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 | -306.691987 |
Energy at 298.15K | -306.698429 |
HF Energy | -305.574511 |
Nuclear repulsion energy | 265.882755 |
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 | 3197 | 3117 | ||||
2 | A1 | 3159 | 3081 | ||||
3 | A1 | 2998 | 2924 | ||||
4 | A1 | 1678 | 1636 | ||||
5 | A1 | 1614 | 1574 | ||||
6 | A1 | 1421 | 1386 | ||||
7 | A1 | 1384 | 1350 | ||||
8 | A1 | 1168 | 1139 | ||||
9 | A1 | 941 | 917 | ||||
10 | A1 | 881 | 859 | ||||
11 | A1 | 763 | 744 | ||||
12 | A1 | 485 | 473 | ||||
13 | A2 | 1189 | 1160 | ||||
14 | A2 | 958 | 934 | ||||
15 | A2 | 726 | 708 | ||||
16 | A2 | 345 | 336 | ||||
17 | B1 | 3029 | 2954 | ||||
18 | B1 | 972 | 948 | ||||
19 | B1 | 926 | 904 | ||||
20 | B1 | 812 | 792 | ||||
21 | B1 | 555 | 542 | ||||
22 | B1 | 288 | 281 | ||||
23 | B1 | 117 | 114 | ||||
24 | B2 | 3196 | 3116 | ||||
25 | B2 | 3159 | 3081 | ||||
26 | B2 | 1628 | 1587 | ||||
27 | B2 | 1410 | 1375 | ||||
28 | B2 | 1365 | 1331 | ||||
29 | B2 | 1261 | 1230 | ||||
30 | B2 | 1119 | 1091 | ||||
31 | B2 | 988 | 964 | ||||
32 | B2 | 560 | 546 | ||||
33 | B2 | 438 | 427 |
A | B | C |
---|---|---|
0.17180 | 0.08693 | 0.05835 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.121 |
C2 | 0.000 | 0.000 | -1.844 |
C3 | 0.000 | 1.267 | 0.338 |
C4 | 0.000 | -1.267 | 0.338 |
C5 | 0.000 | 1.265 | -1.024 |
C6 | 0.000 | -1.265 | -1.024 |
O7 | 0.000 | 0.000 | 2.366 |
H8 | 0.000 | 2.198 | 0.916 |
H9 | 0.000 | -2.198 | 0.916 |
H10 | 0.000 | 2.216 | -1.572 |
H11 | 0.000 | -2.216 | -1.572 |
H12 | 0.880 | 0.000 | -2.520 |
H13 | -0.880 | 0.000 | -2.520 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.9647 | 1.4893 | 1.4893 | 2.4896 | 2.4896 | 1.2454 | 2.2074 | 2.2074 | 3.4876 | 3.4876 | 3.7456 | 3.7456 | C2 | 2.9647 | 2.5230 | 2.5230 | 1.5077 | 1.5077 | 4.2101 | 3.5282 | 3.5282 | 2.2331 | 2.2331 | 1.1095 | 1.1095 | C3 | 1.4893 | 2.5230 | 2.5338 | 1.3615 | 2.8747 | 2.3914 | 1.0959 | 3.5127 | 2.1328 | 3.9726 | 3.2476 | 3.2476 | C4 | 1.4893 | 2.5230 | 2.5338 | 2.8747 | 1.3615 | 2.3914 | 3.5127 | 1.0959 | 3.9726 | 2.1328 | 3.2476 | 3.2476 | C5 | 2.4896 | 1.5077 | 1.3615 | 2.8747 | 2.5299 | 3.6180 | 2.1523 | 3.9690 | 1.0982 | 3.5244 | 2.1479 | 2.1479 | C6 | 2.4896 | 1.5077 | 2.8747 | 1.3615 | 2.5299 | 3.6180 | 3.9690 | 2.1523 | 3.5244 | 1.0982 | 2.1479 | 2.1479 | O7 | 1.2454 | 4.2101 | 2.3914 | 2.3914 | 3.6180 | 3.6180 | 2.6332 | 2.6332 | 4.5189 | 4.5189 | 4.9648 | 4.9648 | H8 | 2.2074 | 3.5282 | 1.0959 | 3.5127 | 2.1523 | 3.9690 | 2.6332 | 4.3958 | 2.4880 | 5.0672 | 4.1727 | 4.1727 | H9 | 2.2074 | 3.5282 | 3.5127 | 1.0959 | 3.9690 | 2.1523 | 2.6332 | 4.3958 | 5.0672 | 2.4880 | 4.1727 | 4.1727 | H10 | 3.4876 | 2.2331 | 2.1328 | 3.9726 | 1.0982 | 3.5244 | 4.5189 | 2.4880 | 5.0672 | 4.4330 | 2.5662 | 2.5662 | H11 | 3.4876 | 2.2331 | 3.9726 | 2.1328 | 3.5244 | 1.0982 | 4.5189 | 5.0672 | 2.4880 | 4.4330 | 2.5662 | 2.5662 | H12 | 3.7456 | 1.1095 | 3.2476 | 3.2476 | 2.1479 | 2.1479 | 4.9648 | 4.1727 | 4.1727 | 2.5662 | 2.5662 | 1.7592 | H13 | 3.7456 | 1.1095 | 3.2476 | 3.2476 | 2.1479 | 2.1479 | 4.9648 | 4.1727 | 4.1727 | 2.5662 | 2.5662 | 1.7592 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C5 | 121.632 | C1 | C3 | H8 | 116.449 | |
C1 | C4 | C6 | 121.632 | C1 | C4 | H9 | 116.449 | |
C2 | C5 | C3 | 123.046 | C2 | C5 | H10 | 117.082 | |
C2 | C6 | C4 | 123.046 | C2 | C6 | H11 | 117.082 | |
C3 | C1 | C4 | 116.573 | C3 | C1 | O7 | 121.714 | |
C3 | C5 | H10 | 119.872 | C4 | C1 | O7 | 121.714 | |
C4 | C6 | H11 | 119.872 | C5 | C2 | C6 | 114.070 | |
C5 | C2 | H12 | 109.367 | C5 | C2 | H13 | 109.367 | |
C5 | C3 | H8 | 121.919 | C6 | C2 | H12 | 109.367 | |
C6 | C2 | H13 | 109.367 | C6 | C4 | H9 | 121.919 | |
H12 | C2 | H13 | 104.902 |