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 | -245.358116 |
Energy at 298.15K | |
HF Energy | -244.589278 |
Nuclear repulsion energy | 161.744392 |
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' | 3381 | 3160 | 0.24 | 107.01 | 0.10 | 0.18 |
2 | A' | 3358 | 3138 | 0.16 | 42.49 | 0.70 | 0.83 |
3 | A' | 3341 | 3122 | 0.95 | 84.45 | 0.40 | 0.57 |
4 | A' | 1612 | 1506 | 6.14 | 6.67 | 0.12 | 0.21 |
5 | A' | 1492 | 1394 | 26.38 | 17.66 | 0.45 | 0.62 |
6 | A' | 1425 | 1332 | 2.77 | 4.21 | 0.13 | 0.22 |
7 | A' | 1253 | 1171 | 4.06 | 8.48 | 0.16 | 0.28 |
8 | A' | 1195 | 1116 | 15.58 | 5.00 | 0.57 | 0.72 |
9 | A' | 1156 | 1080 | 3.96 | 8.07 | 0.13 | 0.24 |
10 | A' | 1078 | 1008 | 5.58 | 4.68 | 0.70 | 0.82 |
11 | A' | 960 | 897 | 23.60 | 7.80 | 0.14 | 0.25 |
12 | A' | 922 | 862 | 1.77 | 4.83 | 0.65 | 0.79 |
13 | A' | 918 | 858 | 7.64 | 0.50 | 0.48 | 0.65 |
14 | A" | 868 | 811 | 9.37 | 2.24 | 0.75 | 0.86 |
15 | A" | 832 | 778 | 0.64 | 0.15 | 0.75 | 0.86 |
16 | A" | 781 | 730 | 53.65 | 1.43 | 0.75 | 0.86 |
17 | A" | 647 | 604 | 0.06 | 0.57 | 0.75 | 0.86 |
18 | A" | 606 | 566 | 11.58 | 0.76 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.32538 | 0.32067 | 0.16150 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.127 | 0.365 | 0.000 |
C2 | 0.628 | -0.956 | 0.000 |
C3 | 0.000 | 1.130 | 0.000 |
N4 | -0.698 | -0.992 | 0.000 |
O5 | -1.096 | 0.339 | 0.000 |
H6 | 2.149 | 0.696 | 0.000 |
H7 | 1.168 | -1.888 | 0.000 |
H8 | -0.190 | 2.188 | 0.000 |
C1 | C2 | C3 | N4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4123 | 1.3625 | 2.2749 | 2.2239 | 1.0738 | 2.2530 | 2.2492 | C2 | 1.4123 | 2.1789 | 1.3271 | 2.1567 | 2.2451 | 1.0766 | 3.2492 | C3 | 1.3625 | 2.1789 | 2.2343 | 1.3522 | 2.1926 | 3.2360 | 1.0750 | N4 | 2.2749 | 1.3271 | 2.2343 | 1.3891 | 3.3099 | 2.0702 | 3.2209 | O5 | 2.2239 | 2.1567 | 1.3522 | 1.3891 | 3.2650 | 3.1757 | 2.0599 | H6 | 1.0738 | 2.2451 | 2.1926 | 3.3099 | 3.2650 | 2.7631 | 2.7746 | H7 | 2.2530 | 1.0766 | 3.2360 | 2.0702 | 3.1757 | 2.7631 | 4.2962 | H8 | 2.2492 | 3.2492 | 1.0750 | 3.2209 | 2.0599 | 2.7746 | 4.2962 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 112.248 | C1 | C2 | H7 | 129.211 | |
C1 | C3 | O5 | 110.011 | C1 | C3 | H8 | 134.328 | |
C2 | C1 | C3 | 103.471 | C2 | C1 | H6 | 128.616 | |
C2 | N4 | O5 | 105.100 | C3 | C1 | H6 | 127.913 | |
C3 | O5 | N4 | 109.169 | N4 | C2 | H7 | 118.541 | |
O5 | C3 | H8 | 115.661 |
Electronic state