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 | -191.465388 |
Energy at 298.15K | -191.469540 |
HF Energy | -190.772380 |
Nuclear repulsion energy | 108.561666 |
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 | 3172 | 3009 | 0.71 | |||
2 | A1 | 1935 | 1835 | 228.02 | |||
3 | A1 | 1455 | 1380 | 4.25 | |||
4 | A1 | 1071 | 1016 | 6.51 | |||
5 | A1 | 1035 | 982 | 27.17 | |||
6 | A1 | 743 | 705 | 2.70 | |||
7 | A2 | 3266 | 3098 | 0.00 | |||
8 | A2 | 1183 | 1123 | 0.00 | |||
9 | A2 | 641 | 608 | 0.00 | |||
10 | B1 | 3278 | 3109 | 1.74 | |||
11 | B1 | 1118 | 1061 | 0.02 | |||
12 | B1 | 722 | 685 | 0.82 | |||
13 | B1 | 319 | 303 | 3.05 | |||
14 | B2 | 3171 | 3008 | 1.26 | |||
15 | B2 | 1434 | 1360 | 6.16 | |||
16 | B2 | 1085 | 1030 | 18.82 | |||
17 | B2 | 966 | 916 | 115.07 | |||
18 | B2 | 519 | 492 | 1.12 |
A | B | C |
---|---|---|
0.67806 | 0.24693 | 0.19523 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.385 |
O2 | 0.000 | 0.000 | 1.586 |
C3 | 0.000 | 0.787 | -0.861 |
C4 | 0.000 | -0.787 | -0.861 |
H5 | 0.917 | 1.281 | -1.166 |
H6 | -0.917 | 1.281 | -1.166 |
H7 | -0.917 | -1.281 | -1.166 |
H8 | 0.917 | -1.281 | -1.166 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2012 | 1.4731 | 1.4731 | 2.2103 | 2.2103 | 2.2103 | 2.2103 | O2 | 1.2012 | 2.5699 | 2.5699 | 3.1707 | 3.1707 | 3.1707 | 3.1707 | C3 | 1.4731 | 2.5699 | 1.5737 | 1.0854 | 1.0854 | 2.2822 | 2.2822 | C4 | 1.4731 | 2.5699 | 1.5737 | 2.2822 | 2.2822 | 1.0854 | 1.0854 | H5 | 2.2103 | 3.1707 | 1.0854 | 2.2822 | 1.8344 | 3.1503 | 2.5611 | H6 | 2.2103 | 3.1707 | 1.0854 | 2.2822 | 1.8344 | 2.5611 | 3.1503 | H7 | 2.2103 | 3.1707 | 2.2822 | 1.0854 | 3.1503 | 2.5611 | 1.8344 | H8 | 2.2103 | 3.1707 | 2.2822 | 1.0854 | 2.5611 | 3.1503 | 1.8344 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C4 | 57.713 | C1 | C3 | H5 | 118.733 | |
C1 | C3 | H6 | 118.733 | C1 | C4 | C3 | 57.713 | |
C1 | C4 | H7 | 118.733 | C1 | C4 | H8 | 118.733 | |
O2 | C1 | C3 | 147.713 | O2 | C1 | C4 | 147.713 | |
C3 | C1 | C4 | 64.574 | C3 | C4 | H7 | 117.052 | |
C3 | C4 | H8 | 117.052 | C4 | C3 | H5 | 117.052 | |
C4 | C3 | H6 | 117.052 | H5 | C3 | H6 | 115.345 | |
H7 | C4 | H8 | 115.345 |