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 | -245.458614 |
Energy at 298.15K | |
HF Energy | -244.635098 |
Nuclear repulsion energy | 161.210342 |
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' | 3276 | 3154 | ||||
2 | A' | 3253 | 3132 | ||||
3 | A' | 3234 | 3114 | ||||
4 | A' | 1592 | 1533 | ||||
5 | A' | 1466 | 1411 | ||||
6 | A' | 1397 | 1345 | ||||
7 | A' | 1241 | 1195 | ||||
8 | A' | 1156 | 1113 | ||||
9 | A' | 1117 | 1075 | ||||
10 | A' | 1045 | 1006 | ||||
11 | A' | 928 | 893 | ||||
12 | A' | 909 | 875 | ||||
13 | A' | 886 | 853 | ||||
14 | A" | 852 | 821 | ||||
15 | A" | 831 | 800 | ||||
16 | A" | 762 | 734 | ||||
17 | A" | 625 | 602 | ||||
18 | A" | 590 | 568 |
A | B | C |
---|---|---|
0.32396 | 0.31761 | 0.16038 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.136 | 0.371 | 0.000 |
C2 | 0.620 | -0.966 | 0.000 |
C3 | 0.000 | 1.130 | 0.000 |
N4 | -0.698 | -0.994 | 0.000 |
O5 | -1.098 | 0.345 | 0.000 |
H6 | 2.167 | 0.700 | 0.000 |
H7 | 1.159 | -1.908 | 0.000 |
H8 | -0.189 | 2.197 | 0.000 |
C1 | C2 | C3 | N4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4331 | 1.3656 | 2.2862 | 2.2341 | 1.0823 | 2.2795 | 2.2553 | C2 | 1.4331 | 2.1854 | 1.3182 | 2.1613 | 2.2732 | 1.0856 | 3.2643 | C3 | 1.3656 | 2.1854 | 2.2358 | 1.3497 | 2.2091 | 3.2515 | 1.0835 | N4 | 2.2862 | 1.3182 | 2.2358 | 1.3982 | 3.3282 | 2.0697 | 3.2314 | O5 | 2.2341 | 2.1613 | 1.3497 | 1.3982 | 3.2843 | 3.1896 | 2.0627 | H6 | 1.0823 | 2.2732 | 2.2091 | 3.3282 | 3.2843 | 2.7958 | 2.7911 | H7 | 2.2795 | 1.0856 | 3.2515 | 2.0697 | 3.1896 | 2.7958 | 4.3204 | H8 | 2.2553 | 3.2643 | 1.0835 | 3.2314 | 2.0627 | 2.7911 | 4.3204 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 112.328 | C1 | C2 | H7 | 129.128 | |
C1 | C3 | O5 | 110.725 | C1 | C3 | H8 | 133.774 | |
C2 | C1 | C3 | 102.648 | C2 | C1 | H6 | 128.758 | |
C2 | N4 | O5 | 105.400 | C3 | C1 | H6 | 128.594 | |
C3 | O5 | N4 | 108.899 | N4 | C2 | H7 | 118.544 | |
O5 | C3 | H8 | 115.502 |