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 | -208.620037 |
Energy at 298.15K | -208.626032 |
HF Energy | -207.994453 |
Nuclear repulsion energy | 120.943795 |
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 | 3746 | 3568 | 32.72 | |||
2 | A | 3603 | 3432 | 30.33 | |||
3 | A | 3233 | 3079 | 3.94 | |||
4 | A | 3186 | 3035 | 8.57 | |||
5 | A | 3093 | 2947 | 6.18 | |||
6 | A | 1826 | 1739 | 244.23 | |||
7 | A | 1621 | 1544 | 90.10 | |||
8 | A | 1484 | 1414 | 8.18 | |||
9 | A | 1472 | 1402 | 8.88 | |||
10 | A | 1413 | 1346 | 114.87 | |||
11 | A | 1339 | 1276 | 52.75 | |||
12 | A | 1142 | 1088 | 0.75 | |||
13 | A | 1050 | 1000 | 3.93 | |||
14 | A | 979 | 932 | 7.18 | |||
15 | A | 867 | 826 | 3.15 | |||
16 | A | 634 | 604 | 28.20 | |||
17 | A | 559 | 532 | 20.79 | |||
18 | A | 511 | 487 | 31.06 | |||
19 | A | 423 | 403 | 34.95 | |||
20 | A | 384 | 366 | 172.71 | |||
21 | A | 77 | 74 | 0.07 |
A | B | C |
---|---|---|
0.35380 | 0.30888 | 0.17072 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.377 | -0.279 | -0.001 |
C2 | 0.081 | 0.156 | -0.002 |
N3 | 0.981 | -0.893 | -0.069 |
O4 | 0.438 | 1.326 | 0.011 |
H5 | -2.014 | 0.607 | -0.123 |
H6 | -1.573 | -0.996 | -0.814 |
H7 | -1.625 | -0.770 | 0.956 |
H8 | 1.942 | -0.646 | 0.149 |
H9 | 0.680 | -1.809 | 0.245 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5212 | 2.4374 | 2.4222 | 1.0977 | 1.1019 | 1.1034 | 3.3423 | 2.5757 | C2 | 1.5212 | 1.3834 | 1.2233 | 2.1461 | 2.1727 | 2.1645 | 2.0316 | 2.0688 | N3 | 2.4374 | 1.3834 | 2.2857 | 3.3495 | 2.6622 | 2.8025 | 1.0161 | 1.0138 | O4 | 2.4222 | 1.2233 | 2.2857 | 2.5579 | 3.1801 | 3.0889 | 2.4834 | 3.1529 | H5 | 1.0977 | 2.1461 | 3.3495 | 2.5579 | 1.8005 | 1.7920 | 4.1579 | 3.6372 | H6 | 1.1019 | 2.1727 | 2.6622 | 3.1801 | 1.8005 | 1.7842 | 3.6611 | 2.6189 | H7 | 1.1034 | 2.1645 | 2.8025 | 3.0889 | 1.7920 | 1.7842 | 3.6591 | 2.6263 | H8 | 3.3423 | 2.0316 | 1.0161 | 2.4834 | 4.1579 | 3.6611 | 3.6591 | 1.7190 | H9 | 2.5757 | 2.0688 | 1.0138 | 3.1529 | 3.6372 | 2.6189 | 2.6263 | 1.7190 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 114.014 | C1 | C2 | O4 | 123.535 | |
C2 | C1 | H5 | 108.988 | C2 | C1 | H6 | 110.837 | |
C2 | C1 | H7 | 110.094 | C2 | N3 | H8 | 114.841 | |
C2 | N3 | H9 | 118.503 | N3 | C2 | O4 | 122.412 | |
H5 | C1 | H6 | 109.885 | H5 | C1 | H7 | 109.004 | |
H6 | C1 | H7 | 108.008 | H8 | N3 | H9 | 115.747 |