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 | -153.995552 |
Energy at 298.15K | -154.000564 |
HF Energy | -153.510471 |
Nuclear repulsion energy | 75.106435 |
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 | 3875 | 3875 | ||||
2 | A | 3201 | 3201 | ||||
3 | A | 3186 | 3186 | ||||
4 | A | 3142 | 3142 | ||||
5 | A | 3051 | 3051 | ||||
6 | A | 1518 | 1518 | ||||
7 | A | 1488 | 1488 | ||||
8 | A | 1481 | 1481 | ||||
9 | A | 1418 | 1418 | ||||
10 | A | 1299 | 1299 | ||||
11 | A | 1229 | 1229 | ||||
12 | A | 1081 | 1081 | ||||
13 | A | 1053 | 1053 | ||||
14 | A | 948 | 948 | ||||
15 | A | 639 | 639 | ||||
16 | A | 421 | 421 | ||||
17 | A | 350 | 350 | ||||
18 | A | 189 | 189 |
A | B | C |
---|---|---|
1.53179 | 0.31751 | 0.27838 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.090 | 0.510 | -0.110 |
C2 | 1.223 | -0.166 | 0.013 |
O3 | -1.163 | -0.342 | 0.022 |
H4 | -0.226 | 1.517 | 0.270 |
H5 | 1.277 | -1.016 | -0.667 |
H6 | 2.027 | 0.527 | -0.233 |
H7 | 1.396 | -0.540 | 1.029 |
H8 | -1.969 | 0.184 | 0.001 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4818 | 1.3765 | 1.0847 | 2.1230 | 2.1202 | 2.1461 | 1.9104 | C2 | 1.4818 | 2.3928 | 2.2355 | 1.0901 | 1.0889 | 1.0961 | 3.2114 | O3 | 1.3765 | 2.3928 | 2.0959 | 2.6236 | 3.3158 | 2.7567 | 0.9627 | H4 | 1.0847 | 2.2355 | 2.0959 | 3.0908 | 2.5118 | 2.7271 | 2.2101 | H5 | 2.1230 | 1.0901 | 2.6236 | 3.0908 | 1.7694 | 1.7650 | 3.5247 | H6 | 2.1202 | 1.0889 | 3.3158 | 2.5118 | 1.7694 | 1.7688 | 4.0172 | H7 | 2.1461 | 1.0961 | 2.7567 | 2.7271 | 1.7650 | 1.7688 | 3.5920 | H8 | 1.9104 | 3.2114 | 0.9627 | 2.2101 | 3.5247 | 4.0172 | 3.5920 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.344 | C1 | C2 | H6 | 110.192 | |
C1 | C2 | H7 | 111.843 | C1 | O3 | H8 | 108.209 | |
C2 | C1 | O3 | 113.633 | C2 | C1 | H4 | 120.374 | |
O3 | C1 | H4 | 116.267 | H5 | C2 | H6 | 108.590 | |
H5 | C2 | H7 | 107.674 | H6 | C2 | H7 | 108.093 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.017 | |||
2 | C | -0.215 | |||
3 | O | -0.404 | |||
4 | H | 0.064 | |||
5 | H | 0.093 | |||
6 | H | 0.078 | |||
7 | H | 0.082 | |||
8 | H | 0.285 |
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> | 51.385 |
---|---|
(<r2>)1/2 | 7.168 |