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 | -195.197190 |
Energy at 298.15K | -195.208325 |
Nuclear repulsion energy | 185.425811 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3260 | 2962 | 15.20 | |||
2 | A | 3214 | 2920 | 51.43 | |||
3 | A | 3148 | 2860 | 53.42 | |||
4 | A | 1647 | 1496 | 0.97 | |||
5 | A | 1623 | 1474 | 5.77 | |||
6 | A | 1548 | 1407 | 0.00 | |||
7 | A | 1458 | 1325 | 1.87 | |||
8 | A | 1171 | 1064 | 1.26 | |||
9 | A | 1149 | 1044 | 3.84 | |||
10 | A | 1009 | 917 | 15.65 | |||
11 | A | 725 | 659 | 2.42 | |||
12 | A | 375 | 341 | 0.07 | |||
13 | A | 3323 | 3019 | 0.00 | |||
14 | A | 3190 | 2899 | 0.00 | |||
15 | A | 1599 | 1453 | 0.00 | |||
16 | A | 1285 | 1168 | 0.00 | |||
17 | A | 1154 | 1048 | 0.00 | |||
18 | A | 973 | 884 | 0.00 | |||
19 | A | 355 | 323 | 0.00 | |||
20 | A | 230 | 209 | 0.00 | |||
21 | A | 3251 | 2954 | 34.66 | |||
22 | A | 3196 | 2904 | 90.19 | |||
23 | A | 1618 | 1470 | 5.53 | |||
24 | A | 1591 | 1446 | 4.33 | |||
25 | A | 1258 | 1143 | 4.55 | |||
26 | A | 1195 | 1086 | 0.10 | |||
27 | A | 919 | 835 | 10.96 | |||
28 | A | 426 | 387 | 0.91 | |||
29 | A | 263 | 239 | 0.00 | |||
30 | A | 3339 | 3034 | 39.51 | |||
31 | A | 3211 | 2917 | 28.11 | |||
32 | A | 3141 | 2854 | 36.88 | |||
33 | A | 1610 | 1463 | 3.94 | |||
34 | A | 1538 | 1398 | 5.55 | |||
35 | A | 1420 | 1290 | 1.05 | |||
36 | A | 1050 | 954 | 0.39 | |||
37 | A | 1013 | 921 | 0.19 | |||
38 | A | 845 | 768 | 0.02 | |||
39 | A | 385 | 350 | 0.83 |
A | B | C |
---|---|---|
0.20705 | 0.17502 | 0.12801 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.146 |
C2 | 0.752 | 0.000 | -1.148 |
C3 | -0.752 | 0.000 | -1.148 |
C4 | 0.000 | 1.271 | 0.967 |
C5 | 0.000 | -1.271 | 0.967 |
H6 | 1.255 | 0.901 | -1.447 |
H7 | 1.255 | -0.901 | -1.447 |
H8 | -1.255 | -0.901 | -1.447 |
H9 | -1.255 | 0.901 | -1.447 |
H10 | -0.877 | 1.320 | 1.604 |
H11 | -0.877 | -1.320 | 1.604 |
H12 | 0.877 | -1.320 | 1.604 |
H13 | 0.877 | 1.320 | 1.604 |
H14 | 0.000 | 2.151 | 0.334 |
H15 | 0.000 | -2.151 | 0.334 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4959 | 1.4959 | 1.5132 | 1.5132 | 2.2185 | 2.2185 | 2.2185 | 2.2185 | 2.1541 | 2.1541 | 2.1541 | 2.1541 | 2.1590 | 2.1590 | C2 | 1.4959 | 1.5037 | 2.5789 | 2.5789 | 1.0743 | 1.0743 | 2.2201 | 2.2201 | 3.4597 | 3.4597 | 3.0547 | 3.0547 | 2.7177 | 2.7177 | C3 | 1.4959 | 1.5037 | 2.5789 | 2.5789 | 2.2201 | 2.2201 | 1.0743 | 1.0743 | 3.0547 | 3.0547 | 3.4597 | 3.4597 | 2.7177 | 2.7177 | C4 | 1.5132 | 2.5789 | 2.5789 | 2.5421 | 2.7452 | 3.4808 | 3.4808 | 2.7452 | 1.0856 | 2.8091 | 2.8091 | 1.0856 | 1.0835 | 3.4798 | C5 | 1.5132 | 2.5789 | 2.5789 | 2.5421 | 3.4808 | 2.7452 | 2.7452 | 3.4808 | 2.8091 | 1.0856 | 1.0856 | 2.8091 | 3.4798 | 1.0835 | H6 | 