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 | no | C2V | 2A2 |
hartrees | |
---|---|
Energy at 0K | -270.198518 |
Energy at 298.15K | |
HF Energy | -269.155650 |
Nuclear repulsion energy | 259.968647 |
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 | 3251 | 3084 | 10.26 | |||
2 | A1 | 3226 | 3060 | 19.25 | |||
3 | A1 | 3199 | 3034 | 1.92 | |||
4 | A1 | 3194 | 3030 | 7.97 | |||
5 | A1 | 1807 | 1715 | 70.13 | |||
6 | A1 | 1585 | 1503 | 16.03 | |||
7 | A1 | 1494 | 1417 | 6.45 | |||
8 | A1 | 1306 | 1239 | 3.47 | |||
9 | A1 | 1211 | 1149 | 3.27 | |||
10 | A1 | 1050 | 996 | 7.04 | |||
11 | A1 | 930 | 882 | 1.26 | |||
12 | A1 | 849 | 805 | 0.77 | |||
13 | A1 | 455 | 432 | 0.42 | |||
14 | A2 | 1062 | 1008 | 0.00 | |||
15 | A2 | 923 | 875 | 0.00 | |||
16 | A2 | 735 | 697 | 0.00 | |||
17 | A2 | 599 | 568 | 0.00 | |||
18 | A2 | 120 | 114 | 0.00 | |||
19 | B1 | 1096 | 1040 | 0.52 | |||
20 | B1 | 1033 | 980 | 1.60 | |||
21 | B1 | 794 | 754 | 13.01 | |||
22 | B1 | 669 | 634 | 70.70 | |||
23 | B1 | 455 | 432 | 50.19 | |||
24 | B1 | 307 | 291 | 1.45 | |||
25 | B2 | 3244 | 3078 | 18.34 | |||
26 | B2 | 3213 | 3048 | 34.65 | |||
27 | B2 | 3189 | 3025 | 0.91 | |||
28 | B2 | 1854 | 1759 | 31.63 | |||
29 | B2 | 1495 | 1418 | 11.04 | |||
30 | B2 | 1422 | 1349 | 0.02 | |||
31 | B2 | 1313 | 1246 | 0.19 | |||
32 | B2 | 1297 | 1230 | 0.83 | |||
33 | B2 | 983 | 933 | 4.14 | |||
34 | B2 | 902 | 855 | 3.05 | |||
35 | B2 | 420 | 398 | 0.63 | |||
36 | B2 | 3022i | 2867i | 568.87 |
A | B | C |
---|---|---|
0.12728 | 0.12497 | 0.06306 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.601 |
C2 | 0.000 | 1.251 | 1.027 |
C3 | 0.000 | -1.251 | 1.027 |
C4 | 0.000 | 1.547 | -0.390 |
C5 | 0.000 | -1.547 | -0.390 |
C6 | 0.000 | 0.708 | -1.436 |
C7 | 0.000 | -0.708 | -1.436 |
H8 | 0.000 | 0.000 | 2.690 |
H9 | 0.000 | 2.104 | 1.695 |
H10 | 0.000 | -2.104 | 1.695 |
H11 | 0.000 | 2.609 | -0.630 |
H12 | 0.000 | -2.609 | -0.630 |
H13 | 0.000 | 1.175 | -2.418 |
H14 | 0.000 | -1.175 | -2.418 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3759 | 1.3759 | 2.5217 | 2.5217 | 3.1184 | 3.1184 | 1.0892 | 2.1061 | 2.1061 | 3.4325 | 3.4325 | 4.1869 | 4.1869 | C2 | 1.3759 | 2.5012 | 1.4482 | 3.1365 | 2.5224 | 3.1469 | 2.0807 | 1.0838 | 3.4205 | 2.1425 | 4.2001 | 3.4456 | 4.2133 | C3 | 1.3759 | 2.5012 | 3.1365 | 1.4482 | 3.1469 | 2.5224 | 2.0807 | 3.4205 | 1.0838 | 4.2001 | 2.1425 | 4.2133 | 3.4456 | C4 | 2.5217 | 1.4482 | 3.1365 | 3.0948 | 1.3412 | 2.4858 | 3.4472 | 2.1584 | 4.2050 | 1.0881 | 4.1631 | 2.0611 | 3.3947 | C5 | 2.5217 | 3.1365 | 1.4482 | 3.0948 | 2.4858 | 1.3412 | 3.4472 | 4.2050 | 2.1584 | 4.1631 | 1.0881 | 3.3947 | 2.0611 | C6 | 3.1184 | 2.5224 | 3.1469 | 1.3412 | 2.4858 | 1.4155 | 4.1864 | 3.4285 | 4.2084 | 2.0651 | 3.4132 | 1.0872 | 2.1236 | C7 | 3.1184 | 3.1469 | 2.5224 | 2.4858 | 1.3412 | 1.4155 | 4.1864 | 4.2084 | 3.4285 | 3.4132 | 2.0651 | 2.1236 | 1.0872 | H8 | 1.0892 | 2.0807 | 2.0807 | 3.4472 | 3.4472 | 4.1864 | 4.1864 | 2.3274 | 2.3274 | 4.2222 | 4.2222 | 5.2412 | 5.2412 | H9 | 2.1061 | 1.0838 | 3.4205 | 2.1584 | 4.2050 | 3.4285 | 4.2084 | 2.3274 | 4.2081 | 2.3791 | 5.2551 | 4.2162 | 5.2602 | H10 | 2.1061 | 3.4205 | 1.0838 | 4.2050 | 2.1584 | 4.2084 | 3.4285 | 2.3274 | 4.2081 | 5.2551 | 2.3791 | 5.2602 | 4.2162 | H11 | 3.4325 | 2.1425 | 4.2001 | 1.0881 | 4.1631 | 2.0651 | 3.4132 | 4.2222 | 2.3791 | 5.2551 | 5.2177 | 2.2915 | 4.1854 | H12 | 3.4325 | 4.2001 | 2.1425 | 4.1631 | 1.0881 | 3.4132 | 2.0651 | 4.2222 | 5.2551 | 2.3791 | 5.2177 | 4.1854 | 2.2915 | H13 | 4.1869 | 3.4456 | 4.2133 | 2.0611 | 3.3947 | 1.0872 | 2.1236 | 5.2412 | 4.2162 | 5.2602 | 2.2915 | 4.1854 | 2.3510 | H14 | 4.1869 | 4.2133 | 3.4456 | 3.3947 | 2.0611 | 2.1236 | 1.0872 | 5.2412 | 5.2602 | 4.2162 | 4.1854 | 2.2915 | 2.3510 |