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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -271.644184 |
Energy at 298.15K | -271.654607 |
HF Energy | -271.644184 |
Nuclear repulsion energy | 236.200217 |
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' | 3208 | 3038 | 6.36 | |||
2 | A' | 3160 | 2993 | 28.49 | |||
3 | A' | 3097 | 2933 | 17.08 | |||
4 | A' | 3088 | 2924 | 2.74 | |||
5 | A' | 3070 | 2907 | 22.13 | |||
6 | A' | 3056 | 2894 | 10.58 | |||
7 | A' | 1880 | 1780 | 142.40 | |||
8 | A' | 1533 | 1452 | 4.29 | |||
9 | A' | 1514 | 1434 | 2.78 | |||
10 | A' | 1498 | 1419 | 15.79 | |||
11 | A' | 1483 | 1405 | 2.44 | |||
12 | A' | 1438 | 1362 | 19.11 | |||
13 | A' | 1431 | 1355 | 49.27 | |||
14 | A' | 1413 | 1338 | 12.61 | |||
15 | A' | 1337 | 1266 | 17.62 | |||
16 | A' | 1203 | 1139 | 56.69 | |||
17 | A' | 1149 | 1088 | 0.21 | |||
18 | A' | 1082 | 1024 | 0.20 | |||
19 | A' | 975 | 923 | 2.30 | |||
20 | A' | 927 | 878 | 7.33 | |||
21 | A' | 844 | 799 | 0.61 | |||
22 | A' | 604 | 572 | 13.93 | |||
23 | A' | 397 | 376 | 1.10 | |||
24 | A' | 348 | 329 | 3.20 | |||
25 | A' | 180 | 170 | 4.57 | |||
26 | A" | 3155 | 2988 | 11.99 | |||
27 | A" | 3149 | 2982 | 43.26 | |||
28 | A" | 3127 | 2961 | 0.64 | |||
29 | A" | 3089 | 2925 | 7.05 | |||
30 | A" | 1528 | 1447 | 6.48 | |||
31 | A" | 1509 | 1429 | 12.44 | |||
32 | A" | 1333 | 1262 | 0.18 | |||
33 | A" | 1261 | 1194 | 0.01 | |||
34 | A" | 1154 | 1093 | 1.20 | |||
35 | A" | 986 | 934 | 0.84 | |||
36 | A" | 840 | 796 | 0.38 | |||
37 | A" | 728 | 689 | 3.87 | |||
38 | A" | 476 | 451 | 0.09 | |||
39 | A" | 235 | 222 | 0.02 | |||
40 | A" | 129 | 122 | 0.04 | |||
41 | A" | 91 | 86 | 0.64 | |||
42 | A" | 12 | 12 | 0.48 |
A | B | C |
---|---|---|
0.28034 | 0.06012 | 0.05138 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.425 | 1.313 | 0.000 |
C2 | -1.453 | 0.136 | 0.000 |
C3 | 0.000 | 0.591 | 0.000 |
C4 | 0.989 | -0.562 | 0.000 |
C5 | 2.459 | -0.195 | 0.000 |
O6 | 0.620 | -1.715 | 0.000 |
H7 | -3.463 | 0.971 | 0.000 |
H8 | -2.280 | 1.944 | 0.884 |
H9 | -2.280 | 1.944 | -0.884 |
H10 | -1.625 | -0.501 | 0.873 |
H11 | -1.625 | -0.501 | -0.873 |
H12 | 0.214 | 1.225 | -0.873 |
H13 | 0.214 | 1.225 | 0.873 |
H14 | 3.065 | -1.102 | 0.000 |
H15 | 2.699 | 0.409 | -0.881 |
H16 | 2.699 | 0.409 | 0.881 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5259 | 2.5300 | 3.8950 | 5.1117 | 4.2947 | 1.0935 | 1.0955 | 1.0955 | 2.1669 | 2.1669 | 2.7815 | 2.7815 | 5.9975 | 5.2774 | 5.2774 | C2 | 1.5259 | 1.5229 | 2.5403 | 3.9266 | 2.7802 | 2.1764 | 2.1755 | 2.1755 | 1.0951 | 1.0951 | 2.1745 | 2.1745 | 4.6849 | 4.2539 | 4.2539 | C3 | 2.5300 | 1.5229 | 1.5196 | 2.5820 | 2.3886 | 3.4842 | 2.7949 | 2.7949 | 2.1442 | 2.1442 | 1.0999 | 1.0999 | 3.5016 | 2.8453 | 2.8453 | C4 | 3.8950 | 2.5403 | 1.5196 | 1.5154 | 1.2102 | 4.7090 | 4.2133 | 4.2133 | 2.7565 | 2.7565 | 2.1344 | 2.1344 | 2.1450 | 2.1554 | 2.1554 | C5 | 5.1117 | 3.9266 | 2.5820 | 1.5154 | 2.3855 | 6.0364 | 5.2748 | 5.2748 | 4.1876 | 