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 | -208.629909 |
Energy at 298.15K | -208.635906 |
HF Energy | -207.994655 |
Nuclear repulsion energy | 121.034863 |
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 | 3751 | 3565 | 33.18 | |||
2 | A | 3608 | 3429 | 30.83 | |||
3 | A | 3240 | 3079 | 3.80 | |||
4 | A | 3193 | 3035 | 8.34 | |||
5 | A | 3099 | 2946 | 6.07 | |||
6 | A | 1828 | 1738 | 245.27 | |||
7 | A | 1623 | 1542 | 90.89 | |||
8 | A | 1486 | 1413 | 8.29 | |||
9 | A | 1474 | 1401 | 9.00 | |||
10 | A | 1416 | 1346 | 115.98 | |||
11 | A | 1341 | 1275 | 51.75 | |||
12 | A | 1143 | 1086 | 0.68 | |||
13 | A | 1051 | 999 | 3.99 | |||
14 | A | 980 | 931 | 7.08 | |||
15 | A | 869 | 826 | 3.09 | |||
16 | A | 636 | 604 | 27.46 | |||
17 | A | 560 | 532 | 20.73 | |||
18 | A | 512 | 486 | 30.07 | |||
19 | A | 423 | 402 | 31.17 | |||
20 | A | 383 | 364 | 177.71 | |||
21 | A | 77 | 73 | 0.07 |
A | B | C |
---|---|---|
0.35427 | 0.30943 | 0.17098 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.376 | -0.279 | -0.001 |
C2 | 0.081 | 0.155 | -0.002 |
N3 | 0.980 | -0.892 | -0.068 |
O4 | 0.437 | 1.325 | 0.010 |
H5 | -2.012 | 0.606 | -0.122 |
H6 | -1.572 | -0.995 | -0.813 |
H7 | -1.624 | -0.770 | 0.954 |
H8 | 1.941 | -0.646 | 0.148 |
H9 | 0.680 | -1.809 | 0.243 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5198 | 2.4351 | 2.4203 | 1.0966 | 1.1008 | 1.1024 | 3.3400 | 2.5743 | C2 | 1.5198 | 1.3821 | 1.2228 | 2.1442 | 2.1707 | 2.1626 | 2.0306 | 2.0680 | N3 | 2.4351 | 1.3821 | 2.2841 | 3.3466 | 2.6604 | 2.7996 | 1.0153 | 1.0130 | O4 | 2.4203 | 1.2228 | 2.2841 | 2.5559 | 3.1775 | 3.0868 | 2.4824 | 3.1517 | H5 | 1.0966 | 2.1442 | 3.3466 | 2.5559 | 1.7986 | 1.7902 | 4.1550 | 3.6349 | H6 | 1.1008 | 2.1707 | 2.6604 | 3.1775 | 1.7986 | 1.7824 | 3.6585 | 2.6170 | H7 | 1.1024 | 2.1626 | 2.7996 | 3.0868 | 1.7902 | 1.7824 | 3.6566 | 2.6251 | H8 | 3.3400 | 2.0306 | 1.0153 | 2.4824 | 4.1550 | 3.6585 | 3.6566 | 1.7181 | H9 | 2.5743 | 2.0680 | 1.0130 | 3.1517 | 3.6349 | 2.6170 | 2.6251 | 1.7181 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 114.020 | C1 | C2 | O4 | 123.529 | |
C2 | C1 | H5 | 109.000 | C2 | C1 | H6 | 110.843 | |
C2 | C1 | H7 | 110.107 | C2 | N3 | H8 | 114.912 | |
C2 | N3 | H9 | 118.598 | N3 | C2 | O4 | 122.412 | |
H5 | C1 | H6 | 109.865 | H5 | C1 | H7 | 109.001 | |
H6 | C1 | H7 | 107.999 | H8 | N3 | H9 | 115.783 |