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 | -245.797203 |
Energy at 298.15K | |
HF Energy | -245.546334 |
Nuclear repulsion energy | 161.653701 |
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' | 3334 | 3162 | 0.06 | 112.70 | 0.10 | 0.18 |
2 | A' | 3313 | 3143 | 0.01 | 48.82 | 0.73 | 0.85 |
3 | A' | 3293 | 3123 | 1.63 | 88.27 | 0.40 | 0.57 |
4 | A' | 1615 | 1531 | 7.49 | 2.14 | 0.09 | 0.16 |
5 | A' | 1483 | 1407 | 31.79 | 26.64 | 0.38 | 0.55 |
6 | A' | 1421 | 1347 | 4.76 | 2.29 | 0.12 | 0.22 |
7 | A' | 1261 | 1196 | 5.57 | 10.51 | 0.23 | 0.38 |
8 | A' | 1174 | 1113 | 19.45 | 4.44 | 0.60 | 0.75 |
9 | A' | 1140 | 1081 | 6.32 | 8.83 | 0.15 | 0.25 |
10 | A' | 1065 | 1010 | 5.78 | 4.22 | 0.68 | 0.81 |
11 | A' | 934 | 886 | 9.62 | 4.34 | 0.55 | 0.71 |
12 | A' | 919 | 872 | 1.00 | 1.62 | 0.54 | 0.70 |
13 | A' | 885 | 839 | 23.93 | 6.43 | 0.17 | 0.29 |
14 | A" | 894 | 848 | 6.13 | 2.60 | 0.75 | 0.86 |
15 | A" | 854 | 810 | 0.11 | 0.17 | 0.75 | 0.86 |
16 | A" | 784 | 744 | 49.43 | 1.48 | 0.75 | 0.86 |
17 | A" | 644 | 611 | 2.10 | 0.39 | 0.75 | 0.86 |
18 | A" | 606 | 575 | 14.07 | 1.14 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.32609 | 0.31925 | 0.16132 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.128 | 0.368 | 0.000 |
C2 | 0.621 | -0.959 | 0.000 |
C3 | 0.000 | 1.129 | 0.000 |
N4 | -0.694 | -0.997 | 0.000 |
O5 | -1.096 | 0.345 | 0.000 |
H6 | 2.155 | 0.695 | 0.000 |
H7 | 1.167 | -1.892 | 0.000 |
H8 | -0.186 | 2.192 | 0.000 |
C1 | C2 | C3 | N4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4206 | 1.3600 | 2.2769 | 2.2237 | 1.0778 | 2.2604 | 2.2471 | C2 | 1.4206 | 2.1780 | 1.3158 | 2.1560 | 2.2557 | 1.0811 | 3.2521 | C3 | 1.3600 | 2.1780 | 2.2366 | 1.3473 | 2.1978 | 3.2382 | 1.0790 | N4 | 2.2769 | 1.3158 | 2.2366 | 1.4013 | 3.3138 | 2.0652 | 3.2293 | O5 | 2.2237 | 2.1560 | 1.3473 | 1.4013 | 3.2694 | 3.1821 | 2.0587 | H6 | 1.0778 | 2.2557 | 2.1978 | 3.3138 | 3.2694 | 2.7690 | 2.7779 | H7 | 2.2604 | 1.0811 | 3.2382 | 2.0652 | 3.1821 | 2.7690 | 4.3017 | H8 | 2.2471 | 3.2521 | 1.0790 | 3.2293 | 2.0587 | 2.7779 | 4.3017 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 112.572 | C1 | C2 | H7 | 128.753 | |
C1 | C3 | O5 | 110.442 | C1 | C3 | H8 | 133.910 | |
C2 | C1 | C3 | 103.099 | C2 | C1 | H6 | 128.552 | |
C2 | N4 | O5 | 104.981 | C3 | C1 | H6 | 128.349 | |
C3 | O5 | N4 | 108.906 | N4 | C2 | H7 | 118.675 | |
O5 | C3 | H8 | 115.648 |