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 | -153.696781 |
Energy at 298.15K | -153.701775 |
HF Energy | -153.389330 |
Nuclear repulsion energy | 73.813244 |
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 | 3730 | 3730 | 16.53 | |||
2 | A | 3158 | 3158 | 57.58 | |||
3 | A | 3133 | 3133 | 8.83 | |||
4 | A | 3096 | 3096 | 24.55 | |||
5 | A | 3020 | 3020 | 26.24 | |||
6 | A | 1562 | 1562 | 2.93 | |||
7 | A | 1538 | 1538 | 7.15 | |||
8 | A | 1498 | 1498 | 18.17 | |||
9 | A | 1465 | 1465 | 2.10 | |||
10 | A | 1308 | 1308 | 95.39 | |||
11 | A | 1192 | 1192 | 52.74 | |||
12 | A | 1105 | 1105 | 15.57 | |||
13 | A | 1084 | 1084 | 42.52 | |||
14 | A | 938 | 938 | 14.49 | |||
15 | A | 641 | 641 | 15.09 | |||
16 | A | 414 | 414 | 16.23 | |||
17 | A | 359 | 359 | 196.53 | |||
18 | A | 179 | 179 | 5.63 |
A | B | C |
---|---|---|
1.47887 | 0.30651 | 0.26834 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.077 | 0.529 | -0.102 |
C2 | 1.242 | -0.177 | 0.010 |
O3 | -1.188 | -0.339 | 0.028 |
H4 | -0.204 | 1.549 | 0.272 |
H5 | 1.270 | -1.031 | -0.682 |
H6 | 2.061 | 0.510 | -0.244 |
H7 | 1.420 | -0.566 | 1.029 |
H8 | -2.033 | 0.136 | -0.054 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5004 | 1.4150 | 1.0935 | 2.1410 | 2.1433 | 2.1724 | 1.9954 | C2 | 1.5004 | 2.4350 | 2.2664 | 1.0995 | 1.0991 | 1.1048 | 3.2906 | O3 | 1.4150 | 2.4350 | 2.1421 | 2.6502 | 3.3689 | 2.8023 | 0.9732 | H4 | 1.0935 | 2.2664 | 2.1421 | 3.1202 | 2.5445 | 2.7716 | 2.3339 | H5 | 2.1410 | 1.0995 | 2.6502 | 3.1202 | 1.7870 | 1.7791 | 3.5591 | H6 | 2.1433 | 1.0991 | 3.3689 | 2.5445 | 1.7870 | 1.7858 | 4.1157 | H7 | 2.1724 | 1.1048 | 2.8023 | 2.7716 | 1.7791 | 1.7858 | 3.6864 | H8 | 1.9954 | 3.2906 | 0.9732 | 2.3339 | 3.5591 | 4.1157 | 3.6864 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.918 | C1 | C2 | H6 | 110.117 | |
C1 | C2 | H7 | 112.108 | C1 | O3 | H8 | 112.014 | |
C2 | C1 | O3 | 113.248 | C2 | C1 | H4 | 120.990 | |
O3 | C1 | H4 | 116.704 | H5 | C2 | H6 | 108.733 | |
H5 | C2 | H7 | 107.622 | H6 | C2 | H7 | 108.246 |