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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -209.562186 |
Energy at 298.15K | |
HF Energy | -208.827055 |
Nuclear repulsion energy | 160.110826 |
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 | 3757 | 3532 | 78.92 | |||
2 | A1 | 3334 | 3135 | 0.17 | |||
3 | A1 | 3311 | 3113 | 3.03 | |||
4 | A1 | 1546 | 1454 | 11.54 | |||
5 | A1 | 1457 | 1370 | 4.02 | |||
6 | A1 | 1197 | 1125 | 4.37 | |||
7 | A1 | 1107 | 1041 | 11.17 | |||
8 | A1 | 1045 | 982 | 23.87 | |||
9 | A1 | 900 | 847 | 0.14 | |||
10 | A2 | 862 | 810 | 0.00 | |||
11 | A2 | 705 | 663 | 0.00 | |||
12 | A2 | 616 | 579 | 0.00 | |||
13 | B1 | 838 | 788 | 1.54 | |||
14 | B1 | 742 | 698 | 131.37 | |||
15 | B1 | 644 | 606 | 0.82 | |||
16 | B1 | 462 | 434 | 70.77 | |||
17 | B2 | 3326 | 3128 | 3.96 | |||
18 | B2 | 3299 | 3102 | 2.26 | |||
19 | B2 | 1612 | 1516 | 2.02 | |||
20 | B2 | 1524 | 1433 | 9.78 | |||
21 | B2 | 1323 | 1244 | 1.69 | |||
22 | B2 | 1176 | 1106 | 1.88 | |||
23 | B2 | 1078 | 1013 | 20.18 | |||
24 | B2 | 879 | 826 | 1.21 |
A | B | C |
---|---|---|
0.30277 | 0.29752 | 0.15006 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.125 |
H2 | 0.000 | 0.000 | 2.133 |
C3 | 0.000 | 1.127 | 0.336 |
C4 | 0.000 | -1.127 | 0.336 |
C5 | 0.000 | 0.717 | -0.989 |
C6 | 0.000 | -0.717 | -0.989 |
H7 | 0.000 | 2.121 | 0.774 |
H8 | 0.000 | -2.121 | 0.774 |
H9 | 0.000 | 1.373 | -1.857 |
H10 | 0.000 | -1.373 | -1.857 |
N1 | H2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0079 | 1.3759 | 1.3759 | 2.2326 | 2.2326 | 2.1501 | 2.1501 | 3.2832 | 3.2832 | H2 | 1.0079 | 2.1214 | 2.1214 | 3.2035 | 3.2035 | 2.5191 | 2.5191 | 4.2198 | 4.2198 | C3 | 1.3759 | 2.1214 | 2.2535 | 1.3866 | 2.2703 | 1.0870 | 3.2775 | 2.2066 | 3.3251 | C4 | 1.3759 | 2.1214 | 2.2535 | 2.2703 | 1.3866 | 3.2775 | 1.0870 | 3.3251 | 2.2066 | C5 | 2.2326 | 3.2035 | 1.3866 | 2.2703 | 1.4341 | 2.2543 | 3.3416 | 1.0879 | 2.2629 | C6 | 2.2326 | 3.2035 | 2.2703 | 1.3866 | 1.4341 | 3.3416 | 2.2543 | 2.2629 | 1.0879 | H7 | 2.1501 | 2.5191 | 1.0870 | 3.2775 | 2.2543 | 3.3416 | 4.2426 | 2.7361 | 4.3742 | H8 | 2.1501 | 2.5191 | 3.2775 | 1.0870 | 3.3416 | 2.2543 | 4.2426 | 4.3742 | 2.7361 | H9 | 3.2832 | 4.2198 | 2.2066 | 3.3251 | 1.0879 | 2.2629 | 2.7361 | 4.3742 | 2.7455 | H10 | 3.2832 | 4.2198 | 3.3251 | 2.2066 | 2.2629 | 1.0879 | 4.3742 | 2.7361 | 2.7455 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C5 | 107.836 | N1 | C3 | H7 | 121.169 | |
N1 | C4 | C6 | 107.836 | N1 | C4 | H8 | 121.169 | |
H2 | N1 | C3 | 125.022 | H2 | N1 | C4 | 125.022 | |
C3 | N1 | C4 | 109.956 | C3 | C5 | C6 | 107.186 | |
C3 | C5 | H9 | 125.749 | C4 | C6 | C5 | 107.186 | |
C4 | C6 | H10 | 125.749 | C5 | C3 | H7 | 130.996 | |
C5 | C6 | H10 | 127.064 | C6 | C4 | H8 | 130.996 | |
C6 | C5 | H9 | 127.064 |