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 | -271.645430 |
Energy at 298.15K | -271.657300 |
Nuclear repulsion energy | 251.545485 |
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 | 3662 | 3642 | 6.70 | |||
2 | A | 3030 | 3014 | 69.80 | |||
3 | A | 3014 | 2998 | 19.95 | |||
4 | A | 3002 | 2986 | 18.21 | |||
5 | A | 3000 | 2983 | 36.62 | |||
6 | A | 2985 | 2968 | 41.94 | |||
7 | A | 2973 | 2957 | 25.91 | |||
8 | A | 2957 | 2941 | 31.10 | |||
9 | A | 2953 | 2937 | 26.37 | |||
10 | A | 2869 | 2853 | 54.57 | |||
11 | A | 1479 | 1471 | 1.17 | |||
12 | A | 1457 | 1449 | 1.89 | |||
13 | A | 1455 | 1447 | 0.64 | |||
14 | A | 1450 | 1442 | 0.64 | |||
15 | A | 1385 | 1377 | 4.97 | |||
16 | A | 1337 | 1329 | 23.27 | |||
17 | A | 1302 | 1294 | 1.31 | |||
18 | A | 1291 | 1284 | 2.28 | |||
19 | A | 1279 | 1272 | 3.73 | |||
20 | A | 1256 | 1250 | 14.61 | |||
21 | A | 1249 | 1242 | 0.04 | |||
22 | A | 1223 | 1217 | 16.77 | |||
23 | A | 1180 | 1173 | 2.56 | |||
24 | A | 1156 | 1150 | 2.44 | |||
25 | A | 1151 | 1145 | 9.30 | |||
26 | A | 1048 | 1042 | 53.38 | |||
27 | A | 1030 | 1025 | 29.29 | |||
28 | A | 998 | 993 | 10.47 | |||
29 | A | 971 | 966 | 0.20 | |||
30 | A | 936 | 931 | 10.20 | |||
31 | A | 913 | 908 | 5.01 | |||
32 | A | 863 | 859 | 0.06 | |||
33 | A | 846 | 841 | 0.21 | |||
34 | A | 791 | 786 | 2.04 | |||
35 | A | 758 | 754 | 0.46 | |||
36 | A | 592 | 589 | 0.62 | |||
37 | A | 521 | 518 | 3.31 | |||
38 | A | 454 | 451 | 6.65 | |||
39 | A | 349 | 347 | 11.45 | |||
40 | A | 274 | 272 | 91.62 | |||
41 | A | 187 | 186 | 0.59 | |||
42 | A | 40 | 39 | 0.14 |
A | B | C |
---|---|---|
0.20869 | 0.09936 | 0.07423 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 2.230 | -1.325 | -0.480 |
H2 | 1.709 | -0.999 | 1.179 |
C3 | 1.484 | -0.784 | 0.121 |
H4 | 1.886 | 0.979 | -1.139 |
H5 | 2.173 | 1.275 | 0.576 |
C6 | 1.505 | 0.759 | -0.130 |
H7 | -0.367 | 1.615 | -0.956 |
H8 | -0.110 | 2.036 | 0.744 |
C9 | 0.018 | 1.234 | 0.003 |
H10 | -0.249 | -2.181 | 0.226 |
H11 | -0.136 | -1.248 | -1.290 |
C12 | 0.030 | -1.203 | -0.199 |
H13 | -0.861 | -0.130 | 1.474 |
C14 | -0.807 | -0.028 | 0.370 |
H15 | -2.630 | -0.688 | 0.094 |
O16 | -2.128 | 0.100 | -0.177 |
H1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | O16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7697 | 1.1002 | 2.4211 | 2.8062 | 2.2344 | 3.9514 | 4.2748 | 3.4167 | 2.7163 | 2.5022 | 2.2217 | 3.8476 | 3.4098 | 4.9355 | 4.5954 | H2 | 1.7697 | 1.1035 | 3.0534 | 2.3979 | 2.2023 | 3.9627 | 3.5659 | 3.0381 | 2.4775 | 3.0921 | 2.1817 | 2.7289 | 2.8153 | 4.4837 | 4.2155 | C3 | 1.1002 | 1.1035 | 2.2046 | 2.2182 | 1.5641 | 3.2156 | 3.2993 | 2.4970 | 2.2280 | 2.1972 | 1.5464 | 2.7853 | 2.4248 | 4.1152 | 3.7304 | H4 | 2.4211 | 3.0534 | 2.2046 | 1.7638 | 1.1010 | 2.3486 | 2.9411 | 2.2047 | 4.0511 | 3.0123 | 3.0157 | 3.9510 | 3.2475 | 4.9701 | 4.2210 | H5 | 2.8062 | 2.3979 | 2.2182 | 1.7638 | 1.1002 | 2.9854 | 2.4128 | 2.2299 | 4.2340 | 3.8952 | 3.3660 | 3.4616 | 3.2583 | 5.2109 | 4.5214 | C6 | 2.2344 | 2.2023 | 1.5641 | 1.1010 | 1.1002 | 2.2174 | 2.2367 | 1.5662 | 3.4420 | 2.8399 | 2.4558 | 2.9937 | 2.4926 | 4.3867 | 3.6924 | H7 | 3.9514 | 3.9627 | 3.2156 | 2.3486 | 2.9854 | 2.2174 | 1.7698 | 1.1014 | 3.9773 | 2.8913 | 2.9446 | 3.0323 | 2.1567 | 3.3953 | 2.4502 | H8 | 4.2748 | 3.5659 | 3.2993 | 2.9411 | 2.4128 | 2.2367 | 1.7698 | 1.0996 | 4.2512 | 3.8627 | 3.3766 | 2.4062 | 2.2106 | 3.7676 | 2.9441 | C9 | 3.4167 | 3.0381 | 2.4970 | 2.2047 | 2.2299 | 1.5662 | 1.1014 | 1.0996 | 3.4325 | 2.8024 | 2.4452 | 2.1903 | 1.5517 | 3.2736 | 2.4340 | H10 | 2.7163 | 2.4775 | 2.2280 | 4.0511 | 4.2340 | 3.4420 | 3.9773 | 4.2512 | 3.4325 | 1.7833 | 1.1021 | 2.4780 | 2.2284 | 2.8136 | 2.9826 | H11 | 2.5022 | 3.0921 | 2.1972 | 3.0123 | 3.8952 | 2.8399 | 2.8913 | 3.8627 | 2.8024 | 1.7833 | 1.1042 | 3.0684 | 2.1660 | 2.9065 | 2.6500 | C12 | 2.2217 | 2.1817 | 1.5464 | 3.0157 | 3.3660 | 2.4558 | 2.9446 | 3.3766 | 2.4452 | 1.1021 | 1.1042 | 2.1783 | 1.5503 | 2.7252 | 2.5209 | H13 | 3.8476 | 2.7289 | 2.7853 | 3.9510 | 3.4616 | 2.9937 | 3.0323 | 2.4062 | 2.1903 | 2.4780 | 3.0684 | 2.1783 | 1.1104 | 2.3127 | 2.0941 | C14 | 3.4098 | 2.8153 | 2.4248 | 3.2475 | 3.2583 | 2.4926 | 2.1567 | 2.2106 | 1.5517 | 2.2284 | 2.1660 | 1.5503 | 1.1104 | 1.9589 | 1.4359 | H15 | 4.9355 | 4.4837 | 4.1152 | 4.9701 | 5.2109 | 4.3867 | 3.3953 | 3.7676 | 3.2736 | 2.8136 | 2.9065 | 2.7252 | 2.3127 | 1.9589 | 0.9729 | O16 | 4.5954 | 4.2155 | 3.7304 | 4.2210 | 4.5214 | 3.6924 | 2.4502 | 2.9441 | 2.4340 | 2.9826 | 2.6500 | 2.5209 | 2.0941 | 1.4359 | 0.9729 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 106.842 | H1 | C3 | C6 | 112.834 | |
H1 | C3 | C12 | 113.085 | H2 | C3 | C6 | 110.101 | |
H2 | C3 | C12 | 109.712 | C3 | C6 | H4 | 110.421 | |
C3 | C6 | H5 | 111.542 | C3 | C6 | C9 | 105.821 | |
C3 | C12 | H10 | 113.483 | C3 | C12 | H11 | 110.882 | |
C3 | C12 | C14 | 103.080 | H4 | C6 | H5 | 106.507 | |
H4 | C6 | C9 | 110.283 | H5 | C6 | C9 | 112.328 | |
C6 | C3 | C12 | 104.280 | C6 | C9 | H7 | 111.258 | |
C6 | C9 | H8 | 112.916 | C6 | C9 | C14 | 106.154 | |
H7 | C9 | H8 | 107.047 | H7 | C9 | C14 | 107.546 | |
H8 | C9 | C14 | 111.848 | C9 | C14 | C12 | 104.047 | |
C9 | C14 | H13 | 109.615 | C9 | C14 | O16 | 109.051 | |
H10 | C12 | H11 | 107.856 | H10 | C12 | C14 | 113.235 | |
H11 | C12 | C14 | 108.190 | C12 | C14 | H13 | 108.783 | |
C12 | C14 | O16 | 115.117 | H13 | C14 | O16 | 110.002 | |
C14 | O16 | H15 | 107.259 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.077 | |||
2 | H | 0.081 | |||
3 | C | -0.164 | |||
4 | H | 0.084 | |||
5 | H | 0.078 | |||
6 | C | -0.167 | |||
7 | H | 0.093 | |||
8 | H | 0.080 | |||
9 | C | -0.163 | |||
10 | H | 0.064 | |||
11 | H | 0.084 | |||
12 | C | -0.198 | |||
13 | H | 0.042 | |||
14 | C | 0.140 | |||
15 | H | 0.260 | |||
16 | O | -0.390 |
x | y | z | Total | |
---|---|---|---|---|
0.431 | -1.066 | 0.666 | 1.329 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.324 | 0.233 | -0.017 |
y | 0.233 | 8.665 | -0.055 |
z | -0.017 | -0.055 | 7.629 |
<r2> | 168.698 |
---|---|
(<r2>)1/2 | 12.988 |