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 | 2B1 |
hartrees | |
---|---|
Energy at 0K | -305.869645 |
Energy at 298.15K | -305.875070 |
HF Energy | -304.973039 |
Nuclear repulsion energy | 261.047470 |
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 | 3255 | 3081 | 0.48 | |||
2 | A1 | 3242 | 3069 | 13.14 | |||
3 | A1 | 3220 | 3048 | 0.02 | |||
4 | A1 | 1666 | 1577 | 67.12 | |||
5 | A1 | 1500 | 1420 | 6.49 | |||
6 | A1 | 1482 | 1403 | 20.03 | |||
7 | A1 | 1196 | 1132 | 8.42 | |||
8 | A1 | 1045 | 990 | 0.00 | |||
9 | A1 | 991 | 938 | 0.03 | |||
10 | A1 | 808 | 765 | 9.09 | |||
11 | A1 | 540 | 512 | 2.06 | |||
12 | A2 | 997 | 944 | 0.00 | |||
13 | A2 | 832 | 788 | 0.00 | |||
14 | A2 | 391 | 370 | 0.00 | |||
15 | B1 | 975 | 923 | 4.18 | |||
16 | B1 | 925 | 875 | 15.30 | |||
17 | B1 | 781 | 739 | 65.75 | |||
18 | B1 | 644 | 609 | 17.04 | |||
19 | B1 | 473 | 448 | 0.10 | |||
20 | B1 | 188 | 178 | 3.69 | |||
21 | B2 | 3253 | 3079 | 6.34 | |||
22 | B2 | 3227 | 3054 | 9.51 | |||
23 | B2 | 1628 | 1541 | 12.84 | |||
24 | B2 | 1489 | 1409 | 0.03 | |||
25 | B2 | 1343 | 1272 | 0.01 | |||
26 | B2 | 1296 | 1227 | 17.86 | |||
27 | B2 | 1167 | 1105 | 5.69 | |||
28 | B2 | 1135 | 1075 | 9.57 | |||
29 | B2 | 608 | 576 | 0.67 | |||
30 | B2 | 462 | 437 | 8.41 |
A | B | C |
---|---|---|
0.18370 | 0.09405 | 0.06220 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.050 |
C2 | 0.000 | 1.242 | 0.286 |
C3 | 0.000 | -1.242 | 0.286 |
C4 | 0.000 | 1.224 | -1.078 |
C5 | 0.000 | -1.224 | -1.078 |
C6 | 0.000 | 0.000 | -1.774 |
O7 | 0.000 | 0.000 | 2.284 |
H8 | 0.000 | 2.167 | 0.856 |
H9 | 0.000 | -2.167 | 0.856 |
H10 | 0.000 | 2.156 | -1.639 |
H11 | 0.000 | -2.156 | -1.639 |
H12 | 0.000 | 0.000 | -2.862 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4583 | 1.4583 | 2.4546 | 2.4546 | 2.8244 | 1.2341 | 2.1753 | 2.1753 | 3.4465 | 3.4465 | 3.9118 | C2 | 1.4583 | 2.4835 | 1.3634 | 2.8171 | 2.4051 | 2.3531 | 1.0869 | 3.4559 | 2.1305 | 3.9047 | 3.3833 | C3 | 1.4583 | 2.4835 | 2.8171 | 1.3634 | 2.4051 | 2.3531 | 3.4559 | 1.0869 | 3.9047 | 2.1305 | 3.3833 | C4 | 2.4546 | 1.3634 | 2.8171 | 2.4471 | 1.4079 | 3.5777 | 2.1518 | 3.9031 | 1.0880 | 3.4255 | 2.1632 | C5 | 2.4546 | 2.8171 | 1.3634 | 2.4471 | 1.4079 | 3.5777 | 3.9031 | 2.1518 | 3.4255 | 1.0880 | 2.1632 | C6 | 2.8244 | 2.4051 | 2.4051 | 1.4079 | 1.4079 | 4.0585 | 3.4080 | 3.4080 | 2.1599 | 2.1599 | 1.0874 | O7 | 1.2341 | 2.3531 | 2.3531 | 3.5777 | 3.5777 | 4.0585 | 2.5948 | 2.5948 | 4.4765 | 4.4765 | 5.1459 | H8 | 2.1753 | 1.0869 | 3.4559 | 2.1518 | 3.9031 | 3.4080 | 2.5948 | 4.3333 | 2.4955 | 4.9909 | 4.3033 | H9 | 2.1753 | 3.4559 | 1.0869 | 3.9031 | 2.1518 | 3.4080 | 2.5948 | 4.3333 | 4.9909 | 2.4955 | 4.3033 | H10 | 3.4465 | 2.1305 | 3.9047 | 1.0880 | 3.4255 | 2.1599 | 4.4765 | 2.4955 | 4.9909 | 4.3113 | 2.4782 | H11 | 3.4465 | 3.9047 | 2.1305 | 3.4255 | 1.0880 | 2.1599 | 4.4765 | 4.9909 | 2.4955 | 4.3113 | 2.4782 | H12 | 3.9118 | 3.3833 | 3.3833 | 2.1632 | 2.1632 | 1.0874 | 5.1459 | 4.3033 | 4.3033 | 2.4782 | 2.4782 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 120.857 | C1 | C2 | H8 | 116.693 | |
C1 | C3 | C5 | 120.857 | C1 | C3 | H9 | 116.693 | |
C2 | C1 | C3 | 116.756 | C2 | C1 | O7 | 121.622 | |
C2 | C4 | C6 | 120.415 | C2 | C4 | H10 | 120.293 | |
C3 | C1 | O7 | 121.622 | C3 | C5 | C6 | 120.415 | |
C3 | C5 | H11 | 120.293 | C4 | C2 | H8 | 122.449 | |
C4 | C6 | C5 | 120.698 | C4 | C6 | H12 | 119.651 | |
C5 | C3 | H9 | 122.449 | C5 | C6 | H12 | 119.651 | |
C6 | C4 | H10 | 119.291 | C6 | C5 | H11 | 119.291 |