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 | -243.726304 |
Energy at 298.15K | |
HF Energy | -243.202266 |
Nuclear repulsion energy | 157.192288 |
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' | 3335 | 3161 | 0.94 | 108.67 | 0.11 | 0.20 |
2 | A' | 3309 | 3137 | 0.33 | 37.15 | 0.70 | 0.82 |
3 | A' | 3293 | 3121 | 0.81 | 74.33 | 0.46 | 0.63 |
4 | A' | 1529 | 1449 | 7.18 | 11.16 | 0.14 | 0.25 |
5 | A' | 1391 | 1319 | 26.56 | 5.09 | 0.70 | 0.82 |
6 | A' | 1359 | 1288 | 9.76 | 15.19 | 0.38 | 0.55 |
7 | A' | 1184 | 1123 | 3.93 | 12.19 | 0.26 | 0.42 |
8 | A' | 1155 | 1095 | 13.81 | 4.01 | 0.75 | 0.86 |
9 | A' | 1079 | 1023 | 0.80 | 6.09 | 0.17 | 0.29 |
10 | A' | 1017 | 964 | 11.91 | 1.19 | 0.75 | 0.85 |
11 | A' | 937 | 888 | 3.31 | 6.09 | 0.53 | 0.69 |
12 | A' | 897 | 850 | 0.38 | 2.87 | 0.32 | 0.49 |
13 | A' | 818 | 775 | 11.26 | 7.46 | 0.13 | 0.23 |
14 | A" | 875 | 829 | 11.32 | 2.15 | 0.75 | 0.86 |
15 | A" | 858 | 813 | 1.31 | 1.02 | 0.75 | 0.86 |
16 | A" | 779 | 739 | 74.22 | 1.69 | 0.75 | 0.86 |
17 | A" | 633 | 600 | 8.58 | 0.29 | 0.75 | 0.86 |
18 | A" | 589 | 558 | 7.15 | 1.33 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.30966 | 0.30035 | 0.15247 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.133 | 0.393 | 0.000 |
C2 | 0.661 | -0.963 | 0.000 |
C3 | 0.000 | 1.161 | 0.000 |
N4 | -0.685 | -1.066 | 0.000 |
O5 | -1.149 | 0.354 | 0.000 |
H6 | 2.156 | 0.730 | 0.000 |
H7 | 1.244 | -1.871 | 0.000 |
H8 | -0.181 | 2.223 | 0.000 |
C1 | C2 | C3 | N4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4351 | 1.3691 | 2.3303 | 2.2822 | 1.0772 | 2.2663 | 2.2534 | C2 | 1.4351 | 2.2248 | 1.3499 | 2.2388 | 2.2580 | 1.0791 | 3.2956 | C3 | 1.3691 | 2.2248 | 2.3301 | 1.4043 | 2.1987 | 3.2777 | 1.0771 | N4 | 2.3303 | 1.3499 | 2.3301 | 1.4941 | 3.3605 | 2.0900 | 3.3274 | O5 | 2.2822 | 2.2388 | 1.4043 | 1.4941 | 3.3263 | 3.2679 | 2.1048 | H6 | 1.0772 | 2.2580 | 2.1987 | 3.3605 | 3.3263 | 2.7559 | 2.7735 | H7 | 2.2663 | 1.0791 | 3.2777 | 2.0900 | 3.2679 | 2.7559 | 4.3352 | H8 | 2.2534 | 3.2956 | 1.0771 | 3.3274 | 2.1048 | 2.7735 | 4.3352 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 113.557 | C1 | C2 | H7 | 128.129 | |
C1 | C3 | O5 | 110.749 | C1 | C3 | H8 | 133.846 | |
C2 | C1 | C3 | 104.983 | C2 | C1 | H6 | 127.419 | |
C2 | N4 | O5 | 103.736 | C3 | C1 | H6 | 127.598 | |
C3 | O5 | N4 | 106.975 | N4 | C2 | H7 | 118.315 | |
O5 | C3 | H8 | 115.405 |