4.1876 | 2.7961 | 2.7961 | 1.0903 | 1.0952 | 1.0952 | O6 | 4.2947 | 2.7802 | 2.3886 | 1.2102 | 2.3855 | 4.8881 | 4.7525 | 4.7525 | 2.6976 | 2.6976 | 3.0935 | 3.0935 | 2.5201 | 3.1001 | 3.1001 | H7 | 1.0935 | 2.1764 | 3.4842 | 4.7090 | 6.0364 | 4.8881 | 1.7685 | 1.7685 | 2.5122 | 2.5122 | 3.7887 | 3.7887 | 6.8495 | 6.2507 | 6.2507 | H8 | 1.0955 | 2.1755 | 2.7949 | 4.2133 | 5.2748 | 4.7525 | 1.7685 | 1.7678 | 2.5319 | 3.0820 | 3.1354 | 2.5966 | 6.2155 | 5.5017 | 5.2110 | H9 | 1.0955 | 2.1755 | 2.7949 | 4.2133 | 5.2748 | 4.7525 | 1.7685 | 1.7678 | 3.0820 | 2.5319 | 2.5966 | 3.1354 | 6.2155 | 5.2110 | 5.5017 | H10 | 2.1669 | 1.0951 | 2.1442 | 2.7565 | 4.1876 | 2.6976 | 2.5122 | 2.5319 | 3.0820 | 1.7467 | 3.0682 | 2.5223 | 4.8080 | 4.7546 | 4.4191 | H11 | 2.1669 | 1.0951 | 2.1442 | 2.7565 | 4.1876 | 2.6976 | 2.5122 | 3.0820 | 2.5319 | 1.7467 | 2.5223 | 3.0682 | 4.8080 | 4.4191 | 4.7546 | H12 | 2.7815 | 2.1745 | 1.0999 | 2.1344 | 2.7961 | 3.0935 | 3.7887 | 3.1354 | 2.5966 | 3.0682 | 2.5223 | 1.7470 | 3.7816 | 2.6152 | 3.1492 | H13 | 2.7815 | 2.1745 | 1.0999 | 2.1344 | 2.7961 | 3.0935 | 3.7887 | 2.5966 | 3.1354 | 2.5223 | 3.0682 | 1.7470 | 3.7816 | 3.1492 | 2.6152 | H14 | 5.9975 | 4.6849 | 3.5016 | 2.1450 | 1.0903 | 2.5201 | 6.8495 | 6.2155 | 6.2155 | 4.8080 | 4.8080 | 3.7816 | 3.7816 | 1.7871 | 1.7871 | H15 | 5.2774 | 4.2539 | 2.8453 | 2.1554 | 1.0952 | 3.1001 | 6.2507 | 5.5017 | 5.2110 | 4.7546 | 4.4191 | 2.6152 | 3.1492 | 1.7871 | 1.7621 | H16 | 5.2774 | 4.2539 | 2.8453 | 2.1554 | 1.0952 | 3.1001 | 6.2507 | 5.2110 | 5.5017 | 4.4191 | 4.7546 | 3.1492 | 2.6152 | 1.7871 | 1.7621 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.161 | C1 | C2 | H10 | 110.459 | |
C1 | C2 | H11 | 110.459 | C2 | C1 | H7 | 111.308 | |
C2 | C1 | H8 | 111.112 | C2 | C1 | H9 | 111.112 | |
C2 | C3 | C4 | 113.215 | C2 | C3 | H12 | 110.978 | |
C2 | C3 | H13 | 110.978 | C3 | C2 | H10 | 108.876 | |
C3 | C2 | H11 | 108.876 | C3 | C4 | C5 | 116.584 | |
C3 | C4 | O6 | 121.678 | C4 | C3 | H12 | 108.069 | |
C4 | C3 | H13 | 108.069 | C4 | C5 | H14 | 109.728 | |
C4 | C5 | H15 | 110.268 | C4 | C5 | H16 | 110.268 | |
C5 | C4 | O6 | 121.738 | H7 | C1 | H8 | 107.783 | |
H7 | C1 | H9 | 107.783 | H8 | C1 | H9 | 107.572 | |
H10 | C2 | H11 | 105.790 | H12 | C3 | H13 | 105.155 | |
H14 | C5 | H15 | 109.711 | H14 | C5 | H16 | 109.711 | |
H15 | C5 | H16 | 107.116 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.484 | |||
2 | C | -0.285 | |||
3 | C | -0.386 | |||
4 | C | 0.441 | |||
5 | C | -0.564 | |||
6 | O | -0.439 | |||
7 | H | 0.166 | |||
8 | H | 0.154 | |||
9 | H | 0.154 | |||
10 | H | 0.170 | |||
11 | H | 0.170 | |||
12 | H | 0.171 | |||
13 | H | 0.171 | |||
14 | H | 0.198 | |||
15 | H | 0.182 | |||
16 | H | 0.182 |
x | y | z | Total | |
---|---|---|---|---|
0.737 | 2.513 | 0.000 | 2.618 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.135 | -0.256 | 0.000 |
y | -0.256 | 8.352 | 0.000 |
z | 0.000 | 0.000 | 6.683 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |