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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -506.318090 |
Energy at 298.15K | -506.325466 |
HF Energy | -506.318090 |
Nuclear repulsion energy | 447.377153 |
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' | 3618 | 3493 | 0.00 | |||
2 | A1' | 1842 | 1778 | 0.00 | |||
3 | A1' | 987 | 953 | 0.00 | |||
4 | A1' | 664 | 641 | 0.00 | |||
5 | A2' | 1392 | 1344 | 0.00 | |||
6 | A2' | 1186 | 1145 | 0.00 | |||
7 | A2' | 637 | 615 | 0.00 | |||
8 | A2" | 739 | 713 | 85.89 | |||
9 | A2" | 647 | 625 | 279.55 | |||
10 | A2" | 131 | 127 | 2.34 | |||
11 | E' | 3615 | 3490 | 159.22 | |||
11 | E' | 3615 | 3490 | 159.24 | |||
12 | E' | 1816 | 1753 | 1020.27 | |||
12 | E' | 1816 | 1753 | 1020.23 | |||
13 | E' | 1451 | 1401 | 228.74 | |||
13 | E' | 1451 | 1401 | 228.66 | |||
14 | E' | 1409 | 1360 | 203.52 | |||
14 | E' | 1409 | 1360 | 203.55 | |||
15 | E' | 1026 | 991 | 18.80 | |||
15 | E' | 1026 | 991 | 18.80 | |||
16 | E' | 519 | 501 | 30.42 | |||
16 | E' | 519 | 501 | 30.42 | |||
17 | E' | 392 | 379 | 24.07 | |||
17 | E' | 392 | 379 | 24.07 | |||
18 | E" | 739 | 714 | 0.00 | |||
18 | E" | 739 | 714 | 0.00 | |||
19 | E" | 571 | 551 | 0.00 | |||
19 | E" | 571 | 551 | 0.00 | |||
20 | E" | 141 | 136 | 0.00 | |||
20 | E" | 141 | 136 | 0.00 |
A | B | C |
---|---|---|
0.06734 | 0.06734 | 0.03367 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.243 | 0.717 | 0.000 |
C2 | -1.243 | 0.717 | 0.000 |
C3 | 0.000 | -1.435 | 0.000 |
N4 | 0.000 | 1.339 | 0.000 |
N5 | -1.160 | -0.670 | 0.000 |
N6 | 1.160 | -0.670 | 0.000 |
O7 | 2.287 | 1.320 | 0.000 |
O8 | -2.287 | 1.320 | 0.000 |
O9 | 0.000 | -2.640 | 0.000 |
H10 | 0.000 | 2.349 | 0.000 |
H11 | -2.035 | -1.175 | 0.000 |
H12 | 2.035 | -1.175 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | O7 | O8 | O9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.4852 | 2.4852 | 1.3894 | 2.7739 | 1.3894 | 1.2056 | 3.5804 | 3.5804 | 2.0512 | 3.7842 | 2.0512 | C2 | 2.4852 | 2.4852 | 1.3894 | 1.3894 | 2.7739 | 3.5804 | 1.2056 | 3.5804 | 2.0512 | 2.0512 | 3.7842 | C3 | 2.4852 | 2.4852 | 2.7739 | 1.3894 | 1.3894 | 3.5804 | 3.5804 | 1.2056 | 3.7842 | 2.0512 | 2.0512 | N4 | 1.3894 | 1.3894 | 2.7739 | 2.3193 | 2.3193 | 2.2867 | 2.2867 | 3.9794 | 1.0103 | 3.2340 | 3.2340 | N5 | 2.7739 | 1.3894 | 1.3894 | 2.3193 | 2.3193 | 3.9794 | 2.2867 | 2.2867 | 3.2340 | 1.0103 | 3.2340 | N6 | 1.3894 | 2.7739 | 1.3894 | 2.3193 | 2.3193 | 2.2867 | 3.9794 | 2.2867 | 3.2340 | 3.2340 | 1.0103 | O7 | 1.2056 | 3.5804 | 3.5804 | 2.2867 | 3.9794 | 2.2867 | 4.5733 | 4.5733 | 2.5076 | 4.9898 | 2.5076 | O8 | 3.5804 | 1.2056 | 3.5804 | 2.2867 | 2.2867 | 3.9794 | 4.5733 | 4.5733 | 2.5076 | 2.5076 | 4.9898 | O9 | 3.5804 | 3.5804 | 1.2056 | 3.9794 | 2.2867 | 2.2867 | 4.5733 | 4.5733 | 4.9898 | 2.5076 | 2.5076 | H10 | 2.0512 | 2.0512 | 3.7842 | 1.0103 | 3.2340 | 3.2340 | 2.5076 | 2.5076 | 4.9898 | 4.0692 | 4.0692 | H11 | 3.7842 | 2.0512 | 2.0512 | 3.2340 | 1.0103 | 3.2340 | 4.9898 | 2.5076 | 2.5076 | 4.0692 | 4.0692 | H12 | 2.0512 | 3.7842 | 2.0512 | 3.2340 | 3.2340 | 1.0103 | 2.5076 | 4.9898 | 2.5076 | 4.0692 | 4.0692 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N4 | C2 | 126.846 | C1 | N4 | H10 | 116.577 | |
C1 | N6 | C3 | 126.846 | C1 | N6 | H12 | 116.577 | |
C2 | N4 | H10 | 116.577 | C2 | N5 | C3 | 126.846 | |
C2 | N5 | H11 | 116.577 | C3 | N5 | H11 | 116.577 | |
C3 | N6 | H12 | 116.577 | N4 | C1 | N6 | 113.154 | |
N4 | C1 | O7 | 123.423 | N4 | C2 | N5 | 113.154 | |
N4 | C2 | O8 | 123.423 | N5 | C2 | O8 | 123.423 | |
N5 | C3 | N6 | 113.154 | N5 | C3 | O9 | 123.423 | |
N6 | C1 | O7 | 123.423 | N6 | C3 | O9 | 123.423 |