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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -208.583142 |
Energy at 298.15K | -208.589555 |
HF Energy | -207.951467 |
Nuclear repulsion energy | 121.606151 |
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' | 3769 | 3537 | 52.36 | |||
2 | A' | 3561 | 3341 | 1.24 | |||
3 | A' | 3219 | 3020 | 10.94 | |||
4 | A' | 3121 | 2928 | 4.00 | |||
5 | A' | 1835 | 1722 | 201.39 | |||
6 | A' | 1550 | 1454 | 22.55 | |||
7 | A' | 1511 | 1418 | 73.86 | |||
8 | A' | 1448 | 1358 | 1.00 | |||
9 | A' | 1323 | 1242 | 101.87 | |||
10 | A' | 1158 | 1087 | 188.36 | |||
11 | A' | 1056 | 991 | 33.45 | |||
12 | A' | 905 | 849 | 0.71 | |||
13 | A' | 564 | 529 | 43.17 | |||
14 | A' | 434 | 407 | 2.38 | |||
15 | A" | 3198 | 3000 | 5.14 | |||
16 | A" | 1531 | 1437 | 8.15 | |||
17 | A" | 1108 | 1039 | 9.92 | |||
18 | A" | 890 | 835 | 30.39 | |||
19 | A" | 635 | 596 | 152.93 | |||
20 | A" | 527 | 495 | 23.54 | |||
21 | A" | 135 | 127 | 0.84 |
A | B | C |
---|---|---|
0.36221 | 0.31039 | 0.17252 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.133 | 0.000 |
C2 | 0.939 | -1.038 | 0.000 |
N3 | 0.255 | 1.377 | 0.000 |
O4 | -1.292 | -0.282 | 0.000 |
H5 | 1.978 | -0.705 | 0.000 |
H6 | 0.755 | -1.656 | 0.882 |
H7 | 0.755 | -1.656 | -0.882 |
H8 | 1.260 | 1.541 | 0.000 |
H9 | -1.830 | 0.529 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5011 | 1.2696 | 1.3569 | 2.1484 | 2.1330 | 2.1330 | 1.8897 | 1.8726 | C2 | 1.5011 | 2.5100 | 2.3557 | 1.0910 | 1.0932 | 1.0932 | 2.5992 | 3.1821 | N3 | 1.2696 | 2.5100 | 2.2678 | 2.7028 | 3.1981 | 3.1981 | 1.0188 | 2.2504 | O4 | 1.3569 | 2.3557 | 2.2678 | 3.2973 | 2.6183 | 2.6183 | 3.1363 | 0.9736 | H5 | 2.1484 | 1.0910 | 2.7028 | 3.2973 | 1.7834 | 1.7834 | 2.3584 | 4.0034 | H6 | 2.1330 | 1.0932 | 3.1981 | 2.6183 | 1.7834 | 1.7649 | 3.3553 | 3.4981 | H7 | 2.1330 | 1.0932 | 3.1981 | 2.6183 | 1.7834 | 1.7649 | 3.3553 | 3.4981 | H8 | 1.8897 | 2.5992 | 1.0188 | 3.1363 | 2.3584 | 3.3553 | 3.3553 | 3.2517 | H9 | 1.8726 | 3.1821 | 2.2504 | 0.9736 | 4.0034 | 3.4981 | 3.4981 | 3.2517 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.967 | C1 | C2 | H6 | 109.603 | |
C1 | C2 | H7 | 109.603 | C1 | N3 | H8 | 110.860 | |
C1 | O4 | H9 | 105.758 | C2 | C1 | N3 | 129.700 | |
C2 | C1 | O4 | 110.924 | N3 | C1 | O4 | 119.376 | |
H5 | C2 | H6 | 109.472 | H5 | C2 | H7 | 109.472 | |
H6 | C2 | H7 | 107.659 |