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 | -505.791846 |
Energy at 298.15K | -505.799124 |
HF Energy | -505.791846 |
Nuclear repulsion energy | 445.201603 |
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' | 3547 | 3522 | 0.00 | |||
2 | A1' | 1787 | 1775 | 0.00 | |||
3 | A1' | 962 | 955 | 0.00 | |||
4 | A1' | 645 | 640 | 0.00 | |||
5 | A2' | 1320 | 1311 | 0.00 | |||
6 | A2' | 1163 | 1155 | 0.00 | |||
7 | A2' | 606 | 602 | 0.00 | |||
8 | A2" | 727 | 722 | 55.77 | |||
9 | A2" | 650 | 646 | 223.16 | |||
10 | A2" | 122 | 121 | 2.74 | |||
11 | E' | 3544 | 3520 | 134.57 | |||
11 | E' | 3544 | 3520 | 134.58 | |||
12 | E' | 1767 | 1755 | 833.34 | |||
12 | E' | 1767 | 1755 | 833.34 | |||
13 | E' | 1409 | 1399 | 286.70 | |||
13 | E' | 1409 | 1399 | 286.69 | |||
14 | E' | 1355 | 1346 | 51.31 | |||
14 | E' | 1355 | 1346 | 51.31 | |||
15 | E' | 994 | 987 | 12.77 | |||
15 | E' | 994 | 987 | 12.77 | |||
16 | E' | 500 | 496 | 26.12 | |||
16 | E' | 500 | 496 | 26.12 | |||
17 | E' | 376 | 374 | 20.71 | |||
17 | E' | 376 | 374 | 20.71 | |||
18 | E" | 728 | 723 | 0.00 | |||
18 | E" | 728 | 723 | 0.00 | |||
19 | E" | 584 | 580 | 0.00 | |||
19 | E" | 584 | 580 | 0.00 | |||
20 | E" | 149 | 148 | 0.00 | |||
20 | E" | 149 | 148 | 0.00 |
A | B | C |
---|---|---|
0.06666 | 0.06666 | 0.03333 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.248 | 0.720 | 0.000 |
C2 | -1.248 | 0.720 | 0.000 |
C3 | 0.000 | -1.441 | 0.000 |
N4 | 0.000 | 1.341 | 0.000 |
N5 | -1.162 | -0.671 | 0.000 |
N6 | 1.162 | -0.671 | 0.000 |
O7 | 2.301 | 1.328 | 0.000 |
O8 | -2.301 | 1.328 | 0.000 |
O9 | 0.000 | -2.657 | 0.000 |
H10 | 0.000 | 2.357 | 0.000 |
H11 | -2.041 | -1.179 | 0.000 |
H12 | 2.041 | -1.179 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | O7 | O8 | O9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.4953 | 2.4953 | 1.3936 | 2.7818 | 1.3936 | 1.2160 | 3.6001 | 3.6001 | 2.0582 | 3.7979 | 2.0582 | C2 | 2.4953 | 2.4953 | 1.3936 | 1.3936 | 2.7818 | 3.6001 | 1.2160 | 3.6001 | 2.0582 | 2.0582 | 3.7979 | C3 | 2.4953 | 2.4953 | 2.7818 | 1.3936 | 1.3936 | 3.6001 | 3.6001 | 1.2160 | 3.7979 | 2.0582 | 2.0582 | N4 | 1.3936 | 1.3936 | 2.7818 | 2.3230 | 2.3230 | 2.3008 | 2.3008 | 3.9978 | 1.0161 | 3.2430 | 3.2430 | N5 | 2.7818 | 1.3936 | 1.3936 | 2.3230 | 2.3230 | 3.9978 | 2.3008 | 2.3008 | 3.2430 | 1.0161 | 3.2430 | N6 | 1.3936 | 2.7818 | 1.3936 | 2.3230 | 2.3230 | 2.3008 | 3.9978 | 2.3008 | 3.2430 | 3.2430 | 1.0161 | O7 | 1.2160 | 3.6001 | 3.6001 | 2.3008 | 3.9978 | 2.3008 | 4.6014 | 4.6014 | 2.5203 | 5.0139 | 2.5203 | O8 | 3.6001 | 1.2160 | 3.6001 | 2.3008 | 2.3008 | 3.9978 | 4.6014 | 4.6014 | 2.5203 | 2.5203 | 5.0139 | O9 | 3.6001 | 3.6001 | 1.2160 | 3.9978 | 2.3008 | 2.3008 | 4.6014 | 4.6014 | 5.0139 | 2.5203 | 2.5203 | H10 | 2.0582 | 2.0582 | 3.7979 | 1.0161 | 3.2430 | 3.2430 | 2.5203 | 2.5203 | 5.0139 | 4.0829 | 4.0829 | H11 | 3.7979 | 2.0582 | 2.0582 | 3.2430 | 1.0161 | 3.2430 | 5.0139 | 2.5203 | 2.5203 | 4.0829 | 4.0829 | H12 | 2.0582 | 3.7979 | 2.0582 | 3.2430 | 3.2430 | 1.0161 | 2.5203 | 5.0139 | 2.5203 | 4.0829 | 4.0829 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N4 | C2 | 127.087 | C1 | N4 | H10 | 116.457 | |
C1 | N6 | C3 | 127.087 | C1 | N6 | H12 | 116.457 | |
C2 | N4 | H10 | 116.457 | C2 | N5 | C3 | 127.087 | |
C2 | N5 | H11 | 116.457 | C3 | N5 | H11 | 116.457 | |
C3 | N6 | H12 | 116.457 | N4 | C1 | N6 | 112.913 | |
N4 | C1 | O7 | 123.543 | N4 | C2 | N5 | 112.913 | |
N4 | C2 | O8 | 123.543 | N5 | C2 | O8 | 123.543 | |
N5 | C3 | N6 | 112.913 | N5 | C3 | O9 | 123.543 | |
N6 | C1 | O7 | 123.543 | N6 | C3 | O9 | 123.543 |