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 | -230.554245 |
Energy at 298.15K | -230.561244 |
HF Energy | -229.801587 |
Nuclear repulsion energy | 173.855700 |
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' | 3313 | 3112 | 6.31 | |||
2 | A' | 3146 | 2955 | 56.23 | |||
3 | A' | 3091 | 2904 | 15.45 | |||
4 | A' | 1692 | 1589 | 0.07 | |||
5 | A' | 1575 | 1479 | 1.11 | |||
6 | A' | 1422 | 1336 | 6.66 | |||
7 | A' | 1191 | 1118 | 2.96 | |||
8 | A' | 1140 | 1070 | 1.15 | |||
9 | A' | 1053 | 989 | 21.93 | |||
10 | A' | 1020 | 958 | 8.70 | |||
11 | A' | 917 | 862 | 23.87 | |||
12 | A' | 753 | 707 | 7.07 | |||
13 | A' | 675 | 634 | 45.92 | |||
14 | A' | 23 | 21 | 12.45 | |||
15 | A" | 3290 | 3090 | 2.01 | |||
16 | A" | 3144 | 2953 | 9.78 | |||
17 | A" | 3090 | 2902 | 110.55 | |||
18 | A" | 1566 | 1471 | 2.04 | |||
19 | A" | 1406 | 1320 | 2.86 | |||
20 | A" | 1358 | 1275 | 0.02 | |||
21 | A" | 1240 | 1165 | 0.44 | |||
22 | A" | 1139 | 1070 | 98.76 | |||
23 | A" | 1083 | 1017 | 0.43 | |||
24 | A" | 953 | 896 | 0.23 | |||
25 | A" | 932 | 876 | 0.02 | |||
26 | A" | 811 | 762 | 1.91 | |||
27 | A" | 375 | 352 | 0.02 |
A | B | C |
---|---|---|
0.26590 | 0.26383 | 0.13947 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.067 | -1.188 | 0.000 |
C2 | -0.013 | -0.368 | 1.178 |
C3 | -0.013 | 1.042 | 0.669 |
C4 | -0.013 | 1.042 | -0.669 |
C5 | -0.013 | -0.368 | -1.178 |
H6 | 0.843 | -0.590 | 1.818 |
H7 | -0.928 | -0.609 | 1.730 |
H8 | -0.928 | -0.609 | -1.730 |
H9 | 0.843 | -0.590 | -1.818 |
H10 | -0.023 | 1.910 | 1.311 |
H11 | -0.023 | 1.910 | -1.311 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4374 | 2.3294 | 2.3294 | 1.4374 | 2.0652 | 2.0778 | 2.0778 | 2.0652 | 3.3651 | 3.3651 | C2 | 1.4374 | 1.4989 | 2.3232 | 2.3556 | 1.0920 | 1.0947 | 3.0574 | 3.1238 | 2.2817 | 3.3739 | C3 | 2.3294 | 1.4989 | 1.3376 | 2.3232 | 2.1718 | 2.1647 | 3.0518 | 3.0953 | 1.0798 | 2.1619 | C4 | 2.3294 | 2.3232 | 1.3376 | 1.4989 | 3.0953 | 3.0518 | 2.1647 | 2.1718 | 2.1619 | 1.0798 | C5 | 1.4374 | 2.3556 | 2.3232 | 1.4989 | 3.1238 | 3.0574 | 1.0947 | 1.0920 | 3.3739 | 2.2817 | H6 | 2.0652 | 1.0920 | 2.1718 | 3.0953 | 3.1238 | 1.7726 | 3.9652 | 3.6364 | 2.6935 | 4.0977 | H7 | 2.0778 | 1.0947 | 2.1647 | 3.0518 | 3.0574 | 1.7726 | 3.4595 | 3.9652 | 2.7086 | 4.0508 | H8 | 2.0778 | 3.0574 | 3.0518 | 2.1647 | 1.0947 | 3.9652 | 3.4595 | 1.7726 | 4.0508 | 2.7086 | H9 | 2.0652 | 3.1238 | 3.0953 | 2.1718 | 1.0920 | 3.6364 | 3.9652 | 1.7726 | 4.0977 | 2.6935 | H10 | 3.3651 | 2.2817 | 1.0798 | 2.1619 | 3.3739 | 2.6935 | 2.7086 | 4.0508 | 4.0977 | 2.6224 | H11 | 3.3651 | 3.3739 | 2.1619 | 1.0798 | 2.2817 | 4.0977 | 4.0508 | 2.7086 | 2.6935 | 2.6224 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 104.973 | O1 | C2 | H6 | 108.697 | |
O1 | C2 | H7 | 109.544 | O1 | C5 | C4 | 104.973 | |
O1 | C5 | H8 | 109.544 | O1 | C5 | H9 | 108.697 | |
C2 | O1 | C5 | 110.043 | C2 | C3 | C4 | 109.852 | |
C2 | C3 | H10 | 123.639 | C3 | C2 | H6 | 112.972 | |
C3 | C2 | H7 | 112.222 | C3 | C4 | C5 | 109.852 | |
C3 | C4 | H11 | 126.506 | C4 | C3 | H10 | 126.506 | |
C4 | C5 | H8 | 112.222 | C4 | C5 | H9 | 112.972 | |
C5 | C4 | H11 | 123.639 | H6 | C2 | H7 | 108.319 | |
H8 | C5 | H9 | 108.319 |