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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -311.232631 |
Energy at 298.15K | -311.250138 |
HF Energy | -311.232631 |
Nuclear repulsion energy | 412.027639 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3104 | 2981 | 0.00 | |||
2 | A1 | 3097 | 2974 | 0.00 | |||
3 | A1 | 3069 | 2948 | 0.00 | |||
4 | A1 | 1574 | 1512 | 0.00 | |||
5 | A1 | 1377 | 1323 | 0.00 | |||
6 | A1 | 1306 | 1254 | 0.00 | |||
7 | A1 | 1059 | 1017 | 0.00 | |||
8 | A1 | 955 | 917 | 0.00 | |||
9 | A1 | 807 | 775 | 0.00 | |||
10 | A1 | 640 | 614 | 0.00 | |||
11 | A1 | 76 | 73 | 0.00 | |||
12 | A2 | 3122 | 2999 | 2.47 | |||
13 | A2 | 3091 | 2969 | 116.15 | |||
14 | A2 | 3059 | 2938 | 28.18 | |||
15 | A2 | 1547 | 1486 | 7.13 | |||
16 | A2 | 1407 | 1351 | 1.64 | |||
17 | A2 | 1198 | 1151 | 0.00 | |||
18 | A2 | 1013 | 973 | 1.68 | |||
19 | A2 | 821 | 788 | 1.22 | |||
20 | A2 | 803 | 771 | 0.76 | |||
21 | E | 3129 | 3005 | 62.39 | |||
21 | E | 3129 | 3005 | 62.39 | |||
22 | E | 3103 | 2980 | 3.71 | |||
22 | E | 3103 | 2980 | 3.71 | |||
23 | E | 3075 | 2953 | 61.87 | |||
23 | E | 3075 | 2953 | 61.87 | |||
24 | E | 3062 | 2941 | 0.96 | |||
24 | E | 3062 | 2941 | 0.96 | |||
25 | E | 1550 | 1489 | 15.44 | |||
25 | E | 1550 | 1489 | 15.44 | |||
26 | E | 1535 | 1474 | 0.01 | |||
26 | E | 1535 | 1474 | 0.01 | |||
27 | E | 1421 | 1365 | 1.10 | |||
27 | E | 1421 | 1365 | 1.10 | |||
28 | E | 1390 | 1335 | 0.01 | |||
28 | E | 1390 | 1335 | 0.01 | |||
29 | E | 1375 | 1320 | 0.11 | |||
29 | E | 1375 | 1320 | 0.11 | |||
30 | E | 1334 | 1281 | 6.34 | |||
30 | E | 1334 | 1281 | 6.34 | |||
31 | E | 1293 | 1242 | 0.08 | |||
31 | E | 1293 | 1242 | 0.08 | |||
32 | E | 1204 | 1156 | 0.30 | |||
32 | E | 1204 | 1156 | 0.30 | |||
33 | E | 1146 | 1101 | 0.13 | |||
33 | E | 1146 | 1101 | 0.13 | |||
34 | E | 1098 | 1055 | 0.00 | |||
34 | E | 1098 | 1055 | 0.00 | |||
35 | E | 998 | 959 | 0.01 | |||
35 | E | 998 | 959 | 0.01 | |||
36 | E | 891 | 856 | 3.03 | |||
36 | E | 891 | 856 | 3.03 | |||
37 | E | 849 | 815 | 1.98 | |||
37 | E | 849 | 815 | 1.98 | |||
38 | E | 518 | 497 | 0.02 | |||
38 | E | 518 | 497 | 0.02 | |||
39 | E | 381 | 366 | 0.00 | |||
39 | E | 381 | 366 | 0.00 | |||
40 | E | 285 | 274 | 0.01 | |||
40 | E | 285 | 274 | 0.01 |
A | B | C |
---|---|---|
0.08129 | 0.07829 | 0.07829 |