2.2185 | 1.0743 | 2.2201 | 2.7452 | 3.4808 | 1.8016 | 3.0899 | 2.5103 | 3.7457 | 4.3344 | 3.7925 | 3.1025 | 2.5116 | 3.7494 | H7 | 2.2185 | 1.0743 | 2.2201 | 3.4808 | 2.7452 | 1.8016 | 2.5103 | 3.0899 | 4.3344 | 3.7457 | 3.1025 | 3.7925 | 3.7494 | 2.5116 | H8 | 2.2185 | 2.2201 | 1.0743 | 3.4808 | 2.7452 | 3.0899 | 2.5103 | 1.8016 | 3.7925 | 3.1025 | 3.7457 | 4.3344 | 3.7494 | 2.5116 | H9 | 2.2185 | 2.2201 | 1.0743 | 2.7452 | 3.4808 | 2.5103 | 3.0899 | 1.8016 | 3.1025 | 3.7925 | 4.3344 | 3.7457 | 2.5116 | 3.7494 | H10 | 2.1541 | 3.4597 | 3.0547 | 1.0856 | 2.8091 | 3.7457 | 4.3344 | 3.7925 | 3.1025 | 2.6405 | 3.1703 | 1.7545 | 1.7529 | 3.7988 | H11 | 2.1541 | 3.4597 | 3.0547 | 2.8091 | 1.0856 | 4.3344 | 3.7457 | 3.1025 | 3.7925 | 2.6405 | 1.7545 | 3.1703 | 3.7988 | 1.7529 | H12 | 2.1541 | 3.0547 | 3.4597 | 2.8091 | 1.0856 | 3.7925 | 3.1025 | 3.7457 | 4.3344 | 3.1703 | 1.7545 | 2.6405 | 3.7988 | 1.7529 | H13 | 2.1541 | 3.0547 | 3.4597 | 1.0856 | 2.8091 | 3.1025 | 3.7925 | 4.3344 | 3.7457 | 1.7545 | 3.1703 | 2.6405 | 1.7529 | 3.7988 | H14 | 2.1590 | 2.7177 | 2.7177 | 1.0835 | 3.4798 | 2.5116 | 3.7494 | 3.7494 | 2.5116 | 1.7529 | 3.7988 | 3.7988 | 1.7529 | 4.3015 | H15 | 2.1590 | 2.7177 | 2.7177 | 3.4798 | 1.0835 | 3.7494 | 2.5116 | 2.5116 | 3.7494 | 3.7988 | 1.7529 | 1.7529 | 3.7988 | 4.3015 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 59.827 | C1 | C2 | H6 | 118.428 | |
C1 | C2 | H7 | 118.428 | C1 | C3 | C2 | 59.827 | |
C1 | C3 | H8 | 118.428 | C1 | C3 | H9 | 118.428 | |
C1 | C4 | H10 | 110.899 | C1 | C4 | H13 | 110.899 | |
C1 | C4 | H14 | 111.419 | C1 | C5 | H11 | 110.899 | |
C1 | C5 | H12 | 110.899 | C1 | C5 | H15 | 111.419 | |
C2 | C1 | C3 | 60.346 | C2 | C1 | C4 | 117.974 | |
C2 | C1 | C5 | 117.974 | C2 | C3 | H8 | 117.937 | |
C2 | C3 | H9 | 117.937 | C3 | C1 | C4 | 117.974 | |
C3 | C1 | C5 | 117.974 | C3 | C2 | H6 | 117.937 | |
C3 | C2 | H7 | 117.937 | C4 | C1 | C5 | 114.281 | |
H6 | C2 | H7 | 113.962 | H8 | C3 | H9 | 113.962 | |
H10 | C4 | H13 | 107.825 | H10 | C4 | H14 | 107.823 | |
H11 | C5 | H12 | 107.825 | H11 | C5 | H15 | 107.823 | |
H12 | C5 | H15 | 107.823 | H13 | C4 | H14 | 107.823 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.269 | |||
2 | C | -0.248 | |||
3 | C | -0.248 | |||
4 | C | -0.467 | |||
5 | C | -0.467 | |||
6 | H | 0.113 | |||
7 | H | 0.113 | |||
8 | H | 0.113 | |||
9 | H | 0.113 | |||
10 | H | 0.122 | |||
11 | H | 0.122 | |||
12 | H | 0.122 | |||
13 | H | 0.122 | |||
14 | H | 0.110 | |||
15 | H | 0.110 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.138 | 0.138 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.020 | 0.000 | 0.000 |
y | 0.000 | 8.270 | 0.000 |
z | 0.000 | 0.000 | 8.916 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |