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 | -271.696714 |
Energy at 298.15K | |
HF Energy | -271.696714 |
Nuclear repulsion energy | 253.325799 |
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 | 3763 | 3714 | 16.91 | |||
2 | A | 3050 | 3011 | 80.02 | |||
3 | A | 3036 | 2997 | 20.36 | |||
4 | A | 3023 | 2984 | 15.62 | |||
5 | A | 3019 | 2979 | 44.41 | |||
6 | A | 3000 | 2961 | 45.09 | |||
7 | A | 2990 | 2951 | 32.09 | |||
8 | A | 2977 | 2938 | 28.94 | |||
9 | A | 2972 | 2933 | 35.35 | |||
10 | A | 2899 | 2861 | 48.70 | |||
11 | A | 1490 | 1470 | 2.66 | |||
12 | A | 1467 | 1448 | 4.68 | |||
13 | A | 1465 | 1446 | 2.00 | |||
14 | A | 1458 | 1439 | 1.31 | |||
15 | A | 1386 | 1368 | 3.56 | |||
16 | A | 1343 | 1325 | 22.45 | |||
17 | A | 1305 | 1288 | 0.05 | |||
18 | A | 1298 | 1281 | 3.31 | |||
19 | A | 1287 | 1270 | 4.47 | |||
20 | A | 1270 | 1253 | 4.71 | |||
21 | A | 1249 | 1233 | 4.61 | |||
22 | A | 1233 | 1217 | 12.74 | |||
23 | A | 1181 | 1166 | 4.96 | |||
24 | A | 1167 | 1152 | 12.44 | |||
25 | A | 1163 | 1148 | 3.42 | |||
26 | A | 1057 | 1043 | 38.99 | |||
27 | A | 1044 | 1031 | 59.14 | |||
28 | A | 1013 | 1000 | 14.98 | |||
29 | A | 971 | 959 | 0.38 | |||
30 | A | 947 | 935 | 9.01 | |||
31 | A | 930 | 918 | 6.52 | |||
32 | A | 873 | 862 | 0.06 | |||
33 | A | 857 | 846 | 0.03 | |||
34 | A | 798 | 788 | 1.57 | |||
35 | A | 757 | 748 | 0.90 | |||
36 | A | 606 | 598 | 0.44 | |||
37 | A | 526 | 519 | 5.96 | |||
38 | A | 461 | 455 | 5.79 | |||
39 | A | 353 | 348 | 10.23 | |||
40 | A | 257 | 253 | 101.30 | |||
41 | A | 182 | 179 | 0.85 | |||
42 | A | 21i | 21i | 0.14 |
A | B | C |
---|---|---|
0.21313 | 0.10037 | 0.07502 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -2.200 | 1.303 | -0.526 |
H2 | -1.702 | 1.058 | 1.144 |
C3 | -1.469 | 0.791 | 0.106 |
H4 | -1.991 | -1.034 | -1.005 |
H5 | -2.078 | -1.227 | 0.737 |
C6 | -1.504 | -0.756 | -0.066 |
H7 | 0.303 | -1.500 | -1.071 |
H8 | 0.162 | -2.075 | 0.590 |
C9 | -0.022 | -1.218 | -0.064 |
H10 | 0.268 | 2.158 | 0.203 |
H11 | 0.144 | 1.223 | -1.301 |
C12 | -0.021 | 1.188 | -0.217 |
H13 | 0.803 | 0.092 | 1.455 |
C14 | 0.789 | 0.015 | 0.355 |
H15 | 2.623 | 0.675 | 0.162 |
O16 | 2.128 | -0.099 | -0.134 |
H1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | O16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7596 | 1.0937 | 2.3945 | 2.8307 | 2.2216 | 3.7972 | 4.2697 | 3.3631 | 2.7117 | 2.4696 | 2.2036 | 3.7962 | 3.3714 | 4.9115 | 4.5662 | H2 | 1.7596 | 1.0964 | 3.0133 | 2.3518 | 2.1899 | 3.9339 | 3.6876 | 3.0764 | 2.4447 | 3.0682 | 2.1668 | 2.7036 | 2.8139 | 4.4518 | 4.2008 | C3 | 1.0937 | 1.0964 | 2.1998 | 2.2005 | 1.5572 | 3.1269 | 3.3325 | 2.4817 | 2.2124 | 2.1839 | 1.5357 | 2.7334 | 2.4003 | 4.0936 | 3.7135 | H4 | 2.3945 | 3.0133 | 2.1998 | 1.7552 | 1.0940 | 2.3419 | 2.8743 | 2.1901 | 4.0926 | 3.1207 | 3.0721 | 3.8900 | 3.2674 | 5.0562 | 4.3129 | H5 | 2.8307 | 2.3518 | 2.2005 | 1.7552 | 1.0939 | 3.0023 | 2.3992 | 2.2064 | 4.1529 | 3.8852 | 3.3125 | 3.2495 | 3.1476 | 5.1032 | 4.4412 | C6 | 2.2216 | 2.1899 | 1.5572 | 1.0940 | 1.0939 | 2.1975 | 2.2232 | 1.5520 | 3.4208 | 2.8561 | 2.4493 | 2.8909 | 2.4550 | 4.3732 | 3.6916 | H7 | 3.7972 | 3.9339 | 3.1269 | 2.3419 | 3.0023 | 2.1975 | 1.7632 | 1.0956 | 3.8736 | 2.7377 | 2.8390 | 3.0284 | 2.1365 | 3.4102 | 2.4846 | H8 | 4.2697 | 3.6876 | 3.3325 | 2.8743 | 2.3992 | 2.2232 | 1.7632 | 1.0932 | 4.2512 | 3.8015 | 3.3655 | 2.4201 | 2.1942 | 3.7144 | 2.8801 | C9 | 3.3631 | 3.0764 | 2.4817 | 2.1901 | 2.2064 | 1.5520 | 1.0956 | 1.0932 | 3.3984 | 2.7417 | 2.4104 | 2.1695 | 1.5337 | 3.2598 | 2.4251 | H10 | 2.7117 | 2.4447 | 2.2124 | 4.0926 | 4.1529 | 3.4208 | 3.8736 | 4.2512 | 3.3984 | 1.7753 | 1.0957 | 2.4738 | 2.2102 | 2.7828 | 2.9436 | H11 | 2.4696 | 3.0682 | 2.1839 | 3.1207 | 3.8852 | 2.8561 | 2.7377 | 3.8015 | 2.7417 | 1.7753 | 1.0975 | 3.0517 | 2.1488 | 2.9300 | 2.6547 | C12 | 2.2036 | 2.1668 | 1.5357 | 3.0721 | 3.3125 | 2.4493 | 2.8390 | 3.3655 | 2.4104 | 1.0957 | 1.0975 | 2.1623 | 1.5354 | 2.7194 | 2.5062 | H13 | 3.7962 | 2.7036 | 2.7334 | 3.8900 | 3.2495 | 2.8909 | 3.0284 | 2.4201 | 2.1695 | 2.4738 | 3.0517 | 2.1623 | 1.1037 | 2.3071 | 2.0782 | C14 | 3.3714 | 2.8139 | 2.4003 | 3.2674 | 3.1476 | 2.4550 | 2.1365 | 2.1942 | 1.5337 | 2.2102 | 2.1488 | 1.5354 | 1.1037 | 1.9584 | 1.4304 | H15 | 4.9115 | 4.4518 | 4.0936 | 5.0562 | 5.1032 | 4.3732 | 3.4102 | 3.7144 | 3.2598 | 2.7828 | 2.9300 | 2.7194 | 2.3071 | 1.9584 | 0.9643 | O16 | 4.5662 | 4.2008 | 3.7135 | 4.3129 | 4.4412 | 3.6916 | 2.4846 | 2.8801 | 2.4251 | 2.9436 | 2.6547 | 2.5062 | 2.0782 | 1.4304 | 0.9643 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 106.643 | H1 | C3 | C6 | 112.632 | |
H1 | C3 | C12 | 112.382 | H2 | C3 | C6 | 110.052 | |
H2 | C3 | C12 | 109.905 | C3 | C6 | H4 | 111.644 | |
C3 | C6 | H5 | 110.589 | C3 | C6 | C9 | 105.933 | |
C3 | C12 | H10 | 113.300 | C3 | C12 | H11 | 110.953 | |
C3 | C12 | C14 | 103.353 | H4 | C6 | H5 | 106.496 | |
H4 | C6 | C9 | 111.081 | H5 | C6 | C9 | 111.179 | |
C6 | C3 | C12 | 105.260 | C6 | C9 | H7 | 110.953 | |
C6 | C9 | H8 | 113.477 | C6 | C9 | C14 | 104.949 | |
H7 | C9 | H8 | 107.355 | H7 | C9 | C14 | 107.259 | |
H8 | C9 | C14 | 112.725 | C9 | C14 | C12 | 103.073 | |
C9 | C14 | H13 | 109.436 | C9 | C14 | O16 | 110.237 | |
H10 | C12 | H11 | 107.855 | H10 | C12 | C14 | 113.463 | |
H11 | C12 | C14 | 107.794 | C12 | C14 | H13 | 109.015 | |
C12 | C14 | O16 | 115.358 | H13 | C14 | O16 | 109.472 | |
C14 | O16 | H15 | 108.518 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.107 | |||
2 | H | 0.135 | |||
3 | C | -0.287 | |||
4 | H | 0.121 | |||
5 | H | 0.120 | |||
6 | C | -0.268 | |||
7 | H | 0.129 | |||
8 | H | 0.106 | |||
9 | C | -0.225 | |||
10 | H | 0.098 | |||
11 | H | 0.136 | |||
12 | C | -0.213 | |||
13 | H | 0.110 | |||
14 | C | 0.353 | |||
15 | H | 0.210 | |||
16 | O | -0.635 |
x | y | z | Total | |
---|---|---|---|---|
-0.706 | 1.143 | 0.776 | 1.552 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.713 | 0.115 | -0.053 |
y | 0.115 | 10.008 | 0.018 |
z | -0.053 | 0.018 | 8.643 |
<r2> | 167.394 |
---|---|
(<r2>)1/2 | 12.938 |