Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3 | 1A |
hartrees | |
---|---|
Energy at 0K | -205.947751 |
Energy at 298.15K | -205.957999 |
HF Energy | -205.264710 |
Nuclear repulsion energy | 137.221316 |
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 | 3515 | 3372 | ||||
2 | A | 3414 | 3275 | ||||
3 | A | 3073 | 2948 | ||||
4 | A | 1699 | 1630 | ||||
5 | A | 1403 | 1346 | ||||
6 | A | 999 | 959 | ||||
7 | A | 890 | 854 | ||||
8 | A | 560 | 537 | ||||
9 | A | 318 | 305 | ||||
10 | E | 3515 | 3372 | ||||
10 | E | 3515 | 3372 | ||||
11 | E | 3418 | 3278 | ||||
11 | E | 3417 | 3278 | ||||
12 | E | 1711 | 1642 | ||||
12 | E | 1711 | 1642 | ||||
13 | E | 1449 | 1390 | ||||
13 | E | 1449 | 1390 | ||||
14 | E | 1253 | 1202 | ||||
14 | E | 1253 | 1202 | ||||
15 | E | 1080 | 1036 | ||||
15 | E | 1080 | 1036 | ||||
16 | E | 969 | 929 | ||||
16 | E | 968 | 929 | ||||
17 | E | 447 | 429 | ||||
17 | E | 447 | 428 | ||||
18 | E | 303 | 291 | ||||
18 | E | 303 | 291 |
A | B | C |
---|---|---|
0.28973 | 0.28973 | 0.16680 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.370 |
H2 | 0.000 | 0.000 | 1.469 |
N3 | 0.000 | 1.401 | -0.056 |
N4 | 1.213 | -0.701 | -0.056 |
N5 | -1.213 | -0.701 | -0.056 |
H6 | 0.883 | 1.825 | 0.244 |
H7 | 1.138 | -1.677 | 0.244 |
H8 | -2.022 | -0.147 | 0.244 |
H9 | 0.015 | 1.428 | -1.082 |
H10 | 1.229 | -0.727 | -1.082 |
H11 | -1.244 | -0.700 | -1.082 |
C1 | H2 | N3 | N4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0994 | 1.4645 | 1.4645 | 1.4645 | 2.0310 | 2.0310 | 2.0310 | 2.0363 | 2.0363 | 2.0363 | H2 | 1.0994 | 2.0713 | 2.0713 | 2.0713 | 2.3685 | 2.3685 | 2.3685 | 2.9236 | 2.9236 | 2.9236 | N3 | 1.4645 | 2.0713 | 2.4269 | 2.4269 | 1.0246 | 3.2959 | 2.5642 | 1.0264 | 2.6631 | 2.6490 | N4 | 1.4645 | 2.0713 | 2.4269 | 2.4269 | 2.5642 | 1.0246 | 3.2959 | 2.6490 | 1.0264 | 2.6631 | N5 | 1.4645 | 2.0713 | 2.4269 | 2.4269 | 3.2959 | 2.5642 | 1.0246 | 2.6631 | 2.6490 | 1.0264 | H6 | 2.0310 | 2.3685 | 1.0246 | 2.5642 | 3.2959 | 3.5111 | 3.5111 | 1.6340 | 2.8964 | 3.5582 | H7 | 2.0310 | 2.3685 | 3.2959 | 1.0246 | 2.5642 | 3.5111 | 3.5111 | 3.5582 | 1.6340 | 2.8964 | H8 | 2.0310 | 2.3685 | 2.5642 | 3.2959 | 1.0246 | 3.5111 | 3.5111 | 2.8964 | 3.5582 | 1.6340 | H9 | 2.0363 | 2.9236 | 1.0264 | 2.6490 | 2.6631 | 1.6340 | 3.5582 | 2.8964 | 2.4729 | 2.4729 | H10 | 2.0363 | 2.9236 | 2.6631 | 1.0264 | 2.6490 | 2.8964 | 1.6340 | 3.5582 | 2.4729 | 2.4729 | H11 | 2.0363 | 2.9236 | 2.6490 | 2.6631 | 1.0264 | 3.5582 | 2.8964 | 1.6340 | 2.4729 | 2.4729 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 108.061 | C1 | N3 | H9 | 108.387 | |
C1 | N4 | H7 | 108.061 | C1 | N4 | H10 | 108.387 | |
C1 | N5 | H8 | 108.061 | C1 | N5 | H11 | 108.387 | |
H2 | C1 | N3 | 106.910 | H2 | C1 | N4 | 106.910 | |
H2 | C1 | N5 | 106.910 | N3 | C1 | N4 | 111.906 | |
N3 | C1 | N5 | 111.906 | N4 | C1 | N5 | 111.906 | |
H6 | N3 | H9 | 105.629 | H7 | N4 | H10 | 105.629 | |
H8 | N5 | H11 | 105.629 |