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 | -208.884875 |
Energy at 298.15K | -208.891202 |
HF Energy | -208.047930 |
Nuclear repulsion energy | 121.480418 |
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' | 3757 | 3757 | ||||
2 | A' | 3524 | 3524 | ||||
3 | A' | 3159 | 3159 | ||||
4 | A' | 3059 | 3059 | ||||
5 | A' | 1717 | 1717 | ||||
6 | A' | 1490 | 1490 | ||||
7 | A' | 1446 | 1446 | ||||
8 | A' | 1390 | 1390 | ||||
9 | A' | 1259 | 1259 | ||||
10 | A' | 1109 | 1109 | ||||
11 | A' | 1014 | 1014 | ||||
12 | A' | 871 | 871 | ||||
13 | A' | 545 | 545 | ||||
14 | A' | 417 | 417 | ||||
15 | A" | 3134 | 3134 | ||||
16 | A" | 1480 | 1480 | ||||
17 | A" | 1065 | 1065 | ||||
18 | A" | 850 | 850 | ||||
19 | A" | 615 | 615 | ||||
20 | A" | 516 | 516 | ||||
21 | A" | 128 | 128 |
A | B | C |
---|---|---|
0.36068 | 0.30984 | 0.17198 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.131 | 0.000 |
C2 | 0.934 | -1.045 | 0.000 |
N3 | 0.266 | 1.379 | 0.000 |
O4 | -1.298 | -0.274 | 0.000 |
H5 | 1.971 | -0.714 | 0.000 |
H6 | 0.748 | -1.661 | 0.881 |
H7 | 0.748 | -1.661 | -0.881 |
H8 | 1.273 | 1.518 | 0.000 |
H9 | -1.819 | 0.542 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5015 | 1.2757 | 1.3597 | 2.1442 | 2.1323 | 2.1323 | 1.8822 | 1.8648 | C2 | 1.5015 | 2.5138 | 2.3612 | 1.0884 | 1.0909 | 1.0909 | 2.5849 | 3.1773 | N3 | 1.2757 | 2.5138 | 2.2752 | 2.6993 | 3.2013 | 3.2013 | 1.0163 | 2.2465 | O4 | 1.3597 | 2.3612 | 2.2752 | 3.2982 | 2.6243 | 2.6243 | 3.1334 | 0.9679 | H5 | 2.1442 | 1.0884 | 2.6993 | 3.2982 | 1.7797 | 1.7797 | 2.3386 | 3.9924 | H6 | 2.1323 | 1.0909 | 3.2013 | 2.6243 | 1.7797 | 1.7615 | 3.3401 | 3.4955 | H7 | 2.1323 | 1.0909 | 3.2013 | 2.6243 | 1.7797 | 1.7615 | 3.3401 | 3.4955 | H8 | 1.8822 | 2.5849 | 1.0163 | 3.1334 | 2.3386 | 3.3401 | 3.3401 | 3.2419 | H9 | 1.8648 | 3.1773 | 2.2465 | 0.9679 | 3.9924 | 3.4955 | 3.4955 | 3.2419 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.768 | C1 | C2 | H6 | 109.665 | |
C1 | C2 | H7 | 109.665 | C1 | N3 | H8 | 109.898 | |
C1 | O4 | H9 | 105.243 | C2 | C1 | N3 | 129.515 | |
C2 | C1 | O4 | 111.136 | N3 | C1 | O4 | 119.349 | |
H5 | C2 | H6 | 109.502 | H5 | C2 | H7 | 109.502 | |
H6 | C2 | H7 | 107.683 |