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 | -264.599711 |
Energy at 298.15K | -264.604971 |
Nuclear repulsion energy | 163.511028 |
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' | 3403 | 3170 | 83.91 | |||
2 | A' | 3322 | 3094 | 3.89 | |||
3 | A' | 3278 | 3054 | 19.82 | |||
4 | A' | 3110 | 2897 | 90.96 | |||
5 | A' | 1751 | 1631 | 117.24 | |||
6 | A' | 1686 | 1570 | 273.49 | |||
7 | A' | 1524 | 1420 | 52.31 | |||
8 | A' | 1489 | 1388 | 63.98 | |||
9 | A' | 1479 | 1378 | 32.05 | |||
10 | A' | 1324 | 1233 | 128.35 | |||
11 | A' | 1136 | 1059 | 67.13 | |||
12 | A' | 989 | 922 | 101.46 | |||
13 | A' | 936 | 872 | 1.94 | |||
14 | A' | 521 | 486 | 20.36 | |||
15 | A' | 309 | 287 | 4.12 | |||
16 | A" | 1105 | 1030 | 12.21 | |||
17 | A" | 1080 | 1006 | 0.16 | |||
18 | A" | 914 | 851 | 221.71 | |||
19 | A" | 826 | 770 | 40.60 | |||
20 | A" | 445 | 415 | 9.48 | |||
21 | A" | 286 | 266 | 2.66 |
A | B | C |
---|---|---|
0.32053 | 0.16887 | 0.11060 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.109 | 0.000 |
C2 | 1.248 | 0.362 | 0.000 |
C3 | -1.176 | 0.449 | 0.000 |
O4 | 1.307 | -0.886 | 0.000 |
O5 | -1.317 | -0.901 | 0.000 |
H6 | -0.411 | -1.319 | 0.000 |
H7 | 0.024 | 2.186 | 0.000 |
H8 | 2.169 | 0.950 | 0.000 |
H9 | -2.128 | 0.961 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4544 | 1.3490 | 2.3852 | 2.4028 | 2.4628 | 1.0773 | 2.1752 | 2.1330 | C2 | 1.4544 | 2.4257 | 1.2494 | 2.8585 | 2.3616 | 2.1968 | 1.0933 | 3.4282 | C3 | 1.3490 | 2.4257 | 2.8195 | 1.3570 | 1.9266 | 2.1115 | 3.3831 | 1.0803 | O4 | 2.3852 | 1.2494 | 2.8195 | 2.6239 | 1.7718 | 3.3295 | 2.0286 | 3.8998 | O5 | 2.4028 | 2.8585 | 1.3570 | 2.6239 | 0.9977 | 3.3655 | 3.9470 | 2.0303 | H6 | 2.4628 | 2.3616 | 1.9266 | 1.7718 | 0.9977 | 3.5321 | 3.4362 | 2.8538 | H7 | 1.0773 | 2.1968 | 2.1115 | 3.3295 | 3.3655 | 3.5321 | 2.4761 | 2.4762 | H8 | 2.1752 | 1.0933 | 3.3831 | 2.0286 | 3.9470 | 3.4362 | 2.4761 | 4.2972 | H9 | 2.1330 | 3.4282 | 1.0803 | 3.8998 | 2.0303 | 2.8538 | 2.4762 | 4.2972 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 123.636 | C1 | C2 | H8 | 116.539 | |
C1 | C3 | O5 | 125.242 | C1 | C3 | H9 | 122.426 | |
C2 | C1 | C3 | 119.783 | C2 | C1 | H7 | 119.647 | |
C3 | C1 | H7 | 120.571 | C3 | O5 | H6 | 108.850 | |
O4 | C2 | H8 | 119.825 | O5 | C3 | H9 | 112.332 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.551 | |||
2 | C | 0.374 | |||
3 | C | 0.299 | |||
4 | O | -0.615 | |||
5 | O | -0.710 | |||
6 | H | 0.450 | |||
7 | H | 0.250 | |||
8 | H | 0.226 | |||
9 | H | 0.276 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 103.514 |
---|---|
(<r2>)1/2 | 10.174 |