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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -303.050947 |
Energy at 298.15K | -303.061207 |
HF Energy | -302.058123 |
Nuclear repulsion energy | 248.976293 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3735 | 3735 | 23.46 | |||
2 | A | 3271 | 3271 | 11.91 | |||
3 | A | 3221 | 3221 | 10.61 | |||
4 | A | 3135 | 3135 | 4.19 | |||
5 | A | 1880 | 1880 | 259.84 | |||
6 | A | 1589 | 1589 | 13.43 | |||
7 | A | 1561 | 1561 | 0.09 | |||
8 | A | 1539 | 1539 | 8.63 | |||
9 | A | 1511 | 1511 | 2.81 | |||
10 | A | 1247 | 1247 | 0.22 | |||
11 | A | 1222 | 1222 | 0.76 | |||
12 | A | 1183 | 1183 | 6.92 | |||
13 | A | 961 | 961 | 0.49 | |||
14 | A | 572 | 572 | 116.07 | |||
15 | A | 459 | 459 | 44.17 | |||
16 | A | 231 | 231 | 3.29 | |||
17 | A | 201 | 201 | 0.08 | |||
18 | A | 110 | 110 | 0.38 | |||
19 | B | 3733 | 3733 | 12.25 | |||
20 | B | 3271 | 3271 | 7.57 | |||
21 | B | 3221 | 3221 | 52.06 | |||
22 | B | 3135 | 3135 | 95.73 | |||
23 | B | 1631 | 1631 | 390.23 | |||
24 | B | 1576 | 1576 | 8.66 | |||
25 | B | 1556 | 1556 | 67.85 | |||
26 | B | 1515 | 1515 | 10.10 | |||
27 | B | 1321 | 1321 | 203.81 | |||
28 | B | 1199 | 1199 | 21.06 | |||
29 | B | 1183 | 1183 | 13.59 | |||
30 | B | 1089 | 1089 | 1.10 | |||
31 | B | 783 | 783 | 46.34 | |||
32 | B | 758 | 758 | 22.91 | |||
33 | B | 514 | 514 | 109.70 | |||
34 | B | 331 | 331 | 46.03 | |||
35 | B | 127 | 127 | 7.85 | |||
36 | B | 119 | 119 | 0.84 |
A | B | C |
---|---|---|
0.32826 | 0.07305 | 0.06136 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.091 |
O2 | 0.000 | 0.000 | 1.310 |
N3 | 0.000 | 1.156 | -0.668 |
N4 | 0.000 | -1.156 | -0.668 |
C5 | -0.244 | 2.412 | 0.022 |
C6 | 0.244 | -2.412 | 0.022 |
H7 | -0.439 | 1.068 | -1.568 |
H8 | 0.439 | -1.068 | -1.568 |
H9 | -0.032 | 3.230 | -0.659 |
H10 | 0.032 | -3.230 | -0.659 |
H11 | 0.425 | 2.475 | 0.872 |
H12 | -0.425 | -2.475 | 0.872 |
H13 | -1.267 | 2.503 | 0.388 |
H14 | 1.267 | -2.503 | 0.388 |
C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2189 | 1.3829 | 1.3829 | 2.4251 | 2.4251 | 2.0206 | 2.0206 | 3.3159 | 3.3159 | 2.6296 | 2.6296 | 2.8210 | 2.8210 | O2 | 1.2189 | 2.2907 | 2.2907 | 2.7448 | 2.7448 | 3.1002 | 3.1002 | 3.7827 | 3.7827 | 2.5487 | 2.5487 | 2.9529 | 2.9529 | N3 | 1.3829 | 2.2907 | 2.3125 | 1.4534 | 3.6424 | 1.0050 | 2.4387 | 2.0738 | 4.3861 | 2.0713 | 3.9668 | 2.1290 | 4.0136 | N4 | 1.3829 | 2.2907 | 2.3125 | 3.6424 | 1.4534 | 2.4387 | 1.0050 | 4.3861 | 2.0738 | 3.9668 | 2.0713 | 4.0136 | 2.1290 | C5 | 2.4251 | 2.7448 | 1.4534 | 3.6424 | 4.8483 | 2.0913 | 3.8859 | 1.0857 | 5.6893 | 1.0832 | 4.9631 | 1.0901 | 5.1547 | C6 | 2.4251 | 2.7448 | 3.6424 | 1.4534 | 4.8483 | 3.8859 | 2.0913 | 5.6893 | 1.0857 | 4.9631 | 1.0832 | 5.1547 | 1.0901 | H7 | 2.0206 | 3.1002 | 1.0050 | 2.4387 | 2.0913 | 3.8859 | 2.3084 | 2.3804 | 4.4174 | 2.9459 | 4.3011 | 2.5631 | 4.4137 | H8 | 2.0206 | 3.1002 | 2.4387 | 1.0050 | 3.8859 | 2.0913 | 2.3084 | 4.4174 | 2.3804 | 4.3011 | 2.9459 | 4.4137 | 2.5631 | H9 | 3.3159 | 3.7827 | 2.0738 | 4.3861 | 1.0857 | 5.6893 | 2.3804 | 4.4174 | 6.4598 | 1.7674 | 5.9195 | 1.7750 | 5.9704 | H10 | 3.3159 | 3.7827 | 4.3861 | 2.0738 | 5.6893 | 1.0857 | 4.4174 | 2.3804 | 6.4598 | 5.9195 | 1.7674 | 5.9704 | 1.7750 | H11 | 2.6296 | 2.5487 | 2.0713 | 3.9668 | 1.0832 | 4.9631 | 2.9459 | 4.3011 | 1.7674 | 5.9195 | 5.0218 | 1.7601 | 5.0715 | H12 | 2.6296 | 2.5487 | 3.9668 | 2.0713 | 4.9631 | 1.0832 | 4.3011 | 2.9459 | 5.9195 | 1.7674 | 5.0218 | 5.0715 | 1.7601 | H13 | 2.8210 | 2.9529 | 2.1290 | 4.0136 | 1.0901 | 5.1547 | 2.5631 | 4.4137 | 1.7750 | 5.9704 | 1.7601 | 5.0715 | 5.6106 | H14 | 2.8210 | 2.9529 | 4.0136 | 2.1290 | 5.1547 | 1.0901 | 4.4137 | 2.5631 | 5.9704 | 1.7750 | 5.0715 | 1.7601 | 5.6106 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C5 | 117.503 | C1 | N3 | H7 | 114.669 | |
C1 | N4 | C6 | 117.503 | C1 | N4 | H8 | 114.669 | |
O2 | C1 | N3 | 123.270 | O2 | C1 | N4 | 123.270 | |
N3 | C1 | N4 | 113.461 | N3 | C5 | H9 | 108.654 | |
N3 | C5 | H11 | 108.600 | N3 | C5 | H13 | 112.882 | |
N4 | C6 | H10 | 108.654 | N4 | C6 | H12 | 108.600 | |
N4 | C6 | H14 | 112.882 | C5 | N3 | H7 | 115.349 | |
C6 | N4 | H8 | 115.349 | H9 | C5 | H11 | 109.150 | |
H9 | C5 | H13 | 109.331 | H10 | C6 | H12 | 109.150 | |
H10 | C6 | H14 | 109.331 | H11 | C5 | H13 | 108.166 | |
H12 | C6 | H14 | 108.166 |