Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -270.284787 |
Energy at 298.15K | -270.296783 |
Nuclear repulsion energy | 251.613269 |
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 | 3468 | 3346 | 0.53 | |||
2 | A | 3141 | 3031 | 56.79 | |||
3 | A | 3128 | 3018 | 15.00 | |||
4 | A | 3114 | 3005 | 5.28 | |||
5 | A | 3105 | 2996 | 27.36 | |||
6 | A | 3087 | 2979 | 17.49 | |||
7 | A | 3079 | 2971 | 29.11 | |||
8 | A | 3070 | 2962 | 21.04 | |||
9 | A | 3063 | 2956 | 23.83 | |||
10 | A | 2989 | 2884 | 49.03 | |||
11 | A | 1574 | 1518 | 2.86 | |||
12 | A | 1554 | 1500 | 7.65 | |||
13 | A | 1549 | 1494 | 3.41 | |||
14 | A | 1540 | 1486 | 2.08 | |||
15 | A | 1446 | 1395 | 2.34 | |||
16 | A | 1395 | 1346 | 16.22 | |||
17 | A | 1365 | 1318 | 1.27 | |||
18 | A | 1357 | 1309 | 2.59 | |||
19 | A | 1347 | 1300 | 6.61 | |||
20 | A | 1330 | 1283 | 1.58 | |||
21 | A | 1308 | 1262 | 18.25 | |||
22 | A | 1286 | 1241 | 3.64 | |||
23 | A | 1232 | 1188 | 13.67 | |||
24 | A | 1218 | 1176 | 7.34 | |||
25 | A | 1209 | 1166 | 10.61 | |||
26 | A | 1082 | 1044 | 15.19 | |||
27 | A | 1057 | 1020 | 53.03 | |||
28 | A | 1037 | 1001 | 12.59 | |||
29 | A | 1008 | 973 | 1.33 | |||
30 | A | 984 | 950 | 5.71 | |||
31 | A | 942 | 909 | 11.58 | |||
32 | A | 889 | 858 | 0.19 | |||
33 | A | 864 | 833 | 0.20 | |||
34 | A | 828 | 799 | 1.18 | |||
35 | A | 772 | 745 | 3.91 | |||
36 | A | 639 | 617 | 0.67 | |||
37 | A | 541 | 522 | 2.34 | |||
38 | A | 457 | 441 | 10.20 | |||
39 | A | 338 | 326 | 33.83 | |||
40 | A | 307 | 296 | 108.28 | |||
41 | A | 173 | 167 | 1.42 | |||
42 | A | 12 | 12 | 0.24 |
A | B | C |
---|---|---|
0.21091 | 0.09888 | 0.07399 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -2.172 | 1.243 | -0.678 |
H2 | -1.814 | 1.121 | 1.052 |
C3 | -1.497 | 0.794 | 0.055 |
H4 | -2.068 | -1.135 | -0.886 |
H5 | -1.978 | -1.198 | 0.878 |
C6 | -1.507 | -0.781 | -0.017 |
H7 | 0.290 | -1.376 | -1.147 |
H8 | 0.214 | -2.113 | 0.468 |
C9 | -0.010 | -1.211 | -0.107 |
H10 | 0.238 | 2.162 | 0.270 |
H11 | 0.199 | 1.248 | -1.262 |
C12 | -0.020 | 1.201 | -0.189 |
H13 | 0.771 | 0.054 | 1.483 |
C14 | 0.788 | 0.013 | 0.382 |
H15 | 2.655 | 0.690 | 0.188 |
O16 | 2.143 | -0.099 | -0.138 |
H1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | O16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7701 | 1.0931 | 2.3887 | 2.9006 | 2.2305 | 3.6249 | 4.2736 | 3.3195 | 2.7479 | 2.4423 | 2.2073 | 3.8395 | 3.3757 | 4.9355 | 4.5511 | H2 | 1.7701 | 1.0952 | 2.9846 | 2.3311 | 2.2034 | 3.9364 | 3.8609 | 3.1674 | 2.4292 | 3.0692 | 2.1824 | 2.8291 | 2.9058 | 4.5719 | 4.3082 | C3 | 1.0931 | 1.0952 | 2.2206 | 2.2076 | 1.5765 | 3.0573 | 3.3975 | 2.5010 | 2.2197 | 2.1954 | 1.5517 | 2.7799 | 2.4364 | 4.1557 | 3.7531 | H4 | 2.3887 | 2.9846 | 2.2206 | 1.7677 | 1.0933 | 2.3847 | 2.8281 | 2.2017 | 4.1856 | 3.3104 | 3.1839 | 3.8842 | 3.3288 | 5.1761 | 4.4008 | H5 | 2.9006 | 2.3311 | 2.2076 | 1.7677 | 1.0941 | 3.0460 | 2.4104 | 2.2006 | 4.0699 | 3.9119 | 3.2755 | 3.0810 | 3.0600 | 5.0505 | 4.3848 | C6 | 2.2305 | 2.2034 | 1.5765 | 1.0933 | 1.0941 | 2.2043 | 2.2290 | 1.5594 | 3.4331 | 2.9288 | 2.4840 | 2.8524 | 2.4607 | 4.4190 | 3.7151 | H7 | 3.6249 | 3.9364 | 3.0573 | 2.3847 | 3.0460 | 2.2043 | 1.7771 | 1.0953 | 3.8114 | 2.6281 | 2.7671 | 3.0323 | 2.1249 | 3.4124 | 2.4665 | H8 | 4.2736 | 3.8609 | 3.3975 | 2.8281 | 2.4104 | 2.2290 | 1.7771 | 1.0927 | 4.2787 | 3.7798 | 3.3865 | 2.4567 | 2.2035 | 3.7270 | 2.8539 | C9 | 3.3195 | 3.1674 | 2.5010 | 2.2017 | 2.2006 | 1.5594 | 1.0953 | 1.0927 | 3.4026 | 2.7248 | 2.4137 | 2.1770 | 1.5409 | 3.2871 | 2.4239 | H10 | 2.7479 | 2.4292 | 2.2197 | 4.1856 | 4.0699 | 3.4331 | 3.8114 | 4.2787 | 3.4026 | 1.7845 | 1.0953 | 2.4887 | 2.2205 | 2.8315 | 2.9846 | H11 | 2.4423 | 3.0692 | 2.1954 | 3.3104 | 3.9119 | 2.9288 | 2.6281 | 3.7798 | 2.7248 | 1.7845 | 1.0961 | 3.0472 | 2.1384 | 2.9062 | 2.6183 | C12 | 2.2073 | 2.1824 | 1.5517 | 3.1839 | 3.2755 | 2.4840 | 2.7671 | 3.3865 | 2.4137 | 1.0953 | 1.0961 | 2.1763 | 1.5460 | 2.7497 | 2.5244 | H13 | 3.8395 | 2.8291 | 2.7799 | 3.8842 | 3.0810 | 2.8524 | 3.0323 | 2.4567 | 2.1770 | 2.4887 | 3.0472 | 2.1763 | 1.1020 | 2.3728 | 2.1294 | C14 | 3.3757 | 2.9058 | 2.4364 | 3.3288 | 3.0600 | 2.4607 | 2.1249 | 2.2035 | 1.5409 | 2.2205 | 2.1384 | 1.5460 | 1.1020 | 1.9956 | 1.4561 | H15 | 4.9355 | 4.5719 | 4.1557 | 5.1761 | 5.0505 | 4.4190 | 3.4124 | 3.7270 | 3.2871 | 2.8315 | 2.9062 | 2.7497 | 2.3728 | 1.9956 | 0.9952 | O16 | 4.5511 | 4.3082 | 3.7531 | 4.4008 | 4.3848 | 3.7151 | 2.4665 | 2.8539 | 2.4239 | 2.9846 | 2.6183 | 2.5244 | 2.1294 | 1.4561 | 0.9952 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 107.974 | H1 | C3 | C6 | 112.067 | |
H1 | C3 | C12 | 111.977 | H2 | C3 | C6 | 109.803 | |
H2 | C3 | C12 | 109.873 | C3 | C6 | H4 | 111.261 | |
C3 | C6 | H5 | 110.194 | C3 | C6 | C9 | 105.786 | |
C3 | C12 | H10 | 112.844 | C3 | C12 | H11 | 110.847 | |
C3 | C12 | C14 | 103.724 | H4 | C6 | H5 | 107.823 | |
H4 | C6 | C9 | 110.967 | H5 | C6 | C9 | 110.838 | |
C6 | C3 | C12 | 105.132 | C6 | C9 | H7 | 111.059 | |
C6 | C9 | H8 | 113.202 | C6 | C9 | C14 | 105.061 | |
H7 | C9 | H8 | 108.627 | H7 | C9 | C14 | 106.195 | |
H8 | C9 | C14 | 112.470 | C9 | C14 | C12 | 102.875 | |
C9 | C14 | H13 | 109.802 | C9 | C14 | O16 | 107.924 | |
H10 | C12 | H11 | 109.045 | H10 | C12 | C14 | 113.323 | |
H11 | C12 | C14 | 106.836 | C12 | C14 | H13 | 109.399 | |
C12 | C14 | O16 | 114.436 | H13 | C14 | O16 | 111.957 | |
C14 | O16 | H15 | 107.506 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.194 | 0.043 | ||
2 | H | 0.191 | 0.042 | ||
3 | C | -0.383 | -0.044 | ||
4 | H | 0.195 | 0.073 | ||
5 | H | 0.191 | 0.069 | ||
6 | C | -0.382 | -0.201 | ||
7 | H | 0.209 | 0.080 | ||
8 | H | 0.193 | 0.045 | ||
9 | C | -0.372 | -0.099 | ||
10 | H | 0.177 | 0.044 | ||
11 | H | 0.202 | 0.085 | ||
12 | C | -0.398 | -0.211 | ||
13 | H | 0.169 | -0.007 | ||
14 | C | 0.035 | 0.340 | ||
15 | H | 0.330 | 0.394 | ||
16 | O | -0.549 | -0.654 |
x | y | z | Total | |
---|---|---|---|---|
-0.526 | 1.261 | 0.873 | 1.621 | |
CHELPG | ||||
AIM | ||||
ESP | -0.552 | 1.250 | 0.867 | 1.618 |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.243 | 0.304 | -0.013 |
y | 0.304 | 7.600 | 0.118 |
z | -0.013 | 0.118 | 6.772 |
<r2> | 168.655 |
---|---|
(<r2>)1/2 | 12.987 |