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 | -209.639414 |
Energy at 298.15K | -209.645499 |
HF Energy | -208.830693 |
Nuclear repulsion energy | 161.129192 |
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 | 3725 | 3518 | 82.86 | |||
2 | A1 | 3331 | 3146 | 0.07 | |||
3 | A1 | 3310 | 3126 | 0.66 | |||
4 | A1 | 1517 | 1433 | 5.95 | |||
5 | A1 | 1439 | 1359 | 4.72 | |||
6 | A1 | 1182 | 1117 | 2.33 | |||
7 | A1 | 1119 | 1057 | 4.41 | |||
8 | A1 | 1056 | 997 | 23.25 | |||
9 | A1 | 890 | 841 | 0.09 | |||
10 | A2 | 854 | 807 | 0.00 | |||
11 | A2 | 675 | 637 | 0.00 | |||
12 | A2 | 623 | 588 | 0.00 | |||
13 | B1 | 808 | 763 | 13.79 | |||
14 | B1 | 739 | 698 | 108.61 | |||
15 | B1 | 650 | 614 | 5.96 | |||
16 | B1 | 513 | 484 | 63.10 | |||
17 | B2 | 3323 | 3139 | 0.82 | |||
18 | B2 | 3300 | 3117 | 1.21 | |||
19 | B2 | 1569 | 1482 | 3.50 | |||
20 | B2 | 1499 | 1416 | 12.56 | |||
21 | B2 | 1314 | 1241 | 1.91 | |||
22 | B2 | 1184 | 1118 | 2.70 | |||
23 | B2 | 1077 | 1017 | 21.90 | |||
24 | B2 | 867 | 819 | 0.84 |
A | B | C |
---|---|---|
0.30703 | 0.30094 | 0.15198 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.117 |
H2 | 0.000 | 0.000 | 2.122 |
C3 | 0.000 | 1.122 | 0.334 |
C4 | 0.000 | -1.122 | 0.334 |
C5 | 0.000 | 0.708 | -0.984 |
C6 | 0.000 | -0.708 | -0.984 |
H7 | 0.000 | 2.105 | 0.774 |
H8 | 0.000 | -2.105 | 0.774 |
H9 | 0.000 | 1.356 | -1.846 |
H10 | 0.000 | -1.356 | -1.846 |
N1 | H2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0051 | 1.3681 | 1.3681 | 2.2174 | 2.2174 | 2.1330 | 2.1330 | 3.2582 | 3.2582 | H2 | 1.0051 | 2.1107 | 2.1107 | 3.1860 | 3.1860 | 2.4997 | 2.4997 | 4.1930 | 4.1930 | C3 | 1.3681 | 2.1107 | 2.2445 | 1.3821 | 2.2560 | 1.0770 | 3.2574 | 2.1925 | 3.3008 | C4 | 1.3681 | 2.1107 | 2.2445 | 2.2560 | 1.3821 | 3.2574 | 1.0770 | 3.3008 | 2.1925 | C5 | 2.2174 | 3.1860 | 1.3821 | 2.2560 | 1.4164 | 2.2460 | 3.3179 | 1.0779 | 2.2370 | C6 | 2.2174 | 3.1860 | 2.2560 | 1.3821 | 1.4164 | 3.3179 | 2.2460 | 2.2370 | 1.0779 | H7 | 2.1330 | 2.4997 | 1.0770 | 3.2574 | 2.2460 | 3.3179 | 4.2106 | 2.7248 | 4.3412 | H8 | 2.1330 | 2.4997 | 3.2574 | 1.0770 | 3.3179 | 2.2460 | 4.2106 | 4.3412 | 2.7248 | H9 | 3.2582 | 4.1930 | 2.1925 | 3.3008 | 1.0779 | 2.2370 | 2.7248 | 4.3412 | 2.7126 | H10 | 3.2582 | 4.1930 | 3.3008 | 2.1925 | 2.2370 | 1.0779 | 4.3412 | 2.7248 | 2.7126 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C5 | 107.459 | N1 | C3 | H7 | 121.003 | |
N1 | C4 | C6 | 107.459 | N1 | C4 | H8 | 121.003 | |
H2 | N1 | C3 | 124.889 | H2 | N1 | C4 | 124.889 | |
C3 | N1 | C4 | 110.221 | C3 | C5 | C6 | 107.430 | |
C3 | C5 | H9 | 125.610 | C4 | C6 | C5 | 107.430 | |
C4 | C6 | H10 | 125.610 | C5 | C3 | H7 | 131.538 | |
C5 | C6 | H10 | 126.960 | C6 | C4 | H8 | 131.538 | |
C6 | C5 | H9 | 126.960 |