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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -153.869625 |
Energy at 298.15K | -153.874689 |
HF Energy | -153.446937 |
Nuclear repulsion energy | 74.893509 |
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 | 3790 | 3790 | ||||
2 | A | 3211 | 3211 | ||||
3 | A | 3189 | 3189 | ||||
4 | A | 3164 | 3164 | ||||
5 | A | 3075 | 3075 | ||||
6 | A | 1560 | 1560 | ||||
7 | A | 1535 | 1535 | ||||
8 | A | 1506 | 1506 | ||||
9 | A | 1446 | 1446 | ||||
10 | A | 1323 | 1323 | ||||
11 | A | 1241 | 1241 | ||||
12 | A | 1101 | 1101 | ||||
13 | A | 1077 | 1077 | ||||
14 | A | 962 | 962 | ||||
15 | A | 677 | 677 | ||||
16 | A | 420 | 420 | ||||
17 | A | 382 | 382 | ||||
18 | A | 195 | 195 |
A | B | C |
---|---|---|
1.50919 | 0.31744 | 0.27780 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.090 | 0.517 | -0.113 |
C2 | 1.223 | -0.167 | 0.013 |
O3 | -1.162 | -0.344 | 0.026 |
H4 | -0.222 | 1.522 | 0.289 |
H5 | 1.270 | -1.017 | -0.674 |
H6 | 2.035 | 0.523 | -0.228 |
H7 | 1.391 | -0.553 | 1.028 |
H8 | -1.980 | 0.177 | -0.023 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4859 | 1.3813 | 1.0899 | 2.1257 | 2.1286 | 2.1536 | 1.9220 | C2 | 1.4859 | 2.3912 | 2.2399 | 1.0935 | 1.0926 | 1.0990 | 3.2214 | O3 | 1.3813 | 2.3912 | 2.1048 | 2.6188 | 3.3220 | 2.7499 | 0.9712 | H4 | 1.0899 | 2.2399 | 2.1048 | 3.0982 | 2.5224 | 2.7298 | 2.2343 | H5 | 2.1257 | 1.0935 | 2.6188 | 3.0982 | 1.7759 | 1.7684 | 3.5232 | H6 | 2.1286 | 1.0926 | 3.3220 | 2.5224 | 1.7759 | 1.7750 | 4.0351 | H7 | 2.1536 | 1.0990 | 2.7499 | 2.7298 | 1.7684 | 1.7750 | 3.6053 | H8 | 1.9220 | 3.2214 | 0.9712 | 2.2343 | 3.5232 | 4.0351 | 3.6053 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.063 | C1 | C2 | H6 | 110.347 | |
C1 | C2 | H7 | 111.979 | C1 | O3 | H8 | 108.304 | |
C2 | C1 | O3 | 112.966 | C2 | C1 | H4 | 120.044 | |
O3 | C1 | H4 | 116.308 | H5 | C2 | H6 | 108.651 | |
H5 | C2 | H7 | 107.520 | H6 | C2 | H7 | 108.173 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.110 | |||
2 | C | -0.510 | |||
3 | O | -0.706 | |||
4 | H | 0.143 | |||
5 | H | 0.182 | |||
6 | H | 0.163 | |||
7 | H | 0.170 | |||
8 | H | 0.447 |
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> | 51.354 |
---|---|
(<r2>)1/2 | 7.166 |