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 | -233.614030 |
Energy at 298.15K | -233.625109 |
HF Energy | -233.614030 |
Nuclear repulsion energy | 192.179849 |
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 | 3746 | 3692 | 12.11 | |||
2 | A | 3051 | 3007 | 50.41 | |||
3 | A | 3046 | 3002 | 40.48 | |||
4 | A | 3041 | 2997 | 57.80 | |||
5 | A | 3033 | 2989 | 27.51 | |||
6 | A | 3031 | 2987 | 25.32 | |||
7 | A | 2977 | 2934 | 38.94 | |||
8 | A | 2971 | 2929 | 13.66 | |||
9 | A | 2966 | 2923 | 29.06 | |||
10 | A | 2910 | 2868 | 56.88 | |||
11 | A | 1492 | 1471 | 13.92 | |||
12 | A | 1481 | 1459 | 5.23 | |||
13 | A | 1473 | 1452 | 0.73 | |||
14 | A | 1469 | 1448 | 3.47 | |||
15 | A | 1461 | 1440 | 1.15 | |||
16 | A | 1405 | 1384 | 23.08 | |||
17 | A | 1384 | 1364 | 10.49 | |||
18 | A | 1375 | 1355 | 7.32 | |||
19 | A | 1358 | 1338 | 1.79 | |||
20 | A | 1338 | 1319 | 5.01 | |||
21 | A | 1300 | 1281 | 0.41 | |||
22 | A | 1221 | 1203 | 14.11 | |||
23 | A | 1169 | 1152 | 1.44 | |||
24 | A | 1135 | 1118 | 4.33 | |||
25 | A | 1090 | 1074 | 7.01 | |||
26 | A | 1013 | 998 | 115.52 | |||
27 | A | 950 | 937 | 1.16 | |||
28 | A | 925 | 911 | 8.64 | |||
29 | A | 912 | 899 | 1.75 | |||
30 | A | 889 | 876 | 5.21 | |||
31 | A | 797 | 785 | 6.74 | |||
32 | A | 481 | 474 | 5.82 | |||
33 | A | 414 | 408 | 1.12 | |||
34 | A | 355 | 350 | 1.25 | |||
35 | A | 284 | 280 | 91.36 | |||
36 | A | 252 | 248 | 15.23 | |||
37 | A | 240 | 237 | 22.39 | |||
38 | A | 215 | 212 | 0.43 | |||
39 | A | 108 | 107 | 3.36 |
A | B | C |
---|---|---|
0.25026 | 0.11570 | 0.08712 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.451 | 0.005 | -0.349 |
C2 | -0.782 | -0.692 | 0.243 |
C3 | 1.716 | -0.780 | 0.024 |
C4 | 0.553 | 1.465 | 0.108 |
O5 | -2.032 | -0.112 | -0.152 |
H6 | 0.337 | -0.009 | -1.442 |
H7 | 1.659 | -1.819 | -0.323 |
H8 | 2.607 | -0.325 | -0.423 |
H9 | 1.860 | -0.797 | 1.112 |
H10 | -0.312 | 2.057 | -0.215 |
H11 | 0.624 | 1.527 | 1.203 |
H12 | 1.445 | 1.945 | -0.311 |
H13 | -0.823 | -1.729 | -0.106 |
H14 | -0.692 | -0.714 | 1.344 |
H15 | -2.074 | 0.776 | 0.224 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5350 | 1.5341 | 1.5334 | 2.4941 | 1.0995 | 2.1873 | 2.1818 | 2.1820 | 2.1935 | 2.1806 | 2.1805 | 2.1657 | 2.1657 | 2.7022 | C2 | 1.5350 | 2.5088 | 2.5400 | 1.4336 | 2.1350 | 2.7476 | 3.4730 | 2.7833 | 2.8257 | 2.7966 | 3.4955 | 1.0955 | 1.1048 | 1.9556 | C3 | 1.5341 | 2.5088 | 2.5294 | 3.8111 | 2.1551 | 1.0966 | 1.0958 | 1.0980 | 3.4950 | 2.8112 | 2.7593 | 2.7137 | 2.7470 | 4.1018 | C4 | 1.5334 | 2.5400 | 2.5294 | 3.0399 | 2.1504 | 3.4915 | 2.7749 | 2.7980 | 1.0969 | 1.0988 | 1.0958 | 3.4847 | 2.7976 | 2.7187 | O5 | 2.4941 | 1.4336 | 3.8111 | 3.0399 | 2.6997 | 