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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -208.658672 |
Energy at 298.15K | -208.664702 |
HF Energy | -208.023466 |
Nuclear repulsion energy | 121.474553 |
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 | 3774 | 3587 | 28.98 | |||
2 | A | 3639 | 3458 | 31.62 | |||
3 | A | 3216 | 3057 | 5.39 | |||
4 | A | 3173 | 3015 | 10.89 | |||
5 | A | 3089 | 2935 | 5.88 | |||
6 | A | 1819 | 1729 | 279.94 | |||
7 | A | 1692 | 1608 | 88.92 | |||
8 | A | 1525 | 1449 | 11.45 | |||
9 | A | 1515 | 1439 | 12.23 | |||
10 | A | 1439 | 1368 | 96.58 | |||
11 | A | 1370 | 1302 | 95.21 | |||
12 | A | 1166 | 1108 | 0.53 | |||
13 | A | 1076 | 1022 | 4.19 | |||
14 | A | 999 | 949 | 9.05 | |||
15 | A | 868 | 824 | 2.78 | |||
16 | A | 657 | 624 | 32.64 | |||
17 | A | 564 | 536 | 23.17 | |||
18 | A | 516 | 491 | 31.82 | |||
19 | A | 429 | 408 | 42.36 | |||
20 | A | 399 | 379 | 205.71 | |||
21 | A | 71 | 68 | 0.83 |
A | B | C |
---|---|---|
0.35778 | 0.31034 | 0.17184 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.371 | -0.290 | -0.000 |
C2 | 0.083 | 0.157 | 0.003 |
N3 | 0.983 | -0.878 | -0.034 |
O4 | 0.422 | 1.326 | 0.004 |
H5 | -2.002 | 0.594 | -0.064 |
H6 | -1.579 | -0.947 | -0.849 |
H7 | -1.610 | -0.838 | 0.915 |
H8 | 1.957 | -0.647 | 0.072 |
H9 | 0.705 | -1.831 | 0.112 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5211 | 2.4274 | 2.4141 | 1.0876 | 1.0934 | 1.0936 | 3.3481 | 2.5881 | C2 | 1.5211 | 1.3727 | 1.2169 | 2.1311 | 2.1692 | 2.1651 | 2.0407 | 2.0863 | N3 | 2.4274 | 1.3727 | 2.2740 | 3.3289 | 2.6895 | 2.7622 | 1.0060 | 1.0041 | O4 | 2.4141 | 1.2169 | 2.2740 | 2.5337 | 3.1459 | 3.1056 | 2.5000 | 3.1713 | H5 | 1.0876 | 2.1311 | 3.3289 | 2.5337 | 1.7805 | 1.7786 | 4.1512 | 3.6385 | H6 | 1.0934 | 2.1692 | 2.6895 | 3.1459 | 1.7805 | 1.7681 | 3.6658 | 2.6304 | H7 | 1.0936 | 2.1651 | 2.7622 | 3.1056 | 1.7786 | 1.7681 | 3.6703 | 2.6436 | H8 | 3.3481 | 2.0407 | 1.0060 | 2.5000 | 4.1512 | 3.6658 | 3.6703 | 1.7241 | H9 | 2.5881 | 2.0863 | 1.0041 | 3.1713 | 3.6385 | 2.6304 | 2.6436 | 1.7241 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 113.932 | C1 | C2 | O4 | 123.313 | |
C2 | C1 | H5 | 108.411 | C2 | C1 | H6 | 111.079 | |
C2 | C1 | H7 | 110.736 | C2 | N3 | H8 | 117.331 | |
C2 | N3 | H9 | 121.984 | N3 | C2 | O4 | 122.728 | |
H5 | C1 | H6 | 109.446 | H5 | C1 | H7 | 109.255 | |
H6 | C1 | H7 | 107.893 | H8 | N3 | H9 | 118.122 |