Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -266.882931 |
Energy at 298.15K | -266.888057 |
HF Energy | -266.635987 |
Nuclear repulsion energy | 164.568137 |
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' | 3269 | 3103 | 2.45 | |||
2 | A' | 3239 | 3074 | 1.84 | |||
3 | A' | 3174 | 3013 | 177.53 | |||
4 | A' | 3040 | 2886 | 118.13 | |||
5 | A' | 1723 | 1636 | 192.55 | |||
6 | A' | 1665 | 1581 | 255.82 | |||
7 | A' | 1502 | 1426 | 53.86 | |||
8 | A' | 1439 | 1366 | 57.62 | |||
9 | A' | 1427 | 1355 | 43.44 | |||
10 | A' | 1311 | 1244 | 146.11 | |||
11 | A' | 1132 | 1075 | 12.12 | |||
12 | A' | 1018 | 966 | 47.42 | |||
13 | A' | 901 | 855 | 6.98 | |||
14 | A' | 520 | 494 | 19.04 | |||
15 | A' | 300 | 285 | 5.87 | |||
16 | A" | 1048 | 995 | 12.29 | |||
17 | A" | 1003 | 952 | 25.23 | |||
18 | A" | 903 | 857 | 85.91 | |||
19 | A" | 785 | 745 | 37.58 | |||
20 | A" | 386 | 367 | 5.23 | |||
21 | A" | 289 | 275 | 4.46 |
A | B | C |
---|---|---|
0.32716 | 0.17045 | 0.11206 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.102 | 0.000 |
C2 | 1.237 | 0.367 | 0.000 |
C3 | -1.187 | 0.426 | 0.000 |
O4 | 1.302 | -0.877 | 0.000 |
O5 | -1.299 | -0.895 | 0.000 |
H6 | -0.362 | -1.249 | 0.000 |
H7 | 0.006 | 2.184 | 0.000 |
H8 | 2.174 | 0.948 | 0.000 |
H9 | -2.148 | 0.931 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4389 | 1.3657 | 2.3690 | 2.3818 | 2.3784 | 1.0819 | 2.1796 | 2.1553 | C2 | 1.4389 | 2.4246 | 1.2461 | 2.8325 | 2.2734 | 2.1944 | 1.1024 | 3.4323 | C3 | 1.3657 | 2.4246 | 2.8092 | 1.3253 | 1.8668 | 2.1244 | 3.4011 | 1.0863 | O4 | 2.3690 | 1.2461 | 2.8092 | 2.6007 | 1.7048 | 3.3240 | 2.0229 | 3.8955 | O5 | 2.3818 | 2.8325 | 1.3253 | 2.6007 | 1.0015 | 3.3436 | 3.9314 | 2.0137 | H6 | 2.3784 | 2.2734 | 1.8668 | 1.7048 | 1.0015 | 3.4523 | 3.3551 | 2.8184 | H7 | 1.0819 | 2.1944 | 2.1244 | 3.3240 | 3.3436 | 3.4523 | 2.4955 | 2.4924 | H8 | 2.1796 | 1.1024 | 3.4011 | 2.0229 | 3.9314 | 3.3551 | 2.4955 | 4.3226 | H9 | 2.1553 | 3.4323 | 1.0863 | 3.8955 | 2.0137 | 2.8184 | 2.4924 | 4.3226 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 123.686 | C1 | C2 | H8 | 117.502 | |
C1 | C3 | O5 | 124.516 | C1 | C3 | H9 | 122.625 | |
C2 | C1 | C3 | 119.624 | C2 | C1 | H7 | 120.379 | |
C3 | C1 | H7 | 119.996 | C3 | O5 | H6 | 105.859 | |
O4 | C2 | H8 | 118.813 | O5 | C3 | H9 | 112.859 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.330 | |||
2 | C | 0.280 | |||
3 | C | 0.209 | |||
4 | O | -0.546 | |||
5 | O | -0.623 | |||
6 | H | 0.488 | |||
7 | H | 0.175 | |||
8 | H | 0.152 | |||
9 | H | 0.195 |
x | y | z | |
---|---|---|---|
x | 7.778 | 0.313 | 0.000 |
y | 0.313 | 6.140 | 0.000 |
z | 0.000 | 0.000 | 2.338 |
<r2> | 102.035 |
---|---|
(<r2>)1/2 | 10.101 |