Point Group is D3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.298 |
C2 | 0.000 | 0.000 | -1.298 |
C3 | -0.058 | 1.447 | 0.777 |
C4 | 1.282 | -0.673 | 0.777 |
C5 | -1.224 | -0.773 | 0.777 |
C6 | 0.058 | 1.447 | -0.777 |
C7 | -1.282 | -0.673 | -0.777 |
C8 | 1.224 | -0.773 | -0.777 |
H9 | 0.000 | 0.000 | 2.395 |
H10 | 0.000 | 0.000 | -2.395 |
H11 | 0.758 | 2.030 | 1.222 |
H12 | -1.004 | 1.906 | 1.092 |
H13 | 1.379 | -1.671 | 1.222 |
H14 | 2.152 | -0.083 | 1.092 |
H15 | -2.137 | -0.359 | 1.222 |
H16 | -1.148 | -1.822 | 1.092 |
H17 | -0.758 | 2.030 | -1.222 |
H18 | 1.004 | 1.906 | -1.092 |
H19 | -1.379 | -1.671 | -1.222 |
H20 | -2.152 | -0.083 | -1.092 |
H21 | 2.137 | -0.359 | -1.222 |
H22 | 1.148 | -1.822 | -1.092 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.5954 | 1.5387 | 1.5387 | 1.5387 | 2.5296 | 2.5296 | 2.5296 | 1.0978 | 3.6932 | 2.1683 | 2.1637 | 2.1683 | 2.1637 | 2.1683 | 2.1637 | 3.3235 | 3.2174 | 3.3235 | 3.2174 | 3.3235 | 3.2174 | C2 | 2.5954 | 2.5296 | 2.5296 | 2.5296 | 1.5387 | 1.5387 | 1.5387 | 3.6932 | 1.0978 | 3.3235 | 3.2174 | 3.3235 | 3.2174 | 3.3235 | 3.2174 | 2.1683 | 2.1637 | 2.1683 | 2.1637 | 2.1683 | 2.1637 | C3 | 1.5387 | 2.5296 | 2.5077 | 2.5077 | 1.5574 | 2.8990 | 2.9973 | 2.1719 | 3.4868 | 1.0974 | 1.0980 | 3.4620 | 2.7065 | 2.7895 | 3.4604 | 2.1967 | 2.1979 | 3.9323 | 3.1970 | 3.4744 | 3.9539 | C4 | 1.5387 | 2.5296 | 2.5077 | 2.5077 | 2.8990 | 2.9973 | 1.5574 | 2.1719 | 3.4868 | 2.7895 | 3.4604 | 1.0974 | 1.0980 | 3.4620 | 2.7065 | 3.9323 | 3.1970 | 3.4744 | 3.9539 | 2.1967 | 2.1979 | C5 | 1.5387 | 2.5296 | 2.5077 | 2.5077 | 2.9973 | 1.5574 | 2.8990 | 2.1719 | 3.4868 | 3.4620 | 2.7065 | 2.7895 | 3.4604 | 1.0974 | 1.0980 | 3.4744 | 3.9539 | 2.1967 | 2.1979 | 3.9323 | 3.1970 | C6 | 2.5296 | 1.5387 | 1.5574 | 2.8990 | 2.9973 | 2.5077 | 2.5077 | 3.4868 | 2.1719 | 2.1967 | 2.1979 | 3.9323 | 3.1970 | 3.4744 | 3.9539 | 1.0974 | 1.0980 | 3.4620 | 2.7065 | 2.7895 | 3.4604 | C7 | 2.5296 | 1.5387 | 2.8990 | 2.9973 | 1.5574 | 2.5077 | 2.5077 | 3.4868 | 2.1719 | 3.9323 | 3.1970 | 3.4744 | 3.9539 | 2.1967 | 2.1979 | 2.7895 | 3.4604 | 1.0974 | 1.0980 | 3.4620 | 2.7065 | C8 | 2.5296 | 1.5387 | 2.9973 | 1.5574 | 2.8990 | 2.5077 | 2.5077 | 3.4868 | 2.1719 | 3.4744 | 3.9539 | 2.1967 | 2.1979 | 3.9323 | 3.1970 | 3.4620 | 2.7065 | 2.7895 | 3.4604 | 1.0974 | 1.0980 | H9 | 1.0978 | 3.6932 | 2.1719 | 