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 | -233.657871 |
Energy at 298.15K | -233.668955 |
Nuclear repulsion energy | 198.191808 |
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 | 3119 | 2999 | 32.33 | |||
2 | A | 3117 | 2997 | 15.73 | |||
3 | A | 3113 | 2994 | 28.28 | |||
4 | A | 3110 | 2990 | 59.71 | |||
5 | A | 3104 | 2985 | 0.13 | |||
6 | A | 3044 | 2927 | 74.17 | |||
7 | A | 3044 | 2927 | 20.74 | |||
8 | A | 3040 | 2923 | 5.69 | |||
9 | A | 3034 | 2918 | 0.57 | |||
10 | A | 2992 | 2877 | 52.28 | |||
11 | A | 1507 | 1449 | 13.61 | |||
12 | A | 1503 | 1445 | 1.30 | |||
13 | A | 1493 | 1436 | 2.34 | |||
14 | A | 1489 | 1432 | 8.07 | |||
15 | A | 1477 | 1420 | 0.23 | |||
16 | A | 1474 | 1417 | 2.00 | |||
17 | A | 1462 | 1406 | 0.28 | |||
18 | A | 1405 | 1351 | 20.77 | |||
19 | A | 1390 | 1337 | 0.30 | |||
20 | A | 1388 | 1335 | 22.56 | |||
21 | A | 1359 | 1307 | 2.69 | |||
22 | A | 1226 | 1179 | 22.06 | |||
23 | A | 1196 | 1151 | 130.70 | |||
24 | A | 1175 | 1130 | 6.68 | |||
25 | A | 1172 | 1127 | 2.01 | |||
26 | A | 1141 | 1097 | 16.71 | |||
27 | A | 1070 | 1029 | 31.22 | |||
28 | A | 931 | 895 | 0.09 | |||
29 | A | 919 | 884 | 15.97 | |||
30 | A | 914 | 879 | 0.18 | |||
31 | A | 789 | 759 | 8.09 | |||
32 | A | 547 | 526 | 2.03 | |||
33 | A | 417 | 401 | 8.54 | |||
34 | A | 362 | 348 | 1.15 | |||
35 | A | 301 | 289 | 0.72 | |||
36 | A | 245 | 236 | 1.54 | |||
37 | A | 241 | 232 | 0.02 | |||
38 | A | 175 | 168 | 1.67 | |||
39 | A | 54 | 52 | 2.50 |
A | B | C |
---|---|---|
0.21554 | 0.13978 | 0.10885 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.708 | -0.000 | 0.404 |
H2 | 1.576 | -0.889 | 1.032 |
H3 | 2.729 | -0.002 | 0.023 |
H4 | 1.578 | 0.891 | 1.029 |
O5 | 0.863 | -0.001 | -0.719 |
C6 | -1.005 | -1.265 | 0.246 |
H7 | -2.096 | -1.312 | 0.250 |
H8 | -0.627 | -2.151 | -0.266 |
H9 | -0.674 | -1.298 | 1.286 |
C10 | -1.003 | 1.266 | 0.246 |
H11 | -2.094 | 1.315 | 0.248 |
H12 | -0.674 | 1.299 | 1.286 |
H13 | -0.623 | 2.151 | -0.266 |
C14 | -0.539 | 0.000 | -0.462 |
H15 | -0.966 | 0.000 | -1.469 |
C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0963 | 1.0899 | 1.0963 | 1.4057 | 2.9977 | 4.0266 | 3.2447 | 2.8531 | 2.9967 | 4.0261 | 2.8529 | 3.2422 | 2.4083 | 3.2649 | H2 | 1.0963 | 1.7704 | 1.7794 | 2.0893 | 2.7247 | 3.7784 | 2.8520 | 2.3019 | 3.4522 | 4.3524 | 3.1484 | 3.9706 | 2.7385 | 3.6758 | H3 | 1.0899 | 1.7704 | 1.7704 | 2.0087 | 3.9485 | 5.0048 | 3.9959 | 3.8551 | 3.9483 | 5.0047 | 3.8560 | 3.9946 | 3.3041 | 3.9852 | H4 | 1.0963 | 1.7794 | 1.7704 | 2.0892 | 3.4546 | 4.3539 | 3.9741 | 3.1514 | 2.7240 | 3.7784 | 2.3032 | 2.8483 | 2.7389 | 3.6756 | O5 | 1.4057 | 2.0893 | 2.0087 | 2.0892 | 2.4531 | 3.3776 | 2.6546 | 2.8402 | 2.4532 | 3.3775 | 2.8410 | 