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 | -320.102237 |
Energy at 298.15K | -320.107940 |
HF Energy | -319.735712 |
Nuclear repulsion energy | 188.111854 |
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' | 3183 | 3054 | 4.74 | |||
2 | A' | 3078 | 2953 | 15.32 | |||
3 | A' | 1717 | 1648 | 357.39 | |||
4 | A' | 1515 | 1454 | 9.74 | |||
5 | A' | 1471 | 1411 | 12.14 | |||
6 | A' | 1301 | 1248 | 208.72 | |||
7 | A' | 1200 | 1151 | 2.27 | |||
8 | A' | 1034 | 992 | 96.59 | |||
9 | A' | 858 | 823 | 180.15 | |||
10 | A' | 664 | 637 | 29.80 | |||
11 | A' | 573 | 550 | 5.80 | |||
12 | A' | 344 | 330 | 2.67 | |||
13 | A" | 3165 | 3037 | 14.40 | |||
14 | A" | 1490 | 1429 | 9.26 | |||
15 | A" | 1181 | 1133 | 0.85 | |||
16 | A" | 774 | 743 | 13.08 | |||
17 | A" | 208 | 199 | 0.79 | |||
18 | A" | 144 | 138 | 2.00 |
A | B | C |
---|---|---|
0.39324 | 0.15685 | 0.11456 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.615 | 0.000 |
O2 | -1.209 | 0.579 | 0.000 |
O3 | 0.754 | 1.554 | 0.000 |
O4 | 0.674 | -0.572 | 0.000 |
C5 | -0.136 | -1.766 | 0.000 |
H6 | 0.580 | -2.578 | 0.000 |
H7 | -0.756 | -1.810 | 0.887 |
H8 | -0.756 | -1.810 | -0.887 |
N1 | O2 | O3 | O4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.2096 | 1.2040 | 1.3651 | 2.3850 | 3.2456 | 2.6905 | 2.6905 | O2 | 1.2096 | 2.1915 | 2.2071 | 2.5789 | 3.6290 | 2.5882 | 2.5882 | O3 | 1.2040 | 2.1915 | 2.1275 | 3.4372 | 4.1360 | 3.7923 | 3.7923 | O4 | 1.3651 | 2.2071 | 2.1275 | 1.4430 | 2.0085 | 2.0892 | 2.0892 | C5 | 2.3850 | 2.5789 | 3.4372 | 1.4430 | 1.0828 | 1.0833 | 1.0833 | H6 | 3.2456 | 3.6290 | 4.1360 | 2.0085 | 1.0828 | 1.7784 | 1.7784 | H7 | 2.6905 | 2.5882 | 3.7923 | 2.0892 | 1.0833 | 1.7784 | 1.7744 | H8 | 2.6905 | 2.5882 | 3.7923 | 2.0892 | 1.0833 | 1.7784 | 1.7744 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O4 | C5 | 116.248 | O2 | N1 | O3 | 130.458 | |
O2 | N1 | O4 | 117.888 | O3 | N1 | O4 | 111.654 | |
O4 | C5 | H6 | 104.440 | O4 | C5 | H7 | 110.781 | |
O4 | C5 | H8 | 110.781 | H6 | C5 | H7 | 110.379 | |
H6 | C5 | H8 | 110.379 | H7 | C5 | H8 | 109.971 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | 0.515 | |||
2 | O | -0.289 | |||
3 | O | -0.255 | |||
4 | O | -0.225 | |||
5 | C | -0.078 | |||
6 | H | 0.119 | |||
7 | H | 0.106 | |||
8 | H | 0.106 |
x | y | z | |
---|---|---|---|
x | 5.205 | 0.422 | 0.000 |
y | 0.422 | 6.603 | 0.000 |
z | 0.000 | 0.000 | 3.291 |
<r2> | 100.287 |
---|---|
(<r2>)1/2 | 10.014 |