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 | -154.027478 |
Energy at 298.15K | -154.032485 |
HF Energy | -153.514515 |
Nuclear repulsion energy | 74.957766 |
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 | 3892 | 3714 | 47.42 | |||
2 | A | 3172 | 3028 | 49.94 | |||
3 | A | 3150 | 3006 | 7.72 | |||
4 | A | 3106 | 2965 | 19.69 | |||
5 | A | 3022 | 2884 | 33.33 | |||
6 | A | 1520 | 1450 | 2.41 | |||
7 | A | 1491 | 1423 | 18.17 | |||
8 | A | 1485 | 1417 | 7.26 | |||
9 | A | 1426 | 1361 | 0.39 | |||
10 | A | 1313 | 1253 | 119.26 | |||
11 | A | 1229 | 1173 | 40.78 | |||
12 | A | 1083 | 1034 | 28.92 | |||
13 | A | 1058 | 1010 | 8.91 | |||
14 | A | 945 | 902 | 10.04 | |||
15 | A | 650 | 620 | 14.88 | |||
16 | A | 420 | 401 | 10.12 | |||
17 | A | 343 | 327 | 129.89 | |||
18 | A | 186 | 178 | 7.12 |
A | B | C |
---|---|---|
1.52963 | 0.31555 | 0.27690 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.092 | 0.510 | -0.110 |
C2 | 1.228 | -0.166 | 0.013 |
O3 | -1.166 | -0.342 | 0.024 |
H4 | -0.228 | 1.516 | 0.275 |
H5 | 1.287 | -1.013 | -0.674 |
H6 | 2.031 | 0.533 | -0.227 |
H7 | 1.398 | -0.547 | 1.028 |
H8 | -1.972 | 0.180 | -0.008 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4873 | 1.3778 | 1.0864 | 2.1299 | 2.1257 | 2.1523 | 1.9118 | C2 | 1.4873 | 2.4006 | 2.2399 | 1.0920 | 1.0908 | 1.0980 | 3.2185 | O3 | 1.3778 | 2.4006 | 2.0969 | 2.6373 | 3.3240 | 2.7619 | 0.9606 | H4 | 1.0864 | 2.2399 | 2.0969 | 3.0971 | 2.5143 | 2.7330 | 2.2152 | H5 | 2.1299 | 1.0920 | 2.6373 | 3.0971 | 1.7723 | 1.7684 | 3.5337 | H6 | 2.1257 | 1.0908 | 3.3240 | 2.5143 | 1.7723 | 1.7723 | 4.0242 | H7 | 2.1523 | 1.0980 | 2.7619 | 2.7330 | 1.7684 | 1.7723 | 3.6003 | H8 | 1.9118 | 3.2185 | 0.9606 | 2.2152 | 3.5337 | 4.0242 | 3.6003 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.388 | C1 | C2 | H6 | 110.126 | |
C1 | C2 | H7 | 111.834 | C1 | O3 | H8 | 108.360 | |
C2 | C1 | O3 | 113.774 | C2 | C1 | H4 | 120.190 | |
O3 | C1 | H4 | 116.128 | H5 | C2 | H6 | 108.568 | |
H5 | C2 | H7 | 107.694 | H6 | C2 | H7 | 108.127 |