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 | -304.555145 |
Energy at 298.15K | -304.561661 |
HF Energy | -303.820304 |
Nuclear repulsion energy | 264.603564 |
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 | 3167 | 3100 | ||||
2 | A1 | 3128 | 3062 | ||||
3 | A1 | 3001 | 2937 | ||||
4 | A1 | 1668 | 1633 | ||||
5 | A1 | 1572 | 1539 | ||||
6 | A1 | 1529 | 1496 | ||||
7 | A1 | 1428 | 1398 | ||||
8 | A1 | 1233 | 1207 | ||||
9 | A1 | 964 | 943 | ||||
10 | A1 | 840 | 822 | ||||
11 | A1 | 722 | 707 | ||||
12 | A1 | 504 | 493 | ||||
13 | A2 | 1260 | 1234 | ||||
14 | A2 | 1005 | 984 | ||||
15 | A2 | 754 | 738 | ||||
16 | A2 | 359 | 352 | ||||
17 | B1 | 3022 | 2958 | ||||
18 | B1 | 1019 | 998 | ||||
19 | B1 | 981 | 960 | ||||
20 | B1 | 850 | 832 | ||||
21 | B1 | 582 | 570 | ||||
22 | B1 | 297 | 291 | ||||
23 | B1 | 118 | 115 | ||||
24 | B2 | 3164 | 3097 | ||||
25 | B2 | 3126 | 3060 | ||||
26 | B2 | 1624 | 1589 | ||||
27 | B2 | 1417 | 1387 | ||||
28 | B2 | 1369 | 1340 | ||||
29 | B2 | 1268 | 1241 | ||||
30 | B2 | 1145 | 1121 | ||||
31 | B2 | 962 | 941 | ||||
32 | B2 | 573 | 561 | ||||
33 | B2 | 428 | 419 |
A | B | C |
---|---|---|
0.17123 | 0.08540 | 0.05759 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.132 |
C2 | 0.000 | 0.000 | -1.865 |
C3 | 0.000 | 1.265 | 0.328 |
C4 | 0.000 | -1.265 | 0.328 |
C5 | 0.000 | 1.272 | -1.025 |
C6 | 0.000 | -1.272 | -1.025 |
O7 | 0.000 | 0.000 | 2.396 |
H8 | 0.000 | 2.192 | 0.902 |
H9 | 0.000 | -2.192 | 0.902 |
H10 | 0.000 | 2.217 | -1.573 |
H11 | 0.000 | -2.217 | -1.573 |
H12 | 0.884 | 0.000 | -2.528 |
H13 | -0.884 | 0.000 | -2.528 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.9971 | 1.4993 | 1.4993 | 2.5039 | 2.5039 | 1.2643 | 2.2038 | 2.2038 | 3.4976 | 3.4976 | 3.7653 | 3.7653 | C2 | 2.9971 | 2.5318 | 2.5318 | 1.5250 | 1.5250 | 4.2614 | 3.5302 | 3.5302 | 2.2362 | 2.2362 | 1.1051 | 1.1051 | C3 | 1.4993 | 2.5318 | 2.5308 | 1.3523 | 2.8756 | 2.4249 | 1.0901 | 3.5046 | 2.1258 | 3.9675 | 3.2463 | 3.2463 | C4 | 1.4993 | 2.5318 | 2.5308 | 2.8756 | 1.3523 | 2.4249 | 3.5046 | 1.0901 | 3.9675 | 2.1258 | 3.2463 | 3.2463 | C5 | 2.5039 | 1.5250 | 1.3523 | 2.8756 | 2.5448 | 3.6498 | 2.1349 | 3.9640 | 1.0924 | 3.5323 | 2.1590 | 2.1590 | C6 | 2.5039 | 1.5250 | 2.8756 | 1.3523 | 2.5448 | 3.6498 | 3.9640 | 2.1349 | 3.5323 | 1.0924 | 2.1590 | 2.1590 | O7 | 1.2643 | 4.2614 | 2.4249 | 2.4249 | 3.6498 | 3.6498 | 2.6526 | 2.6526 | 4.5466 | 4.5466 | 5.0031 | 5.0031 | H8 | 2.2038 | 3.5302 | 1.0901 | 3.5046 | 2.1349 | 3.9640 | 2.6526 | 4.3836 | 2.4756 | 5.0562 | 4.1656 | 4.1656 | H9 | 2.2038 | 3.5302 | 3.5046 | 1.0901 | 3.9640 | 2.1349 | 2.6526 | 4.3836 | 5.0562 | 2.4756 | 4.1656 | 4.1656 | H10 | 3.4976 | 2.2362 | 2.1258 | 3.9675 | 1.0924 | 3.5323 | 4.5466 | 2.4756 | 5.0562 | 4.4340 | 2.5707 | 2.5707 | H11 | 3.4976 | 2.2362 | 3.9675 | 2.1258 | 3.5323 | 1.0924 | 4.5466 | 5.0562 | 2.4756 | 4.4340 | 2.5707 | 2.5707 | H12 | 3.7653 | 1.1051 | 3.2463 | 3.2463 | 2.1590 | 2.1590 | 5.0031 | 4.1656 | 4.1656 | 2.5707 | 2.5707 | 1.7683 | H13 | 3.7653 | 1.1051 | 3.2463 | 3.2463 | 2.1590 | 2.1590 | 5.0031 | 4.1656 | 4.1656 | 2.5707 | 2.5707 | 1.7683 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C5 | 122.735 | C1 | C3 | H8 | 115.756 | |
C1 | C4 | C6 | 122.735 | C1 | C4 | H9 | 115.756 | |
C2 | C5 | C3 | 123.154 | C2 | C5 | H10 | 116.400 | |
C2 | C6 | C4 | 123.154 | C2 | C6 | H11 | 116.400 | |
C3 | C1 | C4 | 115.123 | C3 | C1 | O7 | 122.438 | |
C3 | C5 | H10 | 120.446 | C4 | C1 | O7 | 122.438 | |
C4 | C6 | H11 | 120.446 | C5 | C2 | C6 | 113.098 | |
C5 | C2 | H12 | 109.308 | C5 | C2 | H13 | 109.308 | |
C5 | C3 | H8 | 121.508 | C6 | C2 | H12 | 109.308 | |
C6 | C2 | H13 | 109.308 | C6 | C4 | H9 | 121.508 | |
H12 | C2 | H13 | 106.282 |