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 | -304.473936 |
Energy at 298.15K | -304.480555 |
HF Energy | -303.822687 |
Nuclear repulsion energy | 265.689844 |
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 | 3218 | 3072 | 0.15 | |||
2 | A1 | 3182 | 3038 | 5.49 | |||
3 | A1 | 3054 | 2915 | 4.50 | |||
4 | A1 | 1690 | 1613 | 24.37 | |||
5 | A1 | 1608 | 1535 | 29.86 | |||
6 | A1 | 1547 | 1477 | 9.93 | |||
7 | A1 | 1451 | 1385 | 1.56 | |||
8 | A1 | 1254 | 1197 | 3.26 | |||
9 | A1 | 979 | 934 | 2.35 | |||
10 | A1 | 860 | 821 | 5.35 | |||
11 | A1 | 744 | 710 | 2.46 | |||
12 | A1 | 514 | 490 | 0.92 | |||
13 | A2 | 1274 | 1216 | 0.00 | |||
14 | A2 | 1024 | 977 | 0.00 | |||
15 | A2 | 767 | 732 | 0.00 | |||
16 | A2 | 369 | 352 | 0.00 | |||
17 | B1 | 3078 | 2938 | 6.56 | |||
18 | B1 | 1036 | 989 | 2.55 | |||
19 | B1 | 999 | 953 | 15.21 | |||
20 | B1 | 869 | 829 | 51.86 | |||
21 | B1 | 592 | 565 | 33.81 | |||
22 | B1 | 305 | 291 | 1.55 | |||
23 | B1 | 118 | 112 | 0.45 | |||
24 | B2 | 3215 | 3069 | 19.86 | |||
25 | B2 | 3181 | 3036 | 11.08 | |||
26 | B2 | 1645 | 1570 | 3.67 | |||
27 | B2 | 1439 | 1374 | 11.43 | |||
28 | B2 | 1385 | 1322 | 5.41 | |||
29 | B2 | 1291 | 1232 | 23.28 | |||
30 | B2 | 1169 | 1116 | 29.05 | |||
31 | B2 | 982 | 937 | 10.64 | |||
32 | B2 | 586 | 559 | 2.02 | |||
33 | B2 | 438 | 418 | 10.43 |
A | B | C |
---|---|---|
0.17279 | 0.08609 | 0.05808 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.126 |
C2 | 0.000 | 0.000 | -1.857 |
C3 | 0.000 | 1.259 | 0.327 |
C4 | 0.000 | -1.259 | 0.327 |
C5 | 0.000 | 1.267 | -1.022 |
C6 | 0.000 | -1.267 | -1.022 |
O7 | 0.000 | 0.000 | 2.387 |
H8 | 0.000 | 2.184 | 0.897 |
H9 | 0.000 | -2.184 | 0.897 |
H10 | 0.000 | 2.209 | -1.566 |
H11 | 0.000 | -2.209 | -1.566 |
H12 | 0.880 | 0.000 | -2.519 |
H13 | -0.880 | 0.000 | -2.519 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.9832 | 1.4909 | 1.4909 | 2.4932 | 2.4932 | 1.2607 | 2.1961 | 2.1961 | 3.4822 | 3.4822 | 3.7498 | 3.7498 | C2 | 2.9832 | 2.5214 | 2.5214 | 1.5175 | 1.5175 | 4.2440 | 3.5150 | 3.5150 | 2.2284 | 2.2284 | 1.1014 | 1.1014 | C3 | 1.4909 | 2.5214 | 2.5179 | 1.3488 | 2.8632 | 2.4137 | 1.0864 | 3.4898 | 2.1181 | 3.9512 | 3.2344 | 3.2344 | C4 | 1.4909 | 2.5214 | 2.5179 | 2.8632 | 1.3488 | 2.4137 | 3.4898 | 1.0864 | 3.9512 | 2.1181 | 3.2344 | 3.2344 | C5 | 2.4932 | 1.5175 | 1.3488 | 2.8632 | 2.5333 | 3.6360 | 2.1265 | 3.9481 | 1.0884 | 3.5183 | 2.1499 | 2.1499 | C6 | 2.4932 | 1.5175 | 2.8632 | 1.3488 | 2.5333 | 3.6360 | 3.9481 | 2.1265 | 3.5183 | 1.0884 | 2.1499 | 2.1499 | O7 | 1.2607 | 4.2440 | 2.4137 | 2.4137 | 3.6360 | 3.6360 | 2.6438 | 2.6438 | 4.5279 | 4.5279 | 4.9840 | 4.9840 | H8 | 2.1961 | 3.5150 | 1.0864 | 3.4898 | 2.1265 | 3.9481 | 2.6438 | 4.3681 | 2.4627 | 5.0364 | 4.1489 | 4.1489 | H9 | 2.1961 | 3.5150 | 3.4898 | 1.0864 | 3.9481 | 2.1265 | 2.6438 | 4.3681 | 5.0364 | 2.4627 | 4.1489 | 4.1489 | H10 | 3.4822 | 2.2284 | 2.1181 | 3.9512 | 1.0884 | 3.5183 | 4.5279 | 2.4627 | 5.0364 | 4.4185 | 2.5622 | 2.5622 | H11 | 3.4822 | 2.2284 | 3.9512 | 2.1181 | 3.5183 | 1.0884 | 4.5279 | 5.0364 | 2.4627 | 4.4185 | 2.5622 | 2.5622 | H12 | 3.7498 | 1.1014 | 3.2344 | 3.2344 | 2.1499 | 2.1499 | 4.9840 | 4.1489 | 4.1489 | 2.5622 | 2.5622 | 1.7609 | H13 | 3.7498 | 1.1014 | 3.2344 | 3.2344 | 2.1499 | 2.1499 | 4.9840 | 4.1489 | 4.1489 | 2.5622 | 2.5622 | 1.7609 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C5 | 122.719 | C1 | C3 | H8 | 115.988 | |
C1 | C4 | C6 | 122.719 | C1 | C4 | H9 | 115.988 | |
C2 | C5 | C3 | 123.089 | C2 | C5 | H10 | 116.585 | |
C2 | C6 | C4 | 123.089 | C2 | C6 | H11 | 116.585 | |
C3 | C1 | C4 | 115.217 | C3 | C1 | O7 | 122.391 | |
C3 | C5 | H10 | 120.326 | C4 | C1 | O7 | 122.391 | |
C4 | C6 | H11 | 120.326 | C5 | C2 | C6 | 113.166 | |
C5 | C2 | H12 | 109.322 | C5 | C2 | H13 | 109.322 | |
C5 | C3 | H8 | 121.293 | C6 | C2 | H12 | 109.322 | |
C6 | C2 | H13 | 109.322 | C6 | C4 | H9 | 121.293 | |
H12 | C2 | H13 | 106.146 |