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 | -196.492239 |
Energy at 298.15K | -196.502894 |
Nuclear repulsion energy | 182.515462 |
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 | 3152 | 3029 | 13.91 | |||
2 | A | 3122 | 3001 | 57.13 | |||
3 | A | 3026 | 2908 | 46.16 | |||
4 | A | 1532 | 1472 | 0.68 | |||
5 | A | 1517 | 1458 | 11.08 | |||
6 | A | 1443 | 1387 | 2.36 | |||
7 | A | 1371 | 1318 | 2.88 | |||
8 | A | 1083 | 1041 | 2.64 | |||
9 | A | 1060 | 1019 | 20.58 | |||
10 | A | 941 | 905 | 16.67 | |||
11 | A | 674 | 648 | 2.53 | |||
12 | A | 351 | 337 | 0.01 | |||
13 | A | 3234 | 3109 | 0.00 | |||
14 | A | 3102 | 2981 | 0.00 | |||
15 | A | 1507 | 1449 | 0.00 | |||
16 | A | 1186 | 1140 | 0.00 | |||
17 | A | 1067 | 1026 | 0.00 | |||
18 | A | 905 | 869 | 0.00 | |||
19 | A | 324 | 311 | 0.00 | |||
20 | A | 190 | 183 | 0.00 | |||
21 | A | 3141 | 3019 | 35.84 | |||
22 | A | 3107 | 2986 | 89.31 | |||
23 | A | 1523 | 1464 | 11.35 | |||
24 | A | 1489 | 1431 | 10.44 | |||
25 | A | 1174 | 1128 | 17.68 | |||
26 | A | 1098 | 1056 | 1.89 | |||
27 | A | 830 | 798 | 8.82 | |||
28 | A | 397 | 382 | 2.72 | |||
29 | A | 225 | 216 | 0.04 | |||
30 | A | 3252 | 3126 | 44.17 | |||
31 | A | 3117 | 2996 | 25.21 | |||
32 | A | 3021 | 2904 | 42.08 | |||
33 | A | 1515 | 1456 | 7.29 | |||
34 | A | 1431 | 1376 | 20.03 | |||
35 | A | 1334 | 1283 | 2.95 | |||
36 | A | 982 | 944 | 1.31 | |||
37 | A | 954 | 917 | 1.41 | |||
38 | A | 797 | 766 | 0.60 | |||
39 | A | 356 | 342 | 0.29 |
A | B | C |
---|---|---|
0.20196 | 0.16828 | 0.12429 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.155 |
C2 | 0.770 | 0.000 | -1.171 |
C3 | -0.770 | 0.000 | -1.171 |
C4 | 0.000 | 1.282 | 0.984 |
C5 | 0.000 | -1.282 | 0.984 |
H6 | 1.280 | 0.911 | -1.475 |
H7 | 1.280 | -0.911 | -1.475 |
H8 | -1.280 | -0.911 | -1.475 |
H9 | -1.280 | 0.911 | -1.475 |
H10 | -0.888 | 1.330 | 1.630 |
H11 | -0.888 | -1.330 | 1.630 |
H12 | 0.888 | -1.330 | 1.630 |
H13 | 0.888 | 1.330 | 1.630 |
H14 | 0.000 | 2.176 | 0.347 |
H15 | 0.000 | -2.176 | 0.347 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5331 | 1.5331 | 1.5271 | 1.5271 | 2.2633 | 2.2633 | 2.2633 | 2.2633 | 2.1764 | 2.1764 | 2.1764 | 2.1764 | 2.1842 | 2.1842 | C2 | 1.5331 | 1.5397 | 2.6235 | 2.6235 | 1.0872 | 1.0872 | 2.2632 | 2.2632 | 3.5169 | 3.5169 | 3.1036 | 3.1036 | 2.7624 | 2.7624 | C3 | 1.5331 | 1.5397 | 2.6235 | 2.6235 | 2.2632 | 2.2632 | 1.0872 | 1.0872 | 3.1036 | 3.1036 | 3.5169 | 3.5169 | 2.7624 | 2.7624 | C4 | 1.5271 | 2.6235 | 2.6235 | 2.5640 | 2.7969 | 3.5348 | 3.5348 | 2.7969 | 1.0995 | 2.8338 | 2.8338 | 1.0995 | 1.0979 | 3.5160 | C5 | 1.5271 | 2.6235 | 2.6235 | 2.5640 | 3.5348 | 2.7969 | 2.7969 | 3.5348 | 2.8338 | 1.0995 | 1.0995 | 2.8338 | 3.5160 | 1.0979 | H6 | 2.2633 | 1.0872 | 2.2632 | 2.7969 | 3.5348 | 1.8221 | 3.1414 | 2.5590 | 3.8103 | 4.4007 | 3.8495 | 3.1577 | 2.5603 | 3.8058 | H7 | 2.2633 | 1.0872 | 2.2632 | 3.5348 | 2.7969 | 1.8221 | 2.5590 | 3.1414 | 4.4007 | 3.8103 | 3.1577 | 3.8495 | 3.8058 | 2.5603 | H8 | 2.2633 | 2.2632 | 1.0872 | 3.5348 | 2.7969 | 3.1414 | 2.5590 | 1.8221 | 3.8495 | 3.1577 | 3.8103 | 4.4007 | 3.8058 | 2.5603 | H9 | 2.2633 | 2.2632 | 1.0872 | 2.7969 | 3.5348 | 2.5590 | 3.1414 | 1.8221 | 3.1577 | 3.8495 | 4.4007 | 3.8103 | 2.5603 | 3.8058 | H10 | 2.1764 | 3.5169 | 3.1036 | 1.0995 | 2.8338 | 3.8103 | 4.4007 | 3.8495 | 3.1577 | 2.6605 | 3.1993 | 1.7769 | 1.7753 | 3.8378 | H11 | 2.1764 | 3.5169 | 3.1036 | 2.8338 | 1.0995 | 4.4007 | 3.8103 | 3.1577 | 3.8495 | 2.6605 | 1.7769 | 3.1993 | 3.8378 | 1.7753 | H12 | 2.1764 | 3.1036 | 3.5169 | 2.8338 | 1.0995 | 3.8495 | 3.1577 | 3.8103 | 4.4007 | 3.1993 | 1.7769 | 2.6605 | 3.8378 | 1.7753 | H13 | 2.1764 | 3.1036 | 3.5169 | 1.0995 | 2.8338 | 3.1577 | 3.8495 | 4.4007 | 3.8103 | 1.7769 | 3.1993 | 2.6605 | 1.7753 | 3.8378 | H14 | 2.1842 | 2.7624 | 2.7624 | 1.0979 | 3.5160 | 2.5603 | 3.8058 | 3.8058 | 2.5603 | 1.7753 | 3.8378 | 3.8378 | 1.7753 | 4.3515 | H15 | 2.1842 | 2.7624 | 2.7624 | 3.5160 | 1.0979 | 3.8058 | 2.5603 | 2.5603 | 3.8058 | 3.8378 | 1.7753 | 1.7753 | 3.8378 | 4.3515 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 59.858 | C1 | C2 | H6 | 118.487 | |
C1 | C2 | H7 | 118.487 | C1 | C3 | C2 | 59.858 | |
C1 | C3 | H8 | 118.487 | C1 | C3 | H9 | 118.487 | |
C1 | C4 | H10 | 110.859 | C1 | C4 | H13 | 110.859 | |
C1 | C4 | H14 | 111.580 | C1 | C5 | H11 | 110.859 | |
C1 | C5 | H12 | 110.859 | C1 | C5 | H15 | 111.580 | |
C2 | C1 | C3 | 60.284 | C2 | C1 | C4 | 118.029 | |
C2 | C1 | C5 | 118.029 | C2 | C3 | H8 | 117.956 | |
C2 | C3 | H9 | 117.956 | C3 | C1 | C4 | 118.029 | |
C3 | C1 | C5 | 118.029 | C3 | C2 | H6 | 117.956 | |
C3 | C2 | H7 | 117.956 | C4 | C1 | C5 | 114.170 | |
H6 | C2 | H7 | 113.855 | H8 | C3 | H9 | 113.855 | |
H10 | C4 | H13 | 107.813 | H10 | C4 | H14 | 107.785 | |
H11 | C5 | H12 | 107.813 | H11 | C5 | H15 | 107.785 | |
H12 | C5 | H15 | 107.785 | H13 | C4 | H14 | 107.785 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.360 | |||
2 | C | -0.505 | |||
3 | C | -0.505 | |||
4 | C | -0.689 | |||
5 | C | -0.689 | |||
6 | H | 0.212 | |||
7 | H | 0.212 | |||
8 | H | 0.212 | |||
9 | H | 0.212 | |||
10 | H | 0.197 | |||
11 | H | 0.197 | |||
12 | H | 0.197 | |||
13 | H | 0.197 | |||
14 | H | 0.196 | |||
15 | H | 0.196 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.244 | 0.244 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.251 | 0.000 | 0.000 |
y | 0.000 | 7.338 | 0.000 |
z | 0.000 | 0.000 | 8.068 |
<r2> | 124.763 |
---|---|
(<r2>)1/2 | 11.170 |