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 | -153.980562 |
Energy at 298.15K | -153.985590 |
HF Energy | -153.496084 |
Nuclear repulsion energy | 75.049505 |
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 | 3918 | 3918 | ||||
2 | A | 3185 | 3185 | ||||
3 | A | 3168 | 3168 | ||||
4 | A | 3132 | 3132 | ||||
5 | A | 3041 | 3041 | ||||
6 | A | 1516 | 1516 | ||||
7 | A | 1490 | 1490 | ||||
8 | A | 1481 | 1481 | ||||
9 | A | 1408 | 1408 | ||||
10 | A | 1307 | 1307 | ||||
11 | A | 1236 | 1236 | ||||
12 | A | 1082 | 1082 | ||||
13 | A | 1050 | 1050 | ||||
14 | A | 949 | 949 | ||||
15 | A | 648 | 648 | ||||
16 | A | 417 | 417 | ||||
17 | A | 360 | 360 | ||||
18 | A | 192 | 192 |
A | B | C |
---|---|---|
1.51989 | 0.31760 | 0.27827 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.095 | 0.512 | -0.114 |
C2 | 1.225 | -0.165 | 0.014 |
O3 | -1.161 | -0.344 | 0.023 |
H4 | -0.227 | 1.518 | 0.281 |
H5 | 1.271 | -1.027 | -0.658 |
H6 | 2.033 | 0.524 | -0.243 |
H7 | 1.397 | -0.531 | 1.036 |
H8 | -1.961 | 0.186 | 0.005 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4887 | 1.3739 | 1.0890 | 2.1286 | 2.1317 | 2.1534 | 1.8976 | C2 | 1.4887 | 2.3925 | 2.2390 | 1.0936 | 1.0923 | 1.0995 | 3.2045 | O3 | 1.3739 | 2.3925 | 2.0994 | 2.6164 | 3.3202 | 2.7583 | 0.9592 | H4 | 1.0890 | 2.2390 | 2.0994 | 3.0991 | 2.5239 | 2.7220 | 2.2039 | H5 | 2.1286 | 1.0936 | 2.6164 | 3.0991 | 1.7767 | 1.7695 | 3.5149 | H6 | 2.1317 | 1.0923 | 3.3202 | 2.5239 | 1.7767 | 1.7751 | 4.0153 | H7 | 2.1534 | 1.0995 | 2.7583 | 2.7220 | 1.7695 | 1.7751 | 3.5851 | H8 | 1.8976 | 3.2045 | 0.9592 | 2.2039 | 3.5149 | 4.0153 | 3.5851 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.095 | C1 | C2 | H6 | 110.420 | |
C1 | C2 | H7 | 111.731 | C1 | O3 | H8 | 107.510 | |
C2 | C1 | O3 | 113.328 | C2 | C1 | H4 | 119.785 | |
O3 | C1 | H4 | 116.469 | H5 | C2 | H6 | 108.740 | |
H5 | C2 | H7 | 107.584 | H6 | C2 | H7 | 108.172 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.039 | |||
2 | C | -0.243 | |||
3 | O | -0.422 | |||
4 | H | 0.079 | |||
5 | H | 0.106 | |||
6 | H | 0.091 | |||
7 | H | 0.095 | |||
8 | H | 0.255 |
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> | 51.348 |
---|---|
(<r2>)1/2 | 7.166 |