2.1719 | 2.1719 | 3.4868 | 3.4868 | 3.4868 | 4.7909 | 2.4642 | 2.5174 | 2.4642 | 2.5174 | 2.4642 | 2.5174 | 4.2170 | 4.0993 | 4.2170 | 4.0993 | 4.2170 | 4.0993 | H10 | 3.6932 | 1.0978 | 3.4868 | 3.4868 | 3.4868 | 2.1719 | 2.1719 | 2.1719 | 4.7909 | 4.2170 | 4.0993 | 4.2170 | 4.0993 | 4.2170 | 4.0993 | 2.4642 | 2.5174 | 2.4642 | 2.5174 | 2.4642 | 2.5174 | H11 | 2.1683 | 3.3235 | 1.0974 | 2.7895 | 3.4620 | 2.1967 | 3.9323 | 3.4744 | 2.4642 | 4.2170 | 1.7710 | 3.7532 | 2.5353 | 3.7532 | 4.3001 | 2.8762 | 2.3309 | 4.9237 | 4.2771 | 3.6855 | 4.5110 | H12 | 2.1637 | 3.2174 | 1.0980 | 3.4604 | 2.7065 | 2.1979 | 3.1970 | 3.9539 | 2.5174 | 4.0993 | 1.7710 | 4.3001 | 3.7307 | 2.5353 | 3.7307 | 2.3309 | 2.9671 | 4.2771 | 3.1699 | 4.5110 | 4.8272 | H13 | 2.1683 | 3.3235 | 3.4620 | 1.0974 | 2.7895 | 3.9323 | 3.4744 | 2.1967 | 2.4642 | 4.2170 | 3.7532 | 4.3001 | 1.7710 | 3.7532 | 2.5353 | 4.9237 | 4.2771 | 3.6855 | 4.5110 | 2.8762 | 2.3309 | H14 | 2.1637 | 3.2174 | 2.7065 | 1.0980 | 3.4604 | 3.1970 | 3.9539 | 2.1979 | 2.5174 | 4.0993 | 2.5353 | 3.7307 | 1.7710 | 4.3001 | 3.7307 | 4.2771 | 3.1699 | 4.5110 | 4.8272 | 2.3309 | 2.9671 | H15 | 2.1683 | 3.3235 | 2.7895 | 3.4620 | 1.0974 | 3.4744 | 2.1967 | 3.9323 | 2.4642 | 4.2170 | 3.7532 | 2.5353 | 3.7532 | 4.3001 | 1.7710 | 3.6855 | 4.5110 | 2.8762 | 2.3309 | 4.9237 | 4.2771 | H16 | 2.1637 | 3.2174 | 3.4604 | 2.7065 | 1.0980 | 3.9539 | 2.1979 | 3.1970 | 2.5174 | 4.0993 | 4.3001 | 3.7307 | 2.5353 | 3.7307 | 1.7710 | 4.5110 | 4.8272 | 2.3309 | 2.9671 | 4.2771 | 3.1699 | H17 | 3.3235 | 2.1683 | 2.1967 | 3.9323 | 3.4744 | 1.0974 | 2.7895 | 3.4620 | 4.2170 | 2.4642 | 2.8762 | 2.3309 | 4.9237 | 4.2771 | 3.6855 | 4.5110 | 1.7710 | 3.7532 | 2.5353 | 3.7532 | 4.3001 | H18 | 3.2174 | 2.1637 | 2.1979 | 3.1970 | 3.9539 | 1.0980 | 3.4604 | 2.7065 | 4.0993 | 2.5174 | 2.3309 | 2.9671 | 4.2771 | 3.1699 | 4.5110 | 4.8272 | 1.7710 | 4.3001 | 3.7307 | 2.5353 | 3.7307 | H19 | 3.3235 | 2.1683 | 3.9323 | 3.4744 | 2.1967 | 3.4620 | 1.0974 | 2.7895 | 4.2170 | 2.4642 | 4.9237 | 4.2771 | 3.6855 | 4.5110 | 2.8762 | 2.3309 | 3.7532 | 4.3001 | 1.7710 | 3.7532 | 2.5353 | H20 | 3.2174 | 2.1637 | 3.1970 | 3.9539 | 2.1979 | 2.7065 | 1.0980 | 3.4604 | 4.0993 | 2.5174 | 4.2771 | 3.1699 | 4.5110 | 4.8272 | 2.3309 | 2.9671 | 2.5353 | 3.7307 | 1.7710 | 4.3001 | 3.7307 | H21 | 3.3235 | 2.1683 | 3.4744 | 2.1967 | 