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 | -44.546510 |
Energy at 298.15K | -44.557603 |
Nuclear repulsion energy | 110.764361 |
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 | 3629 | 3536 | 6.33 | |||
2 | A | 3092 | 3013 | 57.02 | |||
3 | A | 3090 | 3011 | 32.03 | |||
4 | A | 3069 | 2991 | 133.68 | |||
5 | A | 3063 | 2985 | 13.91 | |||
6 | A | 3038 | 2961 | 8.16 | |||
7 | A | 3010 | 2933 | 26.98 | |||
8 | A | 2987 | 2911 | 30.29 | |||
9 | A | 2978 | 2902 | 47.41 | |||
10 | A | 2960 | 2885 | 31.88 | |||
11 | A | 1530 | 1491 | 9.38 | |||
12 | A | 1517 | 1478 | 13.24 | |||
13 | A | 1516 | 1477 | 0.87 | |||
14 | A | 1512 | 1473 | 8.22 | |||
15 | A | 1502 | 1463 | 0.51 | |||
16 | A | 1429 | 1393 | 9.45 | |||
17 | A | 1426 | 1390 | 8.88 | |||
18 | A | 1401 | 1365 | 31.60 | |||
19 | A | 1389 | 1354 | 4.02 | |||
20 | A | 1332 | 1298 | 2.20 | |||
21 | A | 1324 | 1290 | 5.90 | |||
22 | A | 1251 | 1219 | 7.01 | |||
23 | A | 1183 | 1153 | 9.08 | |||
24 | A | 1135 | 1106 | 17.68 | |||
25 | A | 1074 | 1046 | 63.85 | |||
26 | A | 1036 | 1009 | 3.56 | |||
27 | A | 1009 | 983 | 16.73 | |||
28 | A | 985 | 959 | 19.69 | |||
29 | A | 899 | 876 | 26.21 | |||
30 | A | 816 | 796 | 10.24 | |||
31 | A | 764 | 744 | 3.12 | |||
32 | A | 482 | 470 | 13.36 | |||
33 | A | 448 | 436 | 9.85 | |||
34 | A | 362 | 353 | 11.39 | |||
35 | A | 264 | 258 | 136.24 | |||
36 | A | 249 | 242 | 1.67 | |||
37 | A | 222 | 216 | 14.09 | |||
38 | A | 209 | 203 | 0.13 | |||
39 | A | 113 | 110 | 0.24 |
A | B | C |
---|---|---|
0.25524 | 0.11104 | 0.08601 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.536 | 1.448 | 0.026 |
H2 | -0.711 | 1.527 | 0.989 |
C3 | -1.824 | -0.677 | -0.019 |
H4 | -1.983 | -0.722 | 1.070 |
H5 | -1.843 | -1.706 | -0.404 |
C6 | -0.482 | 0.014 | -0.350 |
H7 | -0.341 | 0.049 | -1.438 |
C8 | 0.738 | -0.681 | 0.309 |
H9 | 0.715 | -1.751 | 0.050 |
H10 | 0.623 | -0.624 | 1.405 |
C11 | 2.094 | -0.063 | -0.113 |
H12 | 2.269 | -0.197 | -1.190 |
H13 | 2.108 | 1.013 | 0.096 |
H14 | 2.928 | -0.534 | 0.425 |
H15 | -2.656 | -0.121 | -0.467 |
O1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9824 | 2.4851 | 2.8095 | 3.4410 | 1.4841 | 2.0340 | 2.4969 | 3.4354 | 2.7455 | 3.0362 | 3.4713 | 2.6802 | 4.0107 | 2.6832 | H2 | 0.9824 | 2.6668 | 2.5852 | 3.6978 | 2.0339 | 2.8655 | 2.7270 | 3.6964 | 2.5647 | 3.4072 | 4.0741 | 3.0013 | 4.2199 | 2.9360 | C3 | 2.4851 | 2.6668 | 1.1010 | 1.0989 | 1.5444 | 2.1769 | 2.5824 | 2.7576 | 2.8311 | 3.9668 | 4.2836 | 4.2811 | 4.7745 | 1.0963 | H4 | 2.8095 | 2.5852 | 1.1010 | 1.7770 | 2.1925 | 3.0947 | 2.8255 | 3.0624 | 2.6289 | 4.2960 | 4.8433 | 4.5492 | 4.9567 | 1.7818 | H5 | 3.4410 | 3.6978 | 1.0989 | 1.7770 | 2.1930 | 2.5308 | 2.8666 | 2.5979 | 3.2435 | 4.2759 | 4.4496 | 4.8220 | 4.9819 | 1.7825 | C6 | 1.4841 | 2.0339 | 1.5444 | 2.1925 | 2.1930 | 1.0975 | 1.5506 | 2.1696 | 2.1695 | 2.5884 | 2.8841 | 2.8121 | 3.5397 | 2.1809 | H7 | 2.0340 | 2.8655 | 2.1769 | 3.0947 | 2.5308 | 1.0975 | 2.1783 | 2.5628 | 3.0760 | 2.7741 | 2.6325 | 3.0458 | 3.8068 | 2.5163 | C8 | 2.4969 | 2.7270 | 2.5824 | 2.8255 | 2.8666 | 1.5506 | 2.1783 | 1.1017 | 1.1040 | 1.5490 | 2.1963 | 2.1893 | 2.1981 | 3.5259 | H9 | 3.4354 | 3.6964 | 2.7576 | 3.0624 | 2.5979 | 2.1696 | 2.5628 | 1.1017 | 1.7655 | 2.1865 | 2.5234 | 3.0963 | 2.5535 | 3.7799 | H10 | 2.7455 | 2.5647 | 2.8311 | 2.6289 | 3.2435 | 2.1695 | 3.0760 | 1.1040 | 1.7655 | 2.1875 | 3.1028 | 2.5694 | 2.5069 | 3.8086 | C11 | 3.0362 | 3.4072 | 3.9668 | 4.2960 | 4.2759 | 2.5884 | 2.7741 | 1.5490 | 2.1865 | 2.1875 | 1.0995 | 1.0961 | 1.0984 | 4.7636 | H12 | 3.4713 | 4.0741 | 4.2836 | 4.8433 | 4.4496 | 2.8841 | 2.6325 | 2.1963 | 2.5234 | 3.1028 | 1.0995 | 1.7731 | 1.7764 | 4.9779 | H13 | 2.6802 | 3.0013 | 4.2811 | 4.5492 | 4.8220 | 2.8121 | 3.0458 | 2.1893 | 3.0963 | 2.5694 | 1.0961 | 1.7731 | 1.7818 | 4.9293 | H14 | 4.0107 | 4.2199 | 4.7745 | 4.9567 | 4.9819 | 3.5397 | 3.8068 | 2.1981 | 2.5535 | 2.5069 | 1.0984 | 1.7764 | 1.7818 | 5.6697 | H15 | 2.6832 | 2.9360 | 1.0963 | 1.7818 | 1.7825 | 2.1809 | 2.5163 | 3.5259 | 3.7799 | 3.8086 | 4.7636 | 4.9779 | 4.9293 | 5.6697 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C6 | C3 | 110.269 | O1 | C6 | H7 | 102.950 | |
O1 | C6 | C8 | 110.714 | H2 | O1 | C6 | 109.410 | |
C3 | C6 | H7 | 109.814 | C3 | C6 | C8 | 113.108 | |
H4 | C3 | H5 | 107.759 | H4 | C3 | C6 | 110.841 | |
H4 | C3 | H15 | 108.362 | H5 | C3 | C6 | 111.008 | |
H5 | C3 | H15 | 108.580 | C6 | C3 | H15 | 110.199 | |
C6 | C8 | H9 | 108.594 | C6 | C8 | H10 | 108.455 | |
C6 | C8 | C11 | 113.252 | H7 | C6 | C8 | 109.504 | |
C8 | C11 | H12 | 110.906 | C8 | C11 | H13 | 110.551 | |
C8 | C11 | H14 | 111.119 | H9 | C8 | H10 | 106.342 | |
H9 | C8 | C11 | 110.004 | H10 | C8 | C11 | 109.946 | |
H12 | C11 | H13 | 107.718 | H12 | C11 | H14 | 107.849 | |
H13 | C11 | H14 | 108.578 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.467 | |||
2 | H | 0.318 | |||
3 | C | -0.500 | |||
4 | H | 0.127 | |||
5 | H | 0.142 | |||
6 | C | 0.092 | |||
7 | H | 0.132 | |||
8 | C | -0.228 | |||
9 | H | 0.125 | |||
10 | H | 0.109 | |||
11 | C | -0.461 | |||
12 | H | 0.138 | |||
13 | H | 0.160 | |||
14 | H | 0.142 | |||
15 | H | 0.170 |
x | y | z | Total | |
---|---|---|---|---|
-0.220 | -1.713 | 1.113 | 2.055 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.390 | 0.089 | -0.084 |
y | 0.089 | 7.552 | 0.156 |
z | -0.084 | 0.156 | 7.422 |
<r2> | 126.896 |
---|---|
(<r2>)1/2 | 11.265 |