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 | -153.957214 |
Energy at 298.15K | -153.962218 |
HF Energy | -153.468480 |
Nuclear repulsion energy | 74.543764 |
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 | 3872 | 3668 | 50.10 | |||
2 | A | 3158 | 2992 | 38.97 | |||
3 | A | 3138 | 2972 | 25.38 | |||
4 | A | 3106 | 2942 | 22.02 | |||
5 | A | 3018 | 2859 | 35.50 | |||
6 | A | 1495 | 1416 | 6.28 | |||
7 | A | 1477 | 1399 | 14.12 | |||
8 | A | 1465 | 1388 | 4.19 | |||
9 | A | 1395 | 1322 | 0.62 | |||
10 | A | 1311 | 1242 | 144.39 | |||
11 | A | 1224 | 1160 | 20.17 | |||
12 | A | 1074 | 1017 | 20.80 | |||
13 | A | 1037 | 983 | 5.90 | |||
14 | A | 942 | 892 | 9.67 | |||
15 | A | 642 | 609 | 12.96 | |||
16 | A | 409 | 387 | 9.66 | |||
17 | A | 369 | 349 | 122.51 | |||
18 | A | 183 | 173 | 3.27 |
A | B | C |
---|---|---|
1.49945 | 0.31352 | 0.27474 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.098 | 0.513 | -0.114 |
C2 | 1.232 | -0.165 | 0.014 |
O3 | -1.168 | -0.346 | 0.023 |
H4 | -0.231 | 1.533 | 0.282 |
H5 | 1.286 | -1.033 | -0.668 |
H6 | 2.047 | 0.534 | -0.242 |
H7 | 1.410 | -0.541 | 1.044 |
H8 | -1.972 | 0.187 | 0.001 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4980 | 1.3797 | 1.1018 | 2.1476 | 2.1485 | 2.1739 | 1.9061 | C2 | 1.4980 | 2.4069 | 2.2568 | 1.1054 | 1.1037 | 1.1111 | 3.2234 | O3 | 1.3797 | 2.4069 | 2.1159 | 2.6403 | 3.3440 | 2.7799 | 0.9651 | H4 | 1.1018 | 2.2568 | 2.1159 | 3.1283 | 2.5416 | 2.7519 | 2.2188 | H5 | 2.1476 | 1.1054 | 2.6403 | 3.1283 | 1.7937 | 1.7859 | 3.5426 | H6 | 2.1485 | 1.1037 | 3.3440 | 2.5416 | 1.7937 | 1.7929 | 4.0413 | H7 | 2.1739 | 1.1111 | 2.7799 | 2.7519 | 1.7859 | 1.7929 | 3.6138 | H8 | 1.9061 | 3.2234 | 0.9651 | 2.2188 | 3.5426 | 4.0413 | 3.6138 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.254 | C1 | C2 | H6 | 110.427 | |
C1 | C2 | H7 | 112.009 | C1 | O3 | H8 | 107.439 | |
C2 | C1 | O3 | 113.460 | C2 | C1 | H4 | 119.692 | |
O3 | C1 | H4 | 116.553 | H5 | C2 | H6 | 108.578 | |
H5 | C2 | H7 | 107.360 | H6 | C2 | H7 | 108.091 |