4.0703 | 4.6518 | 4.1493 | 2.7693 | 3.4032 | 4.0433 | 2.0195 | 2.0966 | 0.9660 | H6 | 1.0995 | 2.1350 | 2.1551 | 2.1504 | 2.6997 | 2.5048 | 2.5083 | 3.0765 | 2.4893 | 3.0724 | 2.5157 | 2.4679 | 3.0528 | 3.0346 | H7 | 2.1873 | 2.7476 | 1.0966 | 3.4915 | 4.0703 | 2.5048 | 1.7722 | 1.7737 | 4.3492 | 3.8200 | 3.7703 | 2.4934 | 3.0869 | 4.5793 | H8 | 2.1818 | 3.4730 | 1.0958 | 2.7749 | 4.6518 | 2.5083 | 1.7722 | 1.7707 | 3.7725 | 3.1621 | 2.5526 | 3.7201 | 3.7626 | 4.8519 | H9 | 2.1820 | 2.7833 | 1.0980 | 2.7980 | 4.1493 | 3.0765 | 1.7737 | 1.7707 | 3.8235 | 2.6330 | 3.1169 | 3.0909 | 2.5643 | 4.3288 | H10 | 2.1935 | 2.8257 | 3.4950 | 1.0969 | 2.7693 | 2.4893 | 4.3492 | 3.7725 | 3.8235 | 1.7798 | 1.7625 | 3.8220 | 3.2020 | 2.2224 | H11 | 2.1806 | 2.7966 | 2.8112 | 1.0988 | 3.4032 | 3.0724 | 3.8200 | 3.1621 | 2.6330 | 1.7798 | 1.7717 | 3.7962 | 2.6030 | 2.9670 | H12 | 2.1805 | 3.4955 | 2.7593 | 1.0958 | 4.0433 | 2.5157 | 3.7703 | 2.5526 | 3.1169 | 1.7625 | 1.7717 | 4.3230 | 3.7918 | 3.7464 | H13 | 2.1657 | 1.0955 | 2.7137 | 3.4847 | 2.0195 | 2.4679 | 2.4934 | 3.7201 | 3.0909 | 3.8220 | 3.7962 | 4.3230 | 1.7747 | 2.8197 | H14 | 2.1657 | 1.1048 | 2.7470 | 2.7976 | 2.0966 | 3.0528 | 3.0869 | 3.7626 | 2.5643 | 3.2020 | 2.6030 | 3.7918 | 1.7747 | 2.3202 | H15 | 2.7022 | 1.9556 | 4.1018 | 2.7187 | 0.9660 | 3.0346 | 4.5793 | 4.8519 | 4.3288 | 2.2224 | 2.9670 | 3.7464 | 2.8197 | 2.3202 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O5 | 114.274 | C1 | C2 | H13 | 109.705 | |
C1 | C2 | H14 | 109.169 | C1 | C3 | H7 | 111.411 | |
C1 | C3 | H8 | 111.018 | C1 | C3 | H9 | 110.902 | |
C1 | C4 | H10 | 111.936 | C1 | C4 | H11 | 110.794 | |
C1 | C4 | H12 | 110.965 | C2 | C1 | C3 | 109.660 | |
C2 | C1 | C4 | 111.746 | C2 | C1 | H6 | 107.109 | |
C2 | O5 | H15 | 107.576 | C3 | C1 | C4 | 111.091 | |
C3 | C1 | H6 | 108.708 | C4 | C1 | H6 | 108.393 | |
O5 | C2 | H13 | 105.194 | O5 | C2 | H14 | 110.711 | |
H7 | C3 | H8 | 107.872 | H7 | C3 | H9 | 107.843 | |
H8 | C3 | H9 | 107.635 | H10 | C4 | H11 | 108.305 | |
H10 | C4 | H12 | 106.989 | H11 | C4 | H12 | 107.667 | |
H13 | C2 | H14 | 107.526 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.043 | |||
2 | C | -0.088 | |||
3 | C | -0.352 | |||
4 | C | -0.381 | |||
5 | O | -0.354 | |||
6 | H | 0.108 | |||
7 | H | 0.115 | |||
8 | H | 0.116 | |||
9 | H | 0.101 | |||
10 | H | 0.106 | |||
11 | H | 0.105 | |||
12 | H | 0.119 | |||
13 | H | 0.109 | |||
14 | H | 0.085 | |||
15 | H | 0.255 |
x | y | z | Total | |
---|---|---|---|---|
1.354 | 0.786 | 0.723 | 1.724 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.715 | -0.180 | 0.003 |
y | -0.180 | 8.496 | 0.003 |
z | 0.003 | 0.003 | 7.419 |
<r2> | 146.505 |
---|---|
(<r2>)1/2 | 12.104 |