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 | -208.646119 |
Energy at 298.15K | -208.652044 |
HF Energy | -207.994493 |
Nuclear repulsion energy | 121.350976 |
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 | 3814 | 3582 | 50.32 | |||
2 | A | 3664 | 3442 | 46.28 | |||
3 | A | 3263 | 3065 | 4.23 | |||
4 | A | 3229 | 3032 | 9.43 | |||
5 | A | 3135 | 2944 | 6.61 | |||
6 | A | 1784 | 1675 | 355.26 | |||
7 | A | 1666 | 1565 | 88.90 | |||
8 | A | 1536 | 1443 | 8.73 | |||
9 | A | 1524 | 1431 | 10.05 | |||
10 | A | 1450 | 1362 | 74.70 | |||
11 | A | 1378 | 1294 | 116.99 | |||
12 | A | 1149 | 1079 | 0.48 | |||
13 | A | 1080 | 1015 | 1.75 | |||
14 | A | 1009 | 947 | 12.68 | |||
15 | A | 874 | 821 | 1.93 | |||
16 | A | 645 | 606 | 14.08 | |||
17 | A | 555 | 521 | 18.61 | |||
18 | A | 514 | 483 | 14.37 | |||
19 | A | 431 | 405 | 4.55 | |||
20 | A | 318 | 299 | 244.87 | |||
21 | A | 67 | 63 | 2.83 |
A | B | C |
---|---|---|
0.35714 | 0.31019 | 0.17147 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.365 | -0.319 | 0.000 |
C2 | 0.073 | 0.145 | -0.009 |
N3 | 1.012 | -0.854 | -0.041 |
O4 | 0.388 | 1.335 | 0.007 |
H5 | -1.973 | 0.430 | -0.495 |
H6 | -1.492 | -1.280 | -0.493 |
H7 | -1.702 | -0.408 | 1.032 |
H8 | 1.971 | -0.587 | 0.115 |
H9 | 0.758 | -1.811 | 0.131 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5112 | 2.4373 | 2.4107 | 1.0849 | 1.0877 | 1.0891 | 3.3490 | 2.5977 | C2 | 1.5112 | 1.3713 | 1.2317 | 2.1223 | 2.1714 | 2.1310 | 2.0380 | 2.0765 | N3 | 2.4373 | 1.3713 | 2.2769 | 3.2817 | 2.5808 | 2.9529 | 1.0074 | 1.0050 | O4 | 2.4107 | 1.2317 | 2.2769 | 2.5779 | 3.2599 | 2.9083 | 2.4923 | 3.1700 | H5 | 1.0849 | 2.1223 | 3.2817 | 2.5779 | 1.7770 | 1.7630 | 4.1188 | 3.5878 | H6 | 1.0877 | 2.1714 | 2.5808 | 3.2599 | 1.7770 | 1.7698 | 3.5843 | 2.3946 | H7 | 1.0891 | 2.1310 | 2.9529 | 2.9083 | 1.7630 | 1.7698 | 3.7903 | 2.9719 | H8 | 3.3490 | 2.0380 | 1.0074 | 2.4923 | 4.1188 | 3.5843 | 3.7903 | 1.7236 | H9 | 2.5977 | 2.0765 | 1.0050 | 3.1700 | 3.5878 | 2.3946 | 2.9719 | 1.7236 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 115.378 | C1 | C2 | O4 | 122.691 | |
C2 | C1 | H5 | 108.557 | C2 | C1 | H6 | 112.311 | |
C2 | C1 | H7 | 108.988 | C2 | N3 | H8 | 117.086 | |
C2 | N3 | H9 | 121.046 | N3 | C2 | O4 | 121.931 | |
H5 | C1 | H6 | 109.754 | H5 | C1 | H7 | 108.370 | |
H6 | C1 | H7 | 108.782 | H8 | N3 | H9 | 117.847 |