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 | -206.250025 |
Energy at 298.15K | -206.260123 |
HF Energy | -205.360007 |
Nuclear repulsion energy | 137.730828 |
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 | 3554 | 3445 | ||||
2 | A | 3457 | 3350 | ||||
3 | A | 3064 | 2970 | ||||
4 | A | 1639 | 1589 | ||||
5 | A | 1360 | 1318 | ||||
6 | A | 948 | 919 | ||||
7 | A | 864 | 837 | ||||
8 | A | 551 | 534 | ||||
9 | A | 301 | 292 | ||||
10 | E | 3554 | 3445 | ||||
10 | E | 3553 | 3444 | ||||
11 | E | 3461 | 3355 | ||||
11 | E | 3461 | 3355 | ||||
12 | E | 1649 | 1598 | ||||
12 | E | 1649 | 1598 | ||||
13 | E | 1418 | 1375 | ||||
13 | E | 1418 | 1375 | ||||
14 | E | 1228 | 1190 | ||||
14 | E | 1228 | 1190 | ||||
15 | E | 1053 | 1020 | ||||
15 | E | 1053 | 1020 | ||||
16 | E | 918 | 890 | ||||
16 | E | 917 | 889 | ||||
17 | E | 438 | 425 | ||||
17 | E | 438 | 424 | ||||
18 | E | 264 | 256 | ||||
18 | E | 264 | 256 |
A | B | C |
---|---|---|
0.29164 | 0.29164 | 0.16767 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.373 |
H2 | 0.000 | 0.000 | 1.466 |
N3 | 0.000 | 1.398 | -0.053 |
N4 | 1.210 | -0.699 | -0.053 |
N5 | -1.210 | -0.699 | -0.053 |
H6 | 0.889 | 1.814 | 0.209 |
H7 | 1.126 | -1.677 | 0.209 |
H8 | -2.016 | -0.137 | 0.209 |
H9 | -0.034 | 1.427 | -1.070 |
H10 | 1.252 | -0.684 | -1.070 |
H11 | -1.219 | -0.743 | -1.070 |
C1 | H2 | N3 | N4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0927 | 1.4612 | 1.4612 | 1.4612 | 2.0269 | 2.0269 | 2.0269 | 2.0298 | 2.0298 | 2.0298 | H2 | 1.0927 | 2.0643 | 2.0643 | 2.0643 | 2.3793 | 2.3793 | 2.3793 | 2.9101 | 2.9101 | 2.9101 | N3 | 1.4612 | 2.0643 | 2.4206 | 2.4206 | 1.0165 | 3.2850 | 2.5467 | 1.0178 | 2.6334 | 2.6644 | N4 | 1.4612 | 2.0643 | 2.4206 | 2.4206 | 2.5467 | 1.0165 | 3.2850 | 2.6644 | 1.0178 | 2.6334 | N5 | 1.4612 | 2.0643 | 2.4206 | 2.4206 | 3.2850 | 2.5467 | 1.0165 | 2.6334 | 2.6644 | 1.0178 | H6 | 2.0269 | 2.3793 | 1.0165 | 2.5467 | 3.2850 | 3.4992 | 3.4992 | 1.6245 | 2.8299 | 3.5519 | H7 | 2.0269 | 2.3793 | 3.2850 | 1.0165 | 2.5467 | 3.4992 | 3.4992 | 3.5519 | 1.6245 | 2.8299 | H8 | 2.0269 | 2.3793 | 2.5467 | 3.2850 | 1.0165 | 3.4992 | 3.4992 | 2.8299 | 3.5519 | 1.6245 | H9 | 2.0298 | 2.9101 | 1.0178 | 2.6644 | 2.6334 | 1.6245 | 3.5519 | 2.8299 | 2.4716 | 2.4716 | H10 | 2.0298 | 2.9101 | 2.6334 | 1.0178 | 2.6644 | 2.8299 | 1.6245 | 3.5519 | 2.4716 | 2.4716 | H11 | 2.0298 | 2.9101 | 2.6644 | 2.6334 | 1.0178 | 3.5519 | 2.8299 | 1.6245 | 2.4716 | 2.4716 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 108.449 | C1 | N3 | H9 | 108.604 | |
C1 | N4 | H7 | 108.449 | C1 | N4 | H10 | 108.604 | |
C1 | N5 | H8 | 108.449 | C1 | N5 | H11 | 108.604 | |
H2 | C1 | N3 | 106.977 | H2 | C1 | N4 | 106.977 | |
H2 | C1 | N5 | 106.977 | N3 | C1 | N4 | 111.846 | |
N3 | C1 | N5 | 111.846 | N4 | C1 | N5 | 111.846 | |
H6 | N3 | H9 | 105.983 | H7 | N4 | H10 | 105.983 | |
H8 | N5 | H11 | 105.983 |