2.6543 | 1.4249 | 1.9765 | C6 | 2.9977 | 2.7247 | 3.9485 | 3.4546 | 2.4531 | 1.0917 | 1.0910 | 1.0920 | 2.5312 | 2.8004 | 2.7863 | 3.4758 | 1.5231 | 2.1317 | H7 | 4.0266 | 3.7784 | 5.0048 | 4.3539 | 3.3776 | 1.0917 | 1.7686 | 1.7593 | 2.7997 | 2.6266 | 3.1478 | 3.7985 | 2.1566 | 2.4395 | H8 | 3.2447 | 2.8520 | 3.9959 | 3.9741 | 2.6546 | 1.0910 | 1.7686 | 1.7719 | 3.4758 | 3.7986 | 3.7830 | 4.3026 | 2.1620 | 2.4881 | H9 | 2.8531 | 2.3019 | 3.8551 | 3.1514 | 2.8402 | 1.0920 | 1.7593 | 1.7719 | 2.7869 | 3.1499 | 2.5966 | 3.7831 | 2.1822 | 3.0599 | C10 | 2.9967 | 3.4522 | 3.9483 | 2.7240 | 2.4532 | 2.5312 | 2.7997 | 3.4758 | 2.7869 | 1.0917 | 1.0920 | 1.0910 | 1.5231 | 2.1317 | H11 | 4.0261 | 4.3524 | 5.0047 | 3.7784 | 3.3775 | 2.8004 | 2.6266 | 3.7986 | 3.1499 | 1.0917 | 1.7593 | 1.7686 | 2.1566 | 2.4389 | H12 | 2.8529 | 3.1484 | 3.8560 | 2.3032 | 2.8410 | 2.7863 | 3.1478 | 3.7830 | 2.5966 | 1.0920 | 1.7593 | 1.7720 | 2.1822 | 3.0599 | H13 | 3.2422 | 3.9706 | 3.9946 | 2.8483 | 2.6543 | 3.4758 | 3.7985 | 4.3026 | 3.7831 | 1.0910 | 1.7686 | 1.7720 | 2.1620 | 2.4886 | C14 | 2.4083 | 2.7385 | 3.3041 | 2.7389 | 1.4249 | 1.5231 | 2.1566 | 2.1620 | 2.1822 | 1.5231 | 2.1566 | 2.1822 | 2.1620 | 1.0935 | H15 | 3.2649 | 3.6758 | 3.9852 | 3.6756 | 1.9765 | 2.1317 | 2.4395 | 2.4881 | 3.0599 | 2.1317 | 2.4389 | 3.0599 | 2.4886 | 1.0935 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O5 | C14 | 116.597 | H2 | C1 | H3 | 108.159 | |
H2 | C1 | H4 | 108.499 | H2 | C1 | O5 | 112.657 | |
H3 | C1 | H4 | 108.160 | H3 | C1 | O5 | 106.518 | |
H4 | C1 | O5 | 112.653 | O5 | C14 | C6 | 112.590 | |
O5 | C14 | C10 | 112.596 | O5 | C14 | H15 | 102.610 | |
C6 | C14 | C10 | 112.395 | C6 | C14 | H15 | 107.986 | |
H7 | C6 | H8 | 108.248 | H7 | C6 | H9 | 107.341 | |
H7 | C6 | C14 | 110.037 | H8 | C6 | H9 | 108.521 | |
H8 | C6 | C14 | 110.503 | H9 | C6 | C14 | 112.062 | |
C10 | C14 | H15 | 107.988 | H11 | C10 | H12 | 107.342 | |
H11 | C10 | H13 | 108.242 | H11 | C10 | C14 | 110.036 | |
H12 | C10 | H13 | 108.525 | H12 | C10 | C14 | 112.064 | |
H13 | C10 | C14 | 110.503 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.090 | 0.000 | ||
2 | H | 0.055 | 0.000 | ||
3 | H | 0.105 | 0.000 | ||
4 | H | 0.055 | 0.000 | ||
5 | O | -0.290 | 0.000 | ||
6 | C | -0.286 | 0.000 | ||
7 | H | 0.090 | 0.000 | ||
8 | H | 0.103 | 0.000 | ||
9 | H | 0.085 | 0.000 | ||
10 | C | -0.286 | 0.000 | ||
11 | H | 0.090 | 0.000 | ||
12 | H | 0.085 | 0.000 | ||
13 | H | 0.103 | 0.000 | ||
14 | C | 0.098 | 0.000 | ||
15 | H | 0.083 | 0.000 |
x | y | z | Total | |
---|---|---|---|---|
-0.613 | 0.002 | 1.069 | 1.232 | |
CHELPG | 0.000 | 0.000 | 0.000 | 0.000 |
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> | 133.573 |
---|---|
(<r2>)1/2 | 11.557 |