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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -233.697241 |
Energy at 298.15K | -233.708375 |
Nuclear repulsion energy | 192.434410 |
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 | 3800 | 3664 | 14.17 | |||
2 | A | 3123 | 3011 | 36.82 | |||
3 | A | 3121 | 3010 | 16.39 | |||
4 | A | 3102 | 2990 | 57.56 | |||
5 | A | 3096 | 2985 | 33.21 | |||
6 | A | 3057 | 2948 | 30.62 | |||
7 | A | 3045 | 2936 | 18.41 | |||
8 | A | 3038 | 2929 | 30.07 | |||
9 | A | 3027 | 2918 | 24.84 | |||
10 | A | 3005 | 2897 | 23.16 | |||
11 | A | 1513 | 1459 | 7.94 | |||
12 | A | 1502 | 1448 | 15.53 | |||
13 | A | 1500 | 1446 | 0.90 | |||
14 | A | 1498 | 1445 | 4.19 | |||
15 | A | 1485 | 1431 | 0.48 | |||
16 | A | 1420 | 1369 | 15.33 | |||
17 | A | 1414 | 1363 | 19.13 | |||
18 | A | 1405 | 1355 | 18.17 | |||
19 | A | 1393 | 1343 | 3.24 | |||
20 | A | 1330 | 1282 | 1.16 | |||
21 | A | 1322 | 1274 | 5.59 | |||
22 | A | 1253 | 1209 | 5.90 | |||
23 | A | 1179 | 1136 | 16.30 | |||
24 | A | 1132 | 1092 | 19.45 | |||
25 | A | 1086 | 1047 | 70.99 | |||
26 | A | 1037 | 1000 | 4.57 | |||
27 | A | 1002 | 966 | 16.99 | |||
28 | A | 980 | 945 | 13.71 | |||
29 | A | 920 | 887 | 17.57 | |||
30 | A | 817 | 788 | 6.52 | |||
31 | A | 771 | 744 | 0.79 | |||
32 | A | 495 | 478 | 10.32 | |||
33 | A | 463 | 447 | 7.56 | |||
34 | A | 375 | 362 | 5.81 | |||
35 | A | 274 | 264 | 118.73 | |||
36 | A | 255 | 246 | 0.89 | |||
37 | A | 231 | 223 | 10.94 | |||
38 | A | 213 | 205 | 0.64 | |||
39 | A | 117 | 113 | 0.25 |
A | B | C |
---|---|---|
0.26379 | 0.11326 | 0.08800 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.542 | 1.415 | 0.056 |
H2 | -0.718 | 1.460 | 1.006 |
C3 | -1.797 | -0.682 | -0.012 |
H4 | -1.958 | -0.739 | 1.073 |
H5 | -1.793 | -1.706 | -0.401 |
C6 | -0.482 | 0.032 | -0.330 |
H7 | -0.351 | 0.073 | -1.418 |
C8 | 0.735 | -0.672 | 0.287 |
H9 | 0.713 | -1.729 | -0.011 |
H10 | 0.625 | -0.662 | 1.383 |
C11 | 2.076 | -0.047 | -0.109 |
H12 | 2.234 | -0.110 | -1.192 |
H13 | 2.114 | 1.010 | 0.169 |
H14 | 2.911 | -0.561 | 0.380 |
H15 | -2.640 | -0.144 | -0.456 |
O1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9676 | 2.4439 | 2.7709 | 3.3928 | 1.4366 | 2.0021 | 2.4570 | 3.3850 | 2.7271 | 3.0031 | 3.4037 | 2.6889 | 3.9913 | 2.6633 | H2 | 0.9676 | 2.6050 | 2.5254 | 3.6276 | 1.9699 | 2.8172 | 2.6785 | 3.6404 | 2.5403 | 3.3653 | 4.0015 | 2.9874 | 4.2013 | 2.8988 | C3 | 2.4439 | 2.6050 | 1.0982 | 1.0957 | 1.5295 | 2.1539 | 2.5495 | 2.7194 | 2.7947 | 3.9261 | 4.2384 | 4.2649 | 4.7254 | 1.0940 | H4 | 2.7709 | 2.5254 | 1.0982 | 1.7707 | 2.1776 | 3.0741 | 2.8064 | 3.0481 | 2.6029 | 4.2608 | 4.8060 | 4.5231 | 4.9214 | 1.7762 | H5 | 3.3928 | 3.6276 | 1.0957 | 1.7707 | 2.1783 | 2.5062 | 2.8173 | 2.5368 | 3.1812 | 4.2207 | 4.4033 | 4.7928 | 4.9041 | 1.7771 | C6 | 1.4366 | 1.9699 | 1.5295 | 2.1776 | 2.1783 | 1.0973 | 1.5352 | 2.1514 | 2.1542 | 2.5690 | 2.8526 | 2.8187 | 3.5164 | 2.1690 | H7 | 2.0021 | 2.8172 | 2.1539 | 3.0741 | 2.5062 | 1.0973 | 2.1551 | 2.5217 | 3.0563 | 2.7607 | 2.6009 | 3.0783 | 3.7782 | 2.4928 | C8 | 2.4570 | 2.6785 | 2.5495 | 2.8064 | 2.8173 | 1.5352 | 2.1551 | 1.0984 | 1.1009 | 1.5319 | 2.1795 | 2.1782 | 2.1805 | 3.4959 | H9 | 3.3850 | 3.6404 | 2.7194 | 3.0481 | 2.5368 | 2.1514 | 2.5217 | 1.0984 | 1.7571 | 2.1672 | 2.5151 | 3.0817 | 2.5191 | 3.7350 | H10 | 2.7271 | 2.5403 | 2.7947 | 2.6029 | 3.1812 | 2.1542 | 3.0563 | 1.1009 | 1.7571 | 2.1704 | 3.0859 | 2.5470 | 2.4983 | 3.7827 | C11 | 3.0031 | 3.3653 | 3.9261 | 4.2608 | 4.2207 | 2.5690 | 2.7607 | 1.5319 | 2.1672 | 2.1704 | 1.0965 | 1.0939 | 1.0952 | 4.7302 | H12 | 3.4037 | 4.0015 | 4.2384 | 4.8060 | 4.4033 | 2.8526 | 2.6009 | 2.1795 | 2.5151 | 3.0859 | 1.0965 | 1.7675 | 1.7699 | 4.9290 | H13 | 2.6889 | 2.9874 | 4.2649 | 4.5231 | 4.7928 | 2.8187 | 3.0783 | 2.1782 | 3.0817 | 2.5470 | 1.0939 | 1.7675 | 1.7745 | 4.9319 | H14 | 3.9913 | 4.2013 | 4.7254 | 4.9214 | 4.9041 | 3.5164 | 3.7782 | 2.1805 | 2.5191 | 2.4983 | 1.0952 | 1.7699 | 1.7745 | 5.6288 | H15 | 2.6633 | 2.8988 | 1.0940 | 1.7762 | 1.7771 | 2.1690 | 2.4928 | 3.4959 | 3.7350 | 3.7827 | 4.7302 | 4.9290 | 4.9319 | 5.6288 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C6 | C3 | 110.927 | O1 | C6 | H7 | 103.586 | |
O1 | C6 | C8 | 111.494 | H2 | O1 | C6 | 108.462 | |
C3 | C6 | H7 | 109.056 | C3 | C6 | C8 | 112.583 | |
H4 | C3 | H5 | 107.624 | H4 | C3 | C6 | 110.865 | |
H4 | C3 | H15 | 108.245 | H5 | C3 | C6 | 111.072 | |
H5 | C3 | H15 | 108.495 | C6 | C3 | H15 | 110.433 | |
C6 | C8 | H9 | 108.406 | C6 | C8 | H10 | 108.477 | |
C6 | C8 | C11 | 113.770 | H7 | C6 | C8 | 108.761 | |
C8 | C11 | H12 | 110.948 | C8 | C11 | H13 | 111.004 | |
C8 | C11 | H14 | 111.109 | H9 | C8 | H10 | 106.059 | |
H9 | C8 | C11 | 109.860 | H10 | C8 | C11 | 109.966 | |
H12 | C11 | H13 | 107.602 | H12 | C11 | H14 | 107.716 | |
H13 | C11 | H14 | 108.317 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.506 | -0.709 | ||
2 | H | 0.329 | 0.411 | ||
3 | C | -0.525 | -0.613 | ||
4 | H | 0.138 | 0.138 | ||
5 | H | 0.146 | 0.136 | ||
6 | C | 0.104 | 0.491 | ||
7 | H | 0.128 | 0.042 | ||
8 | C | -0.132 | -0.081 | ||
9 | H | 0.135 | 0.022 | ||
10 | H | 0.131 | 0.030 | ||
11 | C | -0.567 | -0.159 | ||
12 | H | 0.145 | 0.036 | ||
13 | H | 0.168 | 0.047 | ||
14 | H | 0.141 | 0.048 | ||
15 | H | 0.164 | 0.161 |
x | y | z | Total | |
---|---|---|---|---|
-0.174 | -1.498 | 0.963 | 1.789 | |
CHELPG | ||||
AIM | ||||
ESP | -0.174 | -1.463 | 0.954 | 1.755 |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.870 | 0.132 | -0.078 |
y | 0.132 | 7.782 | 0.029 |
z | -0.078 | 0.029 | 7.382 |
<r2> | 148.218 |
---|---|
(<r2>)1/2 | 12.174 |