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 | -154.056641 |
Energy at 298.15K | -154.061670 |
HF Energy | -153.474774 |
Nuclear repulsion energy | 75.197166 |
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 | 3922 | 3693 | 51.08 | |||
2 | A | 3195 | 3008 | 42.10 | |||
3 | A | 3180 | 2994 | 5.60 | |||
4 | A | 3140 | 2956 | 15.61 | |||
5 | A | 3056 | 2878 | 23.60 | |||
6 | A | 1540 | 1450 | 1.51 | |||
7 | A | 1517 | 1429 | 7.33 | |||
8 | A | 1495 | 1408 | 17.95 | |||
9 | A | 1430 | 1347 | 0.38 | |||
10 | A | 1322 | 1244 | 133.67 | |||
11 | A | 1247 | 1174 | 24.57 | |||
12 | A | 1090 | 1026 | 22.98 | |||
13 | A | 1059 | 997 | 8.32 | |||
14 | A | 955 | 900 | 7.90 | |||
15 | A | 649 | 611 | 14.53 | |||
16 | A | 411 | 387 | 10.41 | |||
17 | A | 371 | 349 | 122.55 | |||
18 | A | 187 | 176 | 3.15 |
A | B | C |
---|---|---|
1.53249 | 0.31820 | 0.27895 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.096 | 0.510 | -0.110 |
C2 | 1.223 | -0.164 | 0.013 |
O3 | -1.160 | -0.342 | 0.024 |
H4 | -0.230 | 1.516 | 0.277 |
H5 | 1.282 | -1.010 | -0.674 |
H6 | 2.029 | 0.530 | -0.223 |
H7 | 1.394 | -0.551 | 1.024 |
H8 | -1.965 | 0.173 | -0.009 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4861 | 1.3696 | 1.0858 | 2.1275 | 2.1275 | 2.1525 | 1.9028 | C2 | 1.4861 | 2.3893 | 2.2364 | 1.0910 | 1.0894 | 1.0963 | 3.2064 | O3 | 1.3696 | 2.3893 | 2.0925 | 2.6260 | 3.3147 | 2.7508 | 0.9568 | H4 | 1.0858 | 2.2364 | 2.0925 | 3.0931 | 2.5144 | 2.7325 | 2.2130 | H5 | 2.1275 | 1.0910 | 2.6260 | 3.0931 | 1.7695 | 1.7623 | 3.5199 | H6 | 2.1275 | 1.0894 | 3.3147 | 2.5144 | 1.7695 | 1.7686 | 4.0160 | H7 | 2.1525 | 1.0963 | 2.7508 | 2.7325 | 1.7623 | 1.7686 | 3.5888 | H8 | 1.9028 | 3.2064 | 0.9568 | 2.2130 | 3.5199 | 4.0160 | 3.5888 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.345 | C1 | C2 | H6 | 110.441 | |
C1 | C2 | H7 | 112.042 | C1 | O3 | H8 | 108.444 | |
C2 | C1 | O3 | 113.517 | C2 | C1 | H4 | 120.000 | |
O3 | C1 | H4 | 116.427 | H5 | C2 | H6 | 108.498 | |
H5 | C2 | H7 | 107.355 | H6 | C2 | H7 | 108.032 |