 1032 | 0.51 | |||
7 | A | 917 | 815 | 3.35 | |||
8 | A | 529 | 470 | 18.64 | |||
9 | A | 259 | 231 | 101.33 | |||
10 | E | 3775 | 3355 | 2.88 | |||
10 | E | 3775 | 3355 | 2.88 | |||
11 | E | 3592 | 3193 | 11.01 | |||
11 | E | 3592 | 3193 | 11.01 | |||
12 | E | 1914 | 1702 | 2.66 | |||
12 | E | 1914 | 1702 | 2.66 | |||
13 | E | 1562 | 1388 | 27.39 | |||
13 | E | 1562 | 1388 | 27.39 | |||
14 | E | 1357 | 1206 | 41.79 | |||
14 | E | 1357 | 1206 | 41.79 | |||
15 | E | 1222 | 1086 | 7.10 | |||
15 | E | 1222 | 1086 | 7.10 | |||
16 | E | 1066 | 948 | 84.41 | |||
16 | E | 1066 | 948 | 84.41 | |||
17 | E | 414 | 368 | 22.73 | |||
17 | E | 414 | 368 | 22.73 | |||
18 | E | 267 | 238 | 16.09 | |||
18 | E | 267 | 238 | 16.09 |
A | B | C |
---|---|---|
0.27272 | 0.27272 | 0.15735 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.382 |
H2 | 0.000 | 0.000 | 1.495 |
N3 | 0.000 | 1.450 | -0.074 |
N4 | 1.256 | -0.725 | -0.074 |
N5 | -1.256 | -0.725 | -0.074 |
H6 | 0.883 | 1.847 | 0.353 |
H7 | 1.158 | -1.688 | 0.353 |
H8 | -2.041 | -0.159 | 0.353 |
H9 | 0.271 | 1.400 | -1.098 |
H10 | 1.077 | -0.935 | -1.098 |
H11 | -1.348 | -0.465 | -1.098 |
C1 | H2 | N3 | N4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1135 | 1.5199 | 1.5199 | 1.5199 | 2.0474 | 2.0474 | 2.0474 | 2.0551 | 2.0551 | 2.0551 | H2 | 1.1135 | 2.1366 | 2.1366 | 2.1366 | 2.3442 | 2.3442 | 2.3442 | 2.9595 | 2.9595 | 2.9595 | N3 | 1.5199 | 2.1366 | 2.5113 | 2.5113 | 1.0583 | 3.3722 | 2.6336 | 1.0606 | 2.8099 | 2.5559 | N4 | 1.5199 | 2.1366 | 2.5113 | 2.5113 | 2.6336 | 1.0583 | 3.3722 | 2.5559 | 1.0606 | 2.8099 | N5 | 1.5199 | 2.1366 | 2.5113 | 2.5113 | 3.3722 | 2.6336 | 1.0583 | 2.8099 | 2.5559 | 1.0606 | H6 | 2.0474 | 2.3442 | 1.0583 | 2.6336 | 3.3722 | 3.5458 | 3.5458 | 1.6371 | 3.1436 | 3.5255 | H7 | 2.0474 | 2.3442 | 3.3722 | 1.0583 | 2.6336 | 3.5458 | 3.5458 | 3.5255 | 1.6371 | 3.1436 | H8 | 2.0474 | 2.3442 | 2.6336 | 3.3722 | 1.0583 | 3.5458 | 3.5458 | 3.1436 | 3.5255 | 1.6371 | H9 | 2.0551 | 2.9595 | 1.0606 | 2.5559 | 2.8099 | 1.6371 | 3.5255 | 3.1436 | 2.4699 | 2.4699 | H10 | 2.0551 | 2.9595 | 2.8099 | 1.0606 | 2.5559 | 3.1436 | 1.6371 | 3.5255 | 2.4699 | 2.4699 | H11 | 2.0551 | 2.9595 | 2.5559 | 2.8099 | 1.0606 | 3.5255 | 3.1436 | 1.6371 | 2.4699 | 2.4699 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 103.699 | C1 | N3 | H9 | 104.158 | |
C1 | N4 | H7 | 103.699 | C1 | N4 | H10 | 104.158 | |
C1 | N5 | H8 | 103.699 | C1 | N5 | H11 | 104.158 | |
H2 | C1 | N3 | 107.450 | H2 | C1 | N4 | 107.450 | |
H2 | C1 | N5 | 107.450 | N3 | C1 | N4 | 111.415 | |
N3 | C1 | N5 | 111.415 | N4 | C1 | N5 | 111.415 | |
H6 | N3 | H9 | 101.181 | H7 | N4 | H10 | 101.181 | |
H8 | N5 | H11 | 101.181 |