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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -341.104826 |
Energy at 298.15K | |
HF Energy | -340.691116 |
Nuclear repulsion energy | 229.631116 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3343 | 3208 | 0.65 | |||
2 | A1 | 1897 | 1820 | 686.02 | |||
3 | A1 | 1666 | 1599 | 5.24 | |||
4 | A1 | 1192 | 1144 | 137.71 | |||
5 | A1 | 1121 | 1075 | 38.55 | |||
6 | A1 | 894 | 858 | 38.71 | |||
7 | A1 | 742 | 712 | 3.40 | |||
8 | A2 | 846 | 811 | 0.00 | |||
9 | A2 | 584 | 560 | 0.00 | |||
10 | B1 | 786 | 754 | 0.03 | |||
11 | B1 | 733 | 704 | 88.50 | |||
12 | B1 | 244 | 234 | 0.53 | |||
13 | B2 | 3313 | 3179 | 10.65 | |||
14 | B2 | 1367 | 1311 | 23.62 | |||
15 | B2 | 1098 | 1054 | 96.87 | |||
16 | B2 | 1031 | 989 | 38.04 | |||
17 | B2 | 897 | 860 | 0.00 | |||
18 | B2 | 524 | 503 | 0.02 |
A | B | C |
---|---|---|
0.31418 | 0.13963 | 0.09667 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.785 |
O2 | 0.000 | 0.000 | 1.973 |
O3 | 0.000 | 1.106 | -0.021 |
O4 | 0.000 | -1.106 | -0.021 |
C5 | 0.000 | 0.663 | -1.328 |
C6 | 0.000 | -0.663 | -1.328 |
H7 | 0.000 | 1.400 | -2.105 |
H8 | 0.000 | -1.400 | -2.105 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1875 | 1.3691 | 1.3691 | 2.2150 | 2.2150 | 3.2110 | 3.2110 | O2 | 1.1875 | 2.2804 | 2.2804 | 3.3669 | 3.3669 | 4.3109 | 4.3109 | O3 | 1.3691 | 2.2804 | 2.2126 | 1.3800 | 2.1997 | 2.1037 | 3.2591 | O4 | 1.3691 | 2.2804 | 2.2126 | 2.1997 | 1.3800 | 3.2591 | 2.1037 | C5 | 2.2150 | 3.3669 | 1.3800 | 2.1997 | 1.3262 | 1.0704 | 2.2045 | C6 | 2.2150 | 3.3669 | 2.1997 | 1.3800 | 1.3262 | 2.2045 | 1.0704 | H7 | 3.2110 | 4.3109 | 2.1037 | 3.2591 | 1.0704 | 2.2045 | 2.8003 | H8 | 3.2110 | 4.3109 | 3.2591 | 2.1037 | 2.2045 | 1.0704 | 2.8003 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.363 | C1 | O4 | C6 | 107.363 | |
O2 | C1 | O3 | 126.095 | O2 | C1 | O4 | 126.095 | |
O3 | C1 | O4 | 107.811 | O3 | C5 | C6 | 108.732 | |
O3 | C5 | H7 | 117.750 | O4 | C6 | C5 | 108.732 | |
O4 | C6 | H8 | 117.750 | C5 | C6 | H8 | 133.518 | |
C6 | C5 | H7 | 133.518 |