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 | -503.399740 |
Energy at 298.15K | -503.407711 |
HF Energy | -503.399740 |
Nuclear repulsion energy | 452.954926 |
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' | 3877 | 3500 | 0.00 | |||
2 | A1' | 2054 | 1854 | 0.00 | |||
3 | A1' | 1077 | 972 | 0.00 | |||
4 | A1' | 731 | 660 | 0.00 | |||
5 | A2' | 1530 | 1381 | 0.00 | |||
6 | A2' | 1367 | 1234 | 0.00 | |||
7 | A2' | 694 | 627 | 0.00 | |||
8 | A2" | 860 | 776 | 254.08 | |||
9 | A2" | 710 | 641 | 318.41 | |||
10 | A2" | 152 | 137 | 1.98 | |||
11 | E' | 3874 | 3497 | 208.05 | |||
11 | E' | 3874 | 3497 | 208.05 | |||
12 | E' | 2027 | 1829 | 1254.42 | |||
12 | E' | 2027 | 1829 | 1254.42 | |||
13 | E' | 1623 | 1465 | 366.99 | |||
13 | E' | 1623 | 1465 | 366.99 | |||
14 | E' | 1543 | 1392 | 144.79 | |||
14 | E' | 1543 | 1392 | 144.79 | |||
15 | E' | 1122 | 1012 | 14.59 | |||
15 | E' | 1122 | 1012 | 14.59 | |||
16 | E' | 565 | 510 | 29.12 | |||
16 | E' | 565 | 510 | 29.12 | |||
17 | E' | 430 | 389 | 36.57 | |||
17 | E' | 430 | 389 | 36.57 | |||
18 | E" | 838 | 756 | 0.00 | |||
18 | E" | 838 | 756 | 0.00 | |||
19 | E" | 653 | 589 | 0.00 | |||
19 | E" | 653 | 589 | 0.00 | |||
20 | E" | 168 | 152 | 0.00 | |||
20 | E" | 168 | 152 | 0.00 |
A | B | C |
---|---|---|
0.06908 | 0.06908 | 0.03454 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.227 | 0.708 | 0.000 |
C2 | -1.227 | 0.708 | 0.000 |
C3 | 0.000 | -1.417 | 0.000 |
N4 | 0.000 | 1.328 | 0.000 |
N5 | -1.150 | -0.664 | 0.000 |
N6 | 1.150 | -0.664 | 0.000 |
O7 | 2.255 | 1.302 | 0.000 |
O8 | -2.255 | 1.302 | 0.000 |
O9 | 0.000 | -2.604 | 0.000 |
H10 | 0.000 | 2.325 | 0.000 |
H11 | -2.013 | -1.162 | 0.000 |
H12 | 2.013 | -1.162 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | O7 | O8 | O9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.4538 | 2.4538 | 1.3747 | 2.7451 | 1.3747 | 1.1872 | 3.5322 | 3.5322 | 2.0295 | 3.7417 | 2.0295 | C2 | 2.4538 | 2.4538 | 1.3747 | 1.3747 | 2.7451 | 3.5322 | 1.1872 | 3.5322 | 2.0295 | 2.0295 | 3.7417 | C3 | 2.4538 | 2.4538 | 2.7451 | 1.3747 | 1.3747 | 3.5322 | 3.5322 | 1.1872 | 3.7417 | 2.0295 | 2.0295 | N4 | 1.3747 | 1.3747 | 2.7451 | 2.3009 | 2.3009 | 2.2552 | 2.2552 | 3.9323 | 0.9966 | 3.2029 | 3.2029 | N5 | 2.7451 | 1.3747 | 1.3747 | 2.3009 | 2.3009 | 3.9323 | 2.2552 | 2.2552 | 3.2029 | 0.9966 | 3.2029 | N6 | 1.3747 | 2.7451 | 1.3747 | 2.3009 | 2.3009 | 2.2552 | 3.9323 | 2.2552 | 3.2029 | 3.2029 | 0.9966 | O7 | 1.1872 | 3.5322 | 3.5322 | 2.2552 | 3.9323 | 2.2552 | 4.5101 | 4.5101 | 2.4763 | 4.9289 | 2.4763 | O8 | 3.5322 | 1.1872 | 3.5322 | 2.2552 | 2.2552 | 3.9323 | 4.5101 | 4.5101 | 2.4763 | 2.4763 | 4.9289 | O9 | 3.5322 | 3.5322 | 1.1872 | 3.9323 | 2.2552 | 2.2552 | 4.5101 | 4.5101 | 4.9289 | 2.4763 | 2.4763 | H10 | 2.0295 | 2.0295 | 3.7417 | 0.9966 | 3.2029 | 3.2029 | 2.4763 | 2.4763 | 4.9289 | 4.0270 | 4.0270 | H11 | 3.7417 | 2.0295 | 2.0295 | 3.2029 | 0.9966 | 3.2029 | 4.9289 | 2.4763 | 2.4763 | 4.0270 | 4.0270 | H12 | 2.0295 | 3.7417 | 2.0295 | 3.2029 | 3.2029 | 0.9966 | 2.4763 | 4.9289 | 2.4763 | 4.0270 | 4.0270 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N4 | C2 | 126.375 | C1 | N4 | H10 | 116.812 | |
C1 | N6 | C3 | 126.375 | C1 | N6 | H12 | 116.812 | |
C2 | N4 | H10 | 116.812 | C2 | N5 | C3 | 126.375 | |
C2 | N5 | H11 | 116.812 | C3 | N5 | H11 | 116.812 | |
C3 | N6 | H12 | 116.812 | N4 | C1 | N6 | 113.625 | |
N4 | C1 | O7 | 123.188 | N4 | C2 | N5 | 113.625 | |
N4 | C2 | O8 | 123.188 | N5 | C2 | O8 | 123.188 | |
N5 | C3 | N6 | 113.625 | N5 | C3 | O9 | 123.188 | |
N6 | C1 | O7 | 123.188 | N6 | C3 | O9 | 123.188 |