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 | -502.800671 |
Energy at 298.15K | -502.808139 |
HF Energy | -502.800671 |
Nuclear repulsion energy | 440.130981 |
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' | 3495 | 3333 | 0.00 | |||
2 | A1' | 1760 | 1678 | 0.00 | |||
3 | A1' | 964 | 919 | 0.00 | |||
4 | A1' | 631 | 601 | 0.00 | |||
5 | A2' | 1380 | 1316 | 0.00 | |||
6 | A2' | 1127 | 1074 | 0.00 | |||
7 | A2' | 593 | 566 | 0.00 | |||
8 | A2" | 829 | 791 | 340.28 | |||
9 | A2" | 695 | 663 | 160.41 | |||
10 | A2" | 160 | 153 | 2.11 | |||
11 | E' | 3492 | 3329 | 118.09 | |||
11 | E' | 3492 | 3329 | 118.07 | |||
12 | E' | 1746 | 1665 | 591.48 | |||
12 | E' | 1746 | 1665 | 591.43 | |||
13 | E' | 1389 | 1324 | 4.56 | |||
13 | E' | 1389 | 1324 | 4.56 | |||
14 | E' | 1359 | 1295 | 327.76 | |||
14 | E' | 1359 | 1295 | 327.77 | |||
15 | E' | 991 | 945 | 4.56 | |||
15 | E' | 991 | 945 | 4.56 | |||
16 | E' | 492 | 469 | 24.05 | |||
16 | E' | 492 | 469 | 24.05 | |||
17 | E' | 372 | 354 | 18.18 | |||
17 | E' | 372 | 354 | 18.18 | |||
18 | E" | 771 | 735 | 0.00 | |||
18 | E" | 771 | 735 | 0.00 | |||
19 | E" | 661 | 630 | 0.00 | |||
19 | E" | 661 | 630 | 0.00 | |||
20 | E" | 161 | 154 | 0.00 | |||
20 | E" | 161 | 154 | 0.00 |
A | B | C |
---|---|---|
0.06508 | 0.06508 | 0.03254 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.261 | 0.728 | 0.000 |
C2 | -1.261 | 0.728 | 0.000 |
C3 | 0.000 | -1.456 | 0.000 |
N4 | 0.000 | 1.348 | 0.000 |
N5 | -1.167 | -0.674 | 0.000 |
N6 | 1.167 | -0.674 | 0.000 |
O7 | 2.334 | 1.347 | 0.000 |
O8 | -2.334 | 1.347 | 0.000 |
O9 | 0.000 | -2.695 | 0.000 |
H10 | 0.000 | 2.372 | 0.000 |
H11 | -2.054 | -1.186 | 0.000 |
H12 | 2.054 | -1.186 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | O7 | O8 | O9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.5219 | 2.5218 | 1.4050 | 2.8036 | 1.4050 | 1.2389 | 3.6477 | 3.6477 | 2.0716 | 3.8276 | 2.0716 | C2 | 2.5219 | 2.5218 | 1.4050 | 1.4050 | 2.8036 | 3.6477 | 1.2389 | 3.6477 | 2.0716 | 2.0716 | 3.8276 | C3 | 2.5218 | 2.5218 | 2.8036 | 1.4050 | 1.4050 | 3.6477 | 3.6477 | 1.2389 | 3.8276 | 2.0716 | 2.0716 | N4 | 1.4050 | 1.4050 | 2.8036 | 2.3342 | 2.3342 | 2.3338 | 2.3338 | 4.0425 | 1.0240 | 3.2614 | 3.2614 | N5 | 2.8036 | 1.4050 | 1.4050 | 2.3342 | 2.3342 | 4.0425 | 2.3338 | 2.3338 | 3.2614 | 1.0240 | 3.2614 | N6 | 1.4050 | 2.8036 | 1.4050 | 2.3342 | 2.3342 | 2.3338 | 4.0425 | 2.3338 | 3.2614 | 3.2614 | 1.0240 | O7 | 1.2389 | 3.6477 | 3.6477 | 2.3338 | 4.0425 | 2.3338 | 4.6676 | 4.6676 | 2.5487 | 5.0665 | 2.5487 | O8 | 3.6477 | 1.2389 | 3.6477 | 2.3338 | 2.3338 | 4.0425 | 4.6676 | 4.6676 | 2.5487 | 2.5487 | 5.0665 | O9 | 3.6477 | 3.6477 | 1.2389 | 4.0425 | 2.3338 | 2.3338 | 4.6676 | 4.6676 | 5.0665 | 2.5487 | 2.5487 | H10 | 2.0716 | 2.0716 | 3.8276 | 1.0240 | 3.2614 | 3.2614 | 2.5487 | 2.5487 | 5.0665 | 4.1078 | 4.1078 | H11 | 3.8276 | 2.0716 | 2.0716 | 3.2614 | 1.0240 | 3.2614 | 5.0665 | 2.5487 | 2.5487 | 4.1078 | 4.1078 | H12 | 2.0716 | 3.8276 | 2.0716 | 3.2614 | 3.2614 | 1.0240 | 2.5487 | 5.0665 | 2.5487 | 4.1078 | 4.1078 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N4 | C2 | 127.658 | C1 | N4 | H10 | 116.171 | |
C1 | N6 | C3 | 127.658 | C1 | N6 | H12 | 116.171 | |
C2 | N4 | H10 | 116.171 | C2 | N5 | C3 | 127.658 | |
C2 | N5 | H11 | 116.171 | C3 | N5 | H11 | 116.171 | |
C3 | N6 | H12 | 116.171 | N4 | C1 | N6 | 112.342 | |
N4 | C1 | O7 | 123.829 | N4 | C2 | N5 | 112.342 | |
N4 | C2 | O8 | 123.829 | N5 | C2 | O8 | 123.829 | |
N5 | C3 | N6 | 112.342 | N5 | C3 | O9 | 123.829 | |
N6 | C1 | O7 | 123.829 | N6 | C3 | O9 | 123.829 |