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 | -269.749063 |
Energy at 298.15K | -269.758868 |
HF Energy | -269.749063 |
Nuclear repulsion energy | 289.627765 |
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 | 3373 | 3057 | 8.95 | |||
2 | A1 | 3255 | 2950 | 15.03 | |||
3 | A1 | 3194 | 2895 | 54.01 | |||
4 | A1 | 1793 | 1625 | 0.43 | |||
5 | A1 | 1628 | 1476 | 0.82 | |||
6 | A1 | 1380 | 1251 | 1.99 | |||
7 | A1 | 1223 | 1108 | 0.23 | |||
8 | A1 | 1010 | 915 | 9.47 | |||
9 | A1 | 959 | 870 | 17.50 | |||
10 | A1 | 842 | 763 | 3.80 | |||
11 | A1 | 829 | 751 | 56.44 | |||
12 | A1 | 458 | 415 | 7.34 | |||
13 | A2 | 3343 | 3030 | 0.00 | |||
14 | A2 | 1431 | 1297 | 0.00 | |||
15 | A2 | 1385 | 1255 | 0.00 | |||
16 | A2 | 1226 | 1111 | 0.00 | |||
17 | A2 | 1062 | 962 | 0.00 | |||
18 | A2 | 974 | 882 | 0.00 | |||
19 | A2 | 774 | 702 | 0.00 | |||
20 | A2 | 486 | 440 | 0.00 | |||
21 | B1 | 3370 | 3055 | 21.41 | |||
22 | B1 | 3244 | 2941 | 45.88 | |||
23 | B1 | 1750 | 1586 | 12.61 | |||
24 | B1 | 1362 | 1235 | 0.16 | |||
25 | B1 | 1181 | 1070 | 0.65 | |||
26 | B1 | 1127 | 1022 | 1.06 | |||
27 | B1 | 977 | 885 | 4.75 | |||
28 | B1 | 756 | 685 | 38.63 | |||
29 | B1 | 551 | 500 | 6.23 | |||
30 | B2 | 3345 | 3032 | 17.65 | |||
31 | B2 | 3251 | 2947 | 86.31 | |||
32 | B2 | 1469 | 1332 | 30.14 | |||
33 | B2 | 1397 | 1266 | 0.04 | |||
34 | B2 | 1299 | 1178 | 0.76 | |||
35 | B2 | 1087 | 985 | 4.86 | |||
36 | B2 | 1019 | 924 | 1.39 | |||
37 | B2 | 959 | 869 | 0.15 | |||
38 | B2 | 863 | 783 | 8.76 | |||
39 | B2 | 598 | 542 | 1.89 |
A | B | C |
---|---|---|
0.14556 | 0.12112 | 0.10756 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.349 |
C2 | 0.000 | 1.103 | 0.261 |
C3 | 0.000 | -1.103 | 0.261 |
C4 | 1.248 | 0.653 | -0.516 |
C5 | 1.248 | -0.653 | -0.516 |
C6 | -1.248 | 0.653 | -0.516 |
C7 | -1.248 | -0.653 | -0.516 |
H8 | -0.889 | 0.000 | 1.965 |
H9 | 0.889 | 0.000 | 1.965 |
H10 | 0.000 | 2.128 | 0.593 |
H11 | 0.000 | -2.128 | 0.593 |
H12 | 1.943 | 1.318 | -0.987 |
H13 | 1.943 | -1.318 | -0.987 |
H14 | -1.943 | 1.318 | -0.987 |
H15 | -1.943 | -1.318 | -0.987 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5492 | 1.5492 | 2.3378 | 2.3378 | 2.3378 | 2.3378 | 1.0818 | 1.0818 | 2.2582 | 2.2582 | 3.3123 | 3.3123 | 3.3123 | 3.3123 | C2 | 1.5492 | 2.2058 | 1.5378 | 2.2908 | 1.5378 | 2.2908 | 2.2160 | 2.2160 | 1.0772 | 3.2477 | 2.3194 | 3.3459 | 2.3194 | 3.3459 | C3 | 1.5492 | 2.2058 | 2.2908 | 1.5378 | 2.2908 | 1.5378 | 2.2160 | 2.2160 | 3.2477 | 1.0772 | 3.3459 | 2.3194 | 3.3459 | 2.3194 | C4 | 2.3378 | 1.5378 | 2.2908 | 1.3069 | 2.4965 | 2.8179 | 3.3397 | 2.5910 | 2.2276 | 3.2441 | 1.0705 | 2.1428 | 3.2935 | 3.7805 | C5 | 2.3378 | 2.2908 | 1.5378 | 1.3069 | 2.8179 | 2.4965 | 3.3397 | 2.5910 | 3.2441 | 2.2276 | 2.1428 | 1.0705 | 3.7805 | 3.2935 | C6 | 2.3378 | 1.5378 | 2.2908 | 2.4965 | 2.8179 | 1.3069 | 2.5910 | 3.3397 | 2.2276 | 3.2441 | 3.2935 | 3.7805 | 1.0705 | 2.1428 | C7 | 2.3378 | 2.2908 | 1.5378 | 2.8179 | 2.4965 | 1.3069 | 2.5910 | 3.3397 | 3.2441 | 2.2276 | 3.7805 | 3.2935 | 2.1428 | 1.0705 | H8 | 1.0818 | 2.2160 | 2.2160 | 3.3397 | 3.3397 | 2.5910 | 2.5910 | 1.7786 | 2.6836 | 2.6836 | 4.2983 | 4.2983 | 3.4005 | 3.4005 | H9 | 1.0818 | 2.2160 | 2.2160 | 2.5910 | 2.5910 | 3.3397 | 3.3397 | 1.7786 | 2.6836 | 2.6836 | 3.4005 | 3.4005 | 4.2983 | 4.2983 | H10 | 2.2582 | 1.0772 | 3.2477 | 2.2276 | 3.2441 | 2.2276 | 3.2441 | 2.6836 | 2.6836 | 4.2556 | 2.6319 | 4.2598 | 2.6319 | 4.2598 | H11 | 2.2582 | 3.2477 | 1.0772 | 3.2441 | 2.2276 | 3.2441 | 2.2276 | 2.6836 | 2.6836 | 4.2556 | 4.2598 | 2.6319 | 4.2598 | 2.6319 | H12 | 3.3123 | 2.3194 | 3.3459 | 1.0705 | 2.1428 | 3.2935 | 3.7805 | 4.2983 | 3.4005 | 2.6319 | 4.2598 | 2.6363 | 3.8858 | 4.6957 | H13 | 3.3123 | 3.3459 | 2.3194 | 2.1428 | 1.0705 | 3.7805 | 3.2935 | 4.2983 | 3.4005 | 4.2598 | 2.6319 | 2.6363 | 4.6957 | 3.8858 | H14 | 3.3123 | 2.3194 | 3.3459 | 3.2935 | 3.7805 | 1.0705 | 2.1428 | 3.4005 | 4.2983 | 2.6319 | 4.2598 | 3.8858 | 4.6957 | 2.6363 | H15 | 3.3123 | 3.3459 | 2.3194 | 3.7805 | 3.2935 | 2.1428 | 1.0705 | 3.4005 | 4.2983 | 4.2598 | 2.6319 | 4.6957 | 3.8858 | 2.6363 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 98.454 | C1 | C2 | C6 | 98.454 | |
C1 | C2 | H10 | 117.460 | C1 | C3 | C5 | 98.454 | |
C1 | C3 | C7 | 98.454 | C1 | C3 | H11 | 117.460 | |
C2 | C1 | C3 | 90.782 | C2 | C1 | H8 | 113.569 | |
C2 | C1 | H9 | 113.569 | C2 | C4 | C5 | 106.994 | |
C2 | C4 | H12 | 124.586 | C2 | C6 | C7 | 106.994 | |
C2 | C6 | H14 | 124.586 | C3 | C1 | H8 | 113.569 | |
C3 | C1 | H9 | 113.569 | C3 | C5 | C4 | 106.994 | |
C3 | C5 | H13 | 124.586 | C3 | C7 | C6 | 106.994 | |
C3 | C7 | H15 | 124.586 | C4 | C2 | C6 | 108.533 | |
C4 | C2 | H10 | 115.705 | C4 | C5 | H13 | 128.381 | |
C5 | C3 | C7 | 108.533 | C5 | C3 | H11 | 115.705 | |
C5 | C4 | H12 | 128.381 | C6 | C2 | H10 | 115.705 | |
C6 | C7 | H15 | 128.381 | C7 | C3 | H11 | 115.705 | |
C7 | C6 | H14 | 128.381 | H8 | C1 | H9 | 110.586 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.148 | |||
2 | C | 0.141 | |||
3 | C | 0.141 | |||
4 | C | -0.207 | |||
5 | C | -0.207 | |||
6 | C | -0.207 | |||
7 | C | -0.207 | |||
8 | H | 0.057 | |||
9 | H | 0.057 | |||
10 | H | 0.099 | |||
11 | H | 0.099 | |||
12 | H | 0.095 | |||
13 | H | 0.095 | |||
14 | H | 0.095 | |||
15 | H | 0.095 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.058 | 0.058 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.973 | 0.000 | 0.000 |
y | 0.000 | 11.351 | 0.000 |
z | 0.000 | 0.000 | 8.859 |
<r2> | 151.417 |
---|---|
(<r2>)1/2 | 12.305 |