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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -36.190579 |
Energy at 298.15K | -36.197474 |
HF Energy | -35.610590 |
Nuclear repulsion energy | 69.506957 |
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 | 3246 | 3093 | 28.89 | |||
2 | A | 3181 | 3031 | 35.59 | |||
3 | A | 3162 | 3013 | 26.30 | |||
4 | A | 3159 | 3010 | 9.39 | |||
5 | A | 3138 | 2990 | 26.10 | |||
6 | A | 3067 | 2922 | 19.19 | |||
7 | A | 1556 | 1483 | 3.77 | |||
8 | A | 1534 | 1462 | 7.75 | |||
9 | A | 1517 | 1445 | 5.23 | |||
10 | A | 1471 | 1401 | 19.38 | |||
11 | A | 1428 | 1360 | 5.82 | |||
12 | A | 1299 | 1238 | 2.59 | |||
13 | A | 1206 | 1149 | 0.32 | |||
14 | A | 1181 | 1125 | 3.44 | |||
15 | A | 1158 | 1104 | 1.19 | |||
16 | A | 1133 | 1080 | 5.80 | |||
17 | A | 1053 | 1003 | 7.18 | |||
18 | A | 976 | 930 | 12.57 | |||
19 | A | 914 | 871 | 1.80 | |||
20 | A | 855 | 814 | 46.49 | |||
21 | A | 773 | 736 | 6.85 | |||
22 | A | 409 | 390 | 4.22 | |||
23 | A | 366 | 349 | 4.64 | |||
24 | A | 210 | 200 | 0.55 |
A | B | C |
---|---|---|
0.58845 | 0.22026 | 0.19567 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.832 | -0.804 | -0.239 |
C2 | -1.514 | 0.097 | -0.153 |
H3 | -1.396 | 0.315 | -1.219 |
H4 | -2.072 | -0.839 | -0.048 |
H5 | -2.093 | 0.901 | 0.315 |
C6 | -0.155 | -0.027 | 0.501 |
H7 | -0.149 | -0.243 | 1.571 |
C8 | 1.042 | 0.629 | -0.066 |
H9 | 0.939 | 1.215 | -0.980 |
H10 | 1.877 | 0.894 | 0.581 |
O1 | C2 | H3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.5141 | 2.6791 | 2.9106 | 3.4307 | 1.4575 | 2.1338 | 1.4591 | 2.1533 | 2.1555 | C2 | 2.5141 | 1.0940 | 1.0950 | 1.0962 | 1.5131 | 2.2250 | 2.6118 | 2.8198 | 3.5595 | H3 | 2.6791 | 1.0940 | 1.7774 | 1.7834 | 2.1483 | 3.1065 | 2.7150 | 2.5145 | 3.7798 | H4 | 2.9106 | 1.0950 | 1.7774 | 1.7780 | 2.1532 | 2.5837 | 3.4431 | 3.7626 | 4.3583 | H5 | 3.4307 | 1.0962 | 1.7834 | 1.7780 | 2.1571 | 2.5820 | 3.1696 | 3.3120 | 3.9788 | C6 | 1.4575 | 1.5131 | 2.1483 | 2.1532 | 2.1571 | 1.0918 | 1.4784 | 2.2211 | 2.2324 | H7 | 2.1338 | 2.2250 | 3.1065 | 2.5837 | 2.5820 | 1.0918 | 2.2051 | 3.1335 | 2.5258 | C8 | 1.4591 | 2.6118 | 2.7150 | 3.4431 | 3.1696 | 1.4784 | 2.2051 | 1.0896 | 1.0890 | H9 | 2.1533 | 2.8198 | 2.5145 | 3.7626 | 3.3120 | 2.2211 | 3.1335 | 1.0896 | 1.8485 | H10 | 2.1555 | 3.5595 | 3.7798 | 4.3583 | 3.9788 | 2.2324 | 2.5258 | 1.0890 | 1.8485 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C6 | C2 | 115.618 | O1 | C6 | H7 | 112.868 | |
O1 | C6 | C8 | 59.595 | O1 | C8 | C6 | 59.489 | |
O1 | C8 | H9 | 114.541 | O1 | C8 | H10 | 114.765 | |
C2 | C6 | H7 | 116.402 | C2 | C6 | C8 | 121.637 | |
H3 | C2 | H4 | 108.578 | H3 | C2 | H5 | 109.031 | |
H3 | C2 | C6 | 109.945 | H4 | C2 | H5 | 108.465 | |
H4 | C2 | C6 | 110.272 | H5 | C2 | C6 | 110.503 | |
C6 | O1 | C8 | 60.916 | C6 | C8 | H9 | 118.967 | |
C6 | C8 | H10 | 120.038 | H7 | C6 | C8 | 117.376 | |
H9 | C8 | H10 | 116.086 |