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 | -245.807996 |
Energy at 298.15K | |
HF Energy | -245.551641 |
Nuclear repulsion energy | 161.701306 |
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' | 3339 | 3339 | 0.07 | 109.82 | 0.10 | 0.18 |
2 | A' | 3316 | 3316 | 0.00 | 52.43 | 0.68 | 0.81 |
3 | A' | 3295 | 3295 | 1.50 | 87.70 | 0.39 | 0.56 |
4 | A' | 1615 | 1615 | 7.57 | 2.24 | 0.09 | 0.16 |
5 | A' | 1484 | 1484 | 31.45 | 26.77 | 0.38 | 0.55 |
6 | A' | 1420 | 1420 | 4.50 | 2.37 | 0.12 | 0.21 |
7 | A' | 1259 | 1259 | 5.46 | 10.77 | 0.23 | 0.37 |
8 | A' | 1172 | 1172 | 18.78 | 4.41 | 0.60 | 0.75 |
9 | A' | 1139 | 1139 | 6.18 | 9.01 | 0.15 | 0.26 |
10 | A' | 1063 | 1063 | 5.64 | 4.34 | 0.68 | 0.81 |
11 | A' | 934 | 934 | 9.69 | 4.33 | 0.54 | 0.70 |
12 | A' | 919 | 919 | 1.09 | 1.68 | 0.56 | 0.72 |
13 | A' | 886 | 886 | 23.59 | 6.32 | 0.17 | 0.29 |
14 | A" | 899 | 899 | 5.68 | 2.54 | 0.75 | 0.86 |
15 | A" | 861 | 861 | 0.02 | 0.23 | 0.75 | 0.86 |
16 | A" | 787 | 787 | 47.83 | 1.50 | 0.75 | 0.86 |
17 | A" | 644 | 644 | 2.10 | 0.39 | 0.75 | 0.86 |
18 | A" | 606 | 606 | 13.35 | 1.14 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.32626 | 0.31941 | 0.16140 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.127 | 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 | 2.152 | 0.695 | 0.000 |
H7 | 1.167 | -1.890 | 0.000 |
H8 | -0.183 | 2.190 | 0.000 |
C1 | C2 | C3 | N4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4203 | 1.3600 | 2.2765 | 2.2233 | 1.0757 | 2.2583 | 2.2443 | C2 | 1.4203 | 2.1779 | 1.3158 | 2.1557 | 2.2539 | 1.0792 | 3.2501 | C3 | 1.3600 | 2.1779 | 2.2362 | 1.3473 | 2.1955 | 3.2362 | 1.0772 | N4 | 2.2765 | 1.3158 | 2.2362 | 1.4007 | 3.3115 | 2.0642 | 3.2281 | O5 | 2.2233 | 2.1557 | 1.3473 | 1.4007 | 3.2669 | 3.1802 | 2.0588 | H6 | 1.0757 | 2.2539 | 2.1955 | 3.3115 | 3.2669 | 2.7663 | 2.7728 | H7 | 2.2583 | 1.0792 | 3.2362 | 2.0642 | 3.1802 | 2.7663 | 4.2975 | H8 | 2.2443 | 3.2501 | 1.0772 | 3.2281 | 2.0588 | 2.7728 | 4.2975 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 112.553 | C1 | C2 | H7 | 128.727 | |
C1 | C3 | O5 | 110.422 | C1 | C3 | H8 | 133.779 | |
C2 | C1 | C3 | 103.114 | C2 | C1 | H6 | 128.579 | |
C2 | N4 | O5 | 104.994 | C3 | C1 | H6 | 128.307 | |
C3 | O5 | N4 | 108.917 | N4 | C2 | H7 | 118.720 | |
O5 | C3 | H8 | 115.799 |