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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -241.565830 |
Energy at 298.15K | -241.575449 |
Nuclear repulsion energy | 195.107390 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1' | 3624 | 3498 | 0.00 | |||
2 | A1' | 2677 | 2584 | 0.00 | |||
3 | A1' | 961 | 927 | 0.00 | |||
4 | A1' | 854 | 825 | 0.00 | |||
5 | A2' | 1393 | 1345 | 0.00 | |||
6 | A2' | 1235 | 1192 | 0.00 | |||
7 | A2' | 1057 | 1020 | 0.00 | |||
8 | A2" | 1016 | 980 | 329.89 | |||
9 | A2" | 755 | 729 | 78.55 | |||
10 | A2" | 473 | 456 | 36.22 | |||
11 | E' | 3627 | 3501 | 40.35 | |||
11 | E' | 3627 | 3501 | 40.35 | |||
12 | E' | 2665 | 2572 | 323.49 | |||
12 | E' | 2665 | 2572 | 323.49 | |||
13 | E' | 1503 | 1451 | 443.94 | |||
13 | E' | 1503 | 1451 | 443.94 | |||
14 | E' | 1416 | 1367 | 156.00 | |||
14 | E' | 1416 | 1367 | 156.00 | |||
15 | E' | 1098 | 1060 | 0.42 | |||
15 | E' | 1098 | 1060 | 0.42 | |||
16 | E' | 938 | 905 | 0.04 | |||
16 | E' | 938 | 905 | 0.04 | |||
17 | E' | 539 | 520 | 0.43 | |||
17 | E' | 539 | 520 | 0.43 | |||
18 | E" | 976 | 942 | 0.00 | |||
18 | E" | 976 | 942 | 0.00 | |||
19 | E" | 800 | 772 | 0.00 | |||
19 | E" | 800 | 772 | 0.00 | |||
20 | E" | 311 | 301 | 0.00 | |||
20 | E" | 311 | 301 | 0.00 |
A | B | C |
---|---|---|
0.17088 | 0.17088 | 0.08544 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.432 | 0.000 |
N2 | 1.240 | -0.716 | 0.000 |
N3 | -1.240 | -0.716 | 0.000 |
B4 | 0.000 | -1.472 | 0.000 |
B5 | -1.275 | 0.736 | 0.000 |
B6 | 1.275 | 0.736 | 0.000 |
H7 | 0.000 | 2.450 | 0.000 |
H8 | 2.122 | -1.225 | 0.000 |
H9 | -2.122 | -1.225 | 0.000 |
H10 | 0.000 | -2.668 | 0.000 |
H11 | -2.310 | 1.334 | 0.000 |
H12 | 2.310 | 1.334 | 0.000 |
N1 | N2 | N3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 2.4796 | 2.4796 | 2.9034 | 1.4521 | 1.4521 | 1.0181 | 3.3997 | 3.3997 | 4.0993 | 2.3124 | 2.3124 | N2 | 2.4796 | 2.4796 | 1.4521 | 2.9034 | 1.4521 | 3.3997 | 1.0181 | 3.3997 | 2.3124 | 4.0993 | 2.3124 | N3 | 2.4796 | 2.4796 | 1.4521 | 1.4521 | 2.9034 | 3.3997 | 3.3997 | 1.0181 | 2.3124 | 2.3124 | 4.0993 | B4 | 2.9034 | 1.4521 | 1.4521 | 2.5493 | 2.5493 | 3.9215 | 2.1358 | 2.1358 | 1.1959 | 3.6344 | 3.6344 | B5 | 1.4521 | 2.9034 | 1.4521 | 2.5493 | 2.5493 | 2.1358 | 3.9215 | 2.1358 | 3.6344 | 1.1959 | 3.6344 | B6 | 1.4521 | 1.4521 | 2.9034 | 2.5493 | 2.5493 | 2.1358 | 2.1358 | 3.9215 | 3.6344 | 3.6344 | 1.1959 | H7 | 1.0181 | 3.3997 | 3.3997 | 3.9215 | 2.1358 | 2.1358 | 4.2430 | 4.2430 | 5.1174 | 2.5657 | 2.5657 | H8 | 3.3997 | 1.0181 | 3.3997 | 2.1358 | 3.9215 | 2.1358 | 4.2430 | 4.2430 | 2.5657 | 5.1174 | 2.5657 | H9 | 3.3997 | 3.3997 | 1.0181 | 2.1358 | 2.1358 | 3.9215 | 4.2430 | 4.2430 | 2.5657 | 2.5657 | 5.1174 | H10 | 4.0993 | 2.3124 | 2.3124 | 1.1959 | 3.6344 | 3.6344 | 5.1174 | 2.5657 | 2.5657 | 4.6206 | 4.6206 | H11 | 2.3124 | 4.0993 | 2.3124 | 3.6344 | 1.1959 | 3.6344 | 2.5657 | 5.1174 | 2.5657 | 4.6206 | 4.6206 | H12 | 2.3124 | 2.3124 | 4.0993 | 3.6344 | 3.6344 | 1.1959 | 2.5657 | 2.5657 | 5.1174 | 4.6206 | 4.6206 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | B5 | N3 | 117.252 | N1 | B5 | H11 | 121.374 | |
N1 | B6 | N2 | 117.252 | N1 | B6 | H12 | 121.374 | |
N2 | B4 | N3 | 117.252 | N2 | B4 | H10 | 121.374 | |
N2 | B6 | H12 | 121.374 | N3 | B4 | H10 | 121.374 | |
N3 | B5 | H11 | 121.374 | B4 | N2 | B6 | 122.748 | |
B4 | N2 | H8 | 118.626 | B4 | N3 | B5 | 122.748 | |
B4 | N3 | H9 | 118.626 | B5 | N1 | B6 | 122.748 | |
B5 | N1 | H7 | 118.626 | B5 | N3 | H9 | 118.626 | |
B6 | N1 | H7 | 118.626 | B6 | N2 | H8 | 118.626 |