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 | -504.770276 |
Energy at 298.15K | -504.777664 |
HF Energy | -503.381884 |
Nuclear repulsion energy | 446.625121 |
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' | 3652 | 3449 | 0.00 | |||
2 | A1' | 1913 | 1806 | 0.00 | |||
3 | A1' | 1009 | 953 | 0.00 | |||
4 | A1' | 685 | 647 | 0.00 | |||
5 | A2' | 1414 | 1335 | 0.00 | |||
6 | A2' | 1287 | 1215 | 0.00 | |||
7 | A2' | 633 | 598 | 0.00 | |||
8 | A2" | 724 | 684 | 96.60 | |||
9 | A2" | 667 | 629 | 382.08 | |||
10 | A2" | 118 | 111 | 0.07 | |||
11 | E' | 3650 | 3447 | 162.90 | |||
11 | E' | 3650 | 3447 | 162.90 | |||
12 | E' | 1896 | 1790 | 972.23 | |||
12 | E' | 1896 | 1790 | 972.25 | |||
13 | E' | 1519 | 1435 | 379.31 | |||
13 | E' | 1519 | 1435 | 379.32 | |||
14 | E' | 1440 | 1360 | 44.70 | |||
14 | E' | 1440 | 1360 | 44.70 | |||
15 | E' | 1058 | 999 | 14.77 | |||
15 | E' | 1058 | 999 | 14.78 | |||
16 | E' | 526 | 497 | 22.95 | |||
16 | E' | 526 | 497 | 22.95 | |||
17 | E' | 395 | 373 | 28.97 | |||
17 | E' | 395 | 373 | 28.99 | |||
18 | E" | 741 | 699 | 0.00 | |||
18 | E" | 741 | 699 | 0.00 | |||
19 | E" | 596 | 562 | 0.00 | |||
19 | E" | 596 | 562 | 0.00 | |||
20 | E" | 144 | 136 | 0.00 | |||
20 | E" | 144 | 136 | 0.00 |
A | B | C |
---|---|---|
0.06711 | 0.06711 | 0.03356 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.243 | 0.718 | 0.000 |
C2 | -1.243 | 0.718 | 0.000 |
C3 | 0.000 | -1.435 | 0.000 |
N4 | 0.000 | 1.338 | 0.000 |
N5 | -1.159 | -0.669 | 0.000 |
N6 | 1.159 | -0.669 | 0.000 |
O7 | 2.293 | 1.324 | 0.000 |
O8 | -2.293 | 1.324 | 0.000 |
O9 | 0.000 | -2.647 | 0.000 |
H10 | 0.000 | 2.352 | 0.000 |
H11 | -2.037 | -1.176 | 0.000 |
H12 | 2.037 | -1.176 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | O7 | O8 | O9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.4856 | 2.4856 | 1.3891 | 2.7730 | 1.3891 | 1.2123 | 3.5871 | 3.5871 | 2.0533 | 3.7871 | 2.0533 | C2 | 2.4856 | 2.4856 | 1.3891 | 1.3891 | 2.7730 | 3.5871 | 1.2123 | 3.5871 | 2.0533 | 2.0533 | 3.7871 | C3 | 2.4856 | 2.4856 | 2.7730 | 1.3891 | 1.3891 | 3.5871 | 3.5871 | 1.2123 | 3.7871 | 2.0533 | 2.0533 | N4 | 1.3891 | 1.3891 | 2.7730 | 2.3174 | 2.3174 | 2.2927 | 2.2927 | 3.9853 | 1.0141 | 3.2356 | 3.2356 | N5 | 2.7730 | 1.3891 | 1.3891 | 2.3174 | 2.3174 | 3.9853 | 2.2927 | 2.2927 | 3.2356 | 1.0141 | 3.2356 | N6 | 1.3891 | 2.7730 | 1.3891 | 2.3174 | 2.3174 | 2.2927 | 3.9853 | 2.2927 | 3.2356 | 3.2356 | 1.0141 | O7 | 1.2123 | 3.5871 | 3.5871 | 2.2927 | 3.9853 | 2.2927 | 4.5854 | 4.5854 | 2.5128 | 4.9994 | 2.5128 | O8 | 3.5871 | 1.2123 | 3.5871 | 2.2927 | 2.2927 | 3.9853 | 4.5854 | 4.5854 | 2.5128 | 2.5128 | 4.9994 | O9 | 3.5871 | 3.5871 | 1.2123 | 3.9853 | 2.2927 | 2.2927 | 4.5854 | 4.5854 | 4.9994 | 2.5128 | 2.5128 | H10 | 2.0533 | 2.0533 | 3.7871 | 1.0141 | 3.2356 | 3.2356 | 2.5128 | 2.5128 | 4.9994 | 4.0739 | 4.0739 | H11 | 3.7871 | 2.0533 | 2.0533 | 3.2356 | 1.0141 | 3.2356 | 4.9994 | 2.5128 | 2.5128 | 4.0739 | 4.0739 | H12 | 2.0533 | 3.7871 | 2.0533 | 3.2356 | 3.2356 | 1.0141 | 2.5128 | 4.9994 | 2.5128 | 4.0739 | 4.0739 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N4 | C2 | 126.944 | C1 | N4 | H10 | 116.528 | |
C1 | N6 | C3 | 126.944 | C1 | N6 | H12 | 116.528 | |
C2 | N4 | H10 | 116.528 | C2 | N5 | C3 | 126.944 | |
C2 | N5 | H11 | 116.528 | C3 | N5 | H11 | 116.528 | |
C3 | N6 | H12 | 116.528 | N4 | C1 | N6 | 113.056 | |
N4 | C1 | O7 | 123.472 | N4 | C2 | N5 | 113.056 | |
N4 | C2 | O8 | 123.472 | N5 | C2 | O8 | 123.472 | |
N5 | C3 | N6 | 113.056 | N5 | C3 | O9 | 123.472 | |
N6 | C1 | O7 | 123.472 | N6 | C3 | O9 | 123.472 |