3.9323 | 2.7895 | 3.4620 | 1.0974 | 4.2170 | 2.4642 | 3.6855 | 4.5110 | 2.8762 | 2.3309 | 4.9237 | 4.2771 | 3.7532 | 2.5353 | 3.7532 | 4.3001 | 1.7710 | H22 | 3.2174 | 2.1637 | 3.9539 | 2.1979 | 3.1970 | 3.4604 | 2.7065 | 1.0980 | 4.0993 | 2.5174 | 4.5110 | 4.8272 | 2.3309 | 2.9671 | 4.2771 | 3.1699 | 4.3001 | 3.7307 | 2.5353 | 3.7307 | 1.7710 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 109.570 | C1 | C3 | H11 | 109.534 | |
C1 | C3 | H12 | 109.146 | C1 | C4 | C8 | 109.570 | |
C1 | C4 | H13 | 109.534 | C1 | C4 | H14 | 109.146 | |
C1 | C5 | C7 | 109.570 | C1 | C5 | H15 | 109.534 | |
C1 | C5 | H17 | 71.495 | C2 | C6 | C3 | 109.570 | |
C2 | C6 | H17 | 109.534 | C2 | C6 | H18 | 109.146 | |
C2 | C7 | C5 | 109.570 | C2 | C7 | H19 | 109.534 | |
C2 | C7 | H20 | 109.146 | C2 | C8 | C4 | 109.570 | |
C2 | C8 | H21 | 109.534 | C2 | C8 | H22 | 109.146 | |
C3 | C1 | C4 | 109.144 | C3 | C1 | C5 | 109.144 | |
C3 | C1 | H9 | 109.796 | C3 | C6 | H17 | 110.475 | |
C3 | C6 | H18 | 110.534 | C4 | C1 | C5 | 109.144 | |
C4 | C1 | H9 | 109.796 | C4 | C8 | H21 | 110.475 | |
C4 | C8 | H22 | 110.534 | C5 | C1 | H9 | 109.796 | |
C5 | C7 | H19 | 110.475 | C5 | C7 | H20 | 110.534 | |
C6 | C2 | C7 | 109.144 | C6 | C2 | C8 | 109.144 | |
C6 | C2 | H10 | 109.796 | C6 | C3 | H11 | 110.475 | |
C6 | C3 | H12 | 110.534 | C7 | C2 | C8 | 109.144 | |
C7 | C2 | H10 | 109.796 | C7 | C5 | H15 | 110.475 | |
C7 | C5 | H16 | 110.534 | C8 | C2 | H10 | 109.796 | |
C8 | C4 | H13 | 110.475 | C8 | C4 | H14 | 110.534 | |
H11 | C3 | H12 | 107.545 | H13 | C4 | H14 | 107.545 | |
H15 | C5 | H16 | 107.545 | H17 | C6 | H18 | 107.545 | |
H19 | C7 | H20 | 107.545 | H21 | C8 | H22 | 107.545 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.308 | |||
2 | C | -0.308 | |||
3 | C | -0.395 | |||
4 | C | -0.395 | |||
5 | C | -0.395 | |||
6 | C | -0.395 | |||
7 | C | -0.395 | |||
8 | C | -0.395 | |||
9 | H | 0.215 | |||
10 | H | 0.215 | |||
11 | H | 0.213 | |||
12 | H | 0.212 | |||
13 | H | 0.213 | |||
14 | H | 0.212 | |||
15 | H | 0.213 | |||
16 | H | 0.212 | |||
17 | H | 0.213 | |||
18 | H | 0.212 | |||
19 | H | 0.213 | |||
20 | H | 0.212 | |||
21 | H | 0.213 | |||
22 | H | 0.212 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.798 | 0.000 | -0.000 |
y | 0.000 | 10.798 | 0.000 |
z | -0.000 | 0.000 | 10.817 |
<r2> | 233.031 |
---|---|
(<r2>)1/2 | 15.265 |