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 | -196.438038 |
Energy at 298.15K | -196.448622 |
Nuclear repulsion energy | 182.770678 |
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 | 3037 | 3029 | 19.56 | |||
2 | A | 3007 | 2999 | 46.53 | |||
3 | A | 2941 | 2934 | 58.66 | |||
4 | A | 1492 | 1488 | 1.79 | |||
5 | A | 1477 | 1474 | 4.64 | |||
6 | A | 1399 | 1395 | 0.01 | |||
7 | A | 1308 | 1305 | 1.80 | |||
8 | A | 1055 | 1052 | 0.32 | |||
9 | A | 1002 | 1000 | 13.00 | |||
10 | A | 910 | 907 | 8.97 | |||
11 | A | 659 | 658 | 1.33 | |||
12 | A | 346 | 345 | 0.04 | |||
13 | A | 3103 | 3095 | 0.00 | |||
14 | A | 2982 | 2975 | 0.00 | |||
15 | A | 1464 | 1460 | 0.00 | |||
16 | A | 1162 | 1159 | 0.00 | |||
17 | A | 1043 | 1040 | 0.00 | |||
18 | A | 881 | 879 | 0.00 | |||
19 | A | 322 | 321 | 0.00 | |||
20 | A | 205 | 204 | 0.00 | |||
21 | A | 3033 | 3025 | 38.27 | |||
22 | A | 2986 | 2979 | 87.98 | |||
23 | A | 1483 | 1480 | 7.66 | |||
24 | A | 1446 | 1442 | 4.44 | |||
25 | A | 1126 | 1123 | 3.64 | |||
26 | A | 1029 | 1026 | 1.50 | |||
27 | A | 810 | 808 | 5.61 | |||
28 | A | 384 | 383 | 1.10 | |||
29 | A | 231 | 231 | 0.00 | |||
30 | A | 3119 | 3111 | 44.04 | |||
31 | A | 3004 | 2997 | 27.24 | |||
32 | A | 2935 | 2928 | 39.86 | |||
33 | A | 1475 | 1472 | 5.70 | |||
34 | A | 1385 | 1381 | 6.05 | |||
35 | A | 1276 | 1273 | 2.12 | |||
36 | A | 955 | 952 | 0.19 | |||
37 | A | 919 | 916 | 0.26 | |||
38 | A | 777 | 775 | 0.05 | |||
39 | A | 353 | 352 | 0.88 |
A | B | C |
---|---|---|
0.20199 | 0.16964 | 0.12450 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.152 |
C2 | 0.763 | 0.000 | -1.167 |
C3 | -0.763 | 0.000 | -1.167 |
C4 | 0.000 | 1.284 | 0.980 |
C5 | 0.000 | -1.284 | 0.980 |
H6 | 1.276 | 0.915 | -1.469 |
H7 | 1.276 | -0.915 | -1.469 |
H8 | -1.276 | -0.915 | -1.469 |
H9 | -1.276 | 0.915 | -1.469 |
H10 | -0.889 | 1.339 | 1.630 |
H11 | -0.889 | -1.339 | 1.630 |
H12 | 0.889 | -1.339 | 1.630 |
H13 | 0.889 | 1.339 | 1.630 |
H14 | 0.000 | 2.180 | 0.342 |
H15 | 0.000 | -2.180 | 0.342 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5237 | 1.5237 | 1.5280 | 1.5280 | 2.2566 | 2.2566 | 2.2566 | 2.2566 | 2.1835 | 2.1835 | 2.1835 | 2.1835 | 2.1885 | 2.1885 | C2 | 1.5237 | 1.5255 | 2.6157 | 2.6157 | 1.0918 | 1.0918 | 2.2551 | 2.2551 | 3.5135 | 3.5135 | 3.1035 | 3.1035 | 2.7593 | 2.7593 | C3 | 1.5237 | 1.5255 | 2.6157 | 2.6157 | 2.2551 | 2.2551 | 1.0918 | 1.0918 | 3.1035 | 3.1035 | 3.5135 | 3.5135 | 2.7593 | 2.7593 | C4 | 1.5280 | 2.6157 | 2.6157 | 2.5677 | 2.7861 | 3.5302 | 3.5302 | 2.7861 | 1.1025 | 2.8445 | 2.8445 | 1.1025 | 1.1002 | 3.5223 | C5 | 1.5280 | 2.6157 | 2.6157 | 2.5677 | 3.5302 | 2.7861 | 2.7861 | 3.5302 | 2.8445 | 1.1025 | 1.1025 | 2.8445 | 3.5223 | 1.1002 | H6 | 2.2566 | 1.0918 | 2.2551 | 2.7861 | 3.5302 | 1.8304 | 3.1407 | 2.5521 | 3.8038 | 4.4012 | 3.8512 | 3.1512 | 2.5512 | 3.8065 | H7 | 2.2566 | 1.0918 | 2.2551 | 3.5302 | 2.7861 | 1.8304 | 2.5521 | 3.1407 | 4.4012 | 3.8038 | 3.1512 | 3.8512 | 3.8065 | 2.5512 | H8 | 2.2566 | 2.2551 | 1.0918 | 3.5302 | 2.7861 | 3.1407 | 2.5521 | 1.8304 | 3.8512 | 3.1512 | 3.8038 | 4.4012 | 3.8065 | 2.5512 | H9 | 2.2566 | 2.2551 | 1.0918 | 2.7861 | 3.5302 | 2.5521 | 3.1407 | 1.8304 | 3.1512 | 3.8512 | 4.4012 | 3.8038 | 2.5512 | 3.8065 | H10 | 2.1835 | 3.5135 | 3.1035 | 1.1025 | 2.8445 | 3.8038 | 4.4012 | 3.8512 | 3.1512 | 2.6778 | 3.2146 | 1.7785 | 1.7765 | 3.8512 | H11 | 2.1835 | 3.5135 | 3.1035 | 2.8445 | 1.1025 | 4.4012 | 3.8038 | 3.1512 | 3.8512 | 2.6778 | 1.7785 | 3.2146 | 3.8512 | 1.7765 | H12 | 2.1835 | 3.1035 | 3.5135 | 2.8445 | 1.1025 | 3.8512 | 3.1512 | 3.8038 | 4.4012 | 3.2146 | 1.7785 | 2.6778 | 3.8512 | 1.7765 | H13 | 2.1835 | 3.1035 | 3.5135 | 1.1025 | 2.8445 | 3.1512 | 3.8512 | 4.4012 | 3.8038 | 1.7785 | 3.2146 | 2.6778 | 1.7765 | 3.8512 | H14 | 2.1885 | 2.7593 | 2.7593 | 1.1002 | 3.5223 | 2.5512 | 3.8065 | 3.8065 | 2.5512 | 1.7765 | 3.8512 | 3.8512 | 1.7765 | 4.3603 | H15 | 2.1885 | 2.7593 | 2.7593 | 3.5223 | 1.1002 | 3.8065 | 2.5512 | 2.5512 | 3.8065 | 3.8512 | 1.7765 | 1.7765 | 3.8512 | 4.3603 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 59.962 | C1 | C2 | H6 | 118.324 | |
C1 | C2 | H7 | 118.324 | C1 | C3 | C2 | 59.962 | |
C1 | C3 | H8 | 118.324 | C1 | C3 | H9 | 118.324 | |
C1 | C4 | H10 | 111.181 | C1 | C4 | H13 | 111.181 | |
C1 | C4 | H14 | 111.719 | C1 | C5 | H11 | 111.181 | |
C1 | C5 | H12 | 111.181 | C1 | C5 | H15 | 111.719 | |
C2 | C1 | C3 | 60.077 | C2 | C1 | C4 | 117.995 | |
C2 | C1 | C5 | 117.995 | C2 | C3 | H8 | 118.044 | |
C2 | C3 | H9 | 118.044 | C3 | C1 | C4 | 117.995 | |
C3 | C1 | C5 | 117.995 | C3 | C2 | H6 | 118.044 | |
C3 | C2 | H7 | 118.044 | C4 | C1 | C5 | 114.330 | |
H6 | C2 | H7 | 113.912 | H8 | C3 | H9 | 113.912 | |
H10 | C4 | H13 | 107.524 | H10 | C4 | H14 | 107.514 | |
H11 | C5 | H12 | 107.524 | H11 | C5 | H15 | 107.514 | |
H12 | C5 | H15 | 107.514 | H13 | C4 | H14 | 107.514 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.037 | |||
2 | C | -0.400 | |||
3 | C | -0.400 | |||
4 | C | -0.588 | |||
5 | C | -0.589 | |||
6 | H | 0.197 | |||
7 | H | 0.197 | |||
8 | H | 0.197 | |||
9 | H | 0.197 | |||
10 | H | 0.194 | |||
11 | H | 0.195 | |||
12 | H | 0.195 | |||
13 | H | 0.187 | |||
14 | H | 0.188 | |||
15 | H | 0.195 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.077 | 0.077 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 125.277 |
---|---|
(<r2>)1/2 | 11.193 |