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 | -270.144403 |
Energy at 298.15K | -270.156494 |
Nuclear repulsion energy | 253.113803 |
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 | 3524 | 3371 | 0.31 | |||
2 | A | 3168 | 3031 | 41.58 | |||
3 | A | 3154 | 3017 | 14.95 | |||
4 | A | 3140 | 3004 | 8.54 | |||
5 | A | 3135 | 2999 | 22.10 | |||
6 | A | 3109 | 2974 | 19.20 | |||
7 | A | 3099 | 2965 | 24.95 | |||
8 | A | 3083 | 2950 | 19.11 | |||
9 | A | 3082 | 2948 | 22.69 | |||
10 | A | 3008 | 2878 | 46.09 | |||
11 | A | 1564 | 1496 | 4.25 | |||
12 | A | 1542 | 1475 | 11.20 | |||
13 | A | 1535 | 1469 | 3.96 | |||
14 | A | 1529 | 1463 | 4.21 | |||
15 | A | 1440 | 1378 | 2.28 | |||
16 | A | 1391 | 1331 | 16.25 | |||
17 | A | 1361 | 1302 | 0.88 | |||
18 | A | 1354 | 1295 | 2.60 | |||
19 | A | 1341 | 1283 | 12.72 | |||
20 | A | 1321 | 1264 | 3.32 | |||
21 | A | 1305 | 1249 | 9.15 | |||
22 | A | 1285 | 1229 | 13.80 | |||
23 | A | 1228 | 1175 | 7.09 | |||
24 | A | 1209 | 1157 | 5.40 | |||
25 | A | 1205 | 1153 | 16.90 | |||
26 | A | 1101 | 1053 | 19.22 | |||
27 | A | 1072 | 1025 | 54.81 | |||
28 | A | 1047 | 1002 | 10.55 | |||
29 | A | 1013 | 969 | 1.24 | |||
30 | A | 983 | 940 | 7.33 | |||
31 | A | 952 | 911 | 12.26 | |||
32 | A | 901 | 862 | 0.23 | |||
33 | A | 886 | 847 | 0.11 | |||
34 | A | 830 | 794 | 2.47 | |||
35 | A | 781 | 747 | 3.20 | |||
36 | A | 619 | 592 | 0.99 | |||
37 | A | 538 | 515 | 2.98 | |||
38 | A | 449 | 429 | 10.81 | |||
39 | A | 339 | 324 | 40.39 | |||
40 | A | 307 | 293 | 108.52 | |||
41 | A | 183 | 175 | 1.43 | |||
42 | A | 54 | 52 | 0.24 |
A | B | C |
---|---|---|
0.21357 | 0.10012 | 0.07522 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 2.216 | -1.289 | -0.514 |
H2 | 1.686 | -1.032 | 1.158 |
C3 | 1.478 | -0.783 | 0.112 |
H4 | 1.967 | 1.033 | -1.025 |
H5 | 2.068 | 1.247 | 0.725 |
C6 | 1.499 | 0.768 | -0.074 |
H7 | -0.344 | 1.441 | -1.070 |
H8 | -0.181 | 2.071 | 0.581 |
C9 | 0.008 | 1.209 | -0.060 |
H10 | -0.246 | -2.169 | 0.159 |
H11 | -0.134 | -1.160 | -1.311 |
C12 | 0.032 | -1.184 | -0.228 |
H13 | -0.766 | -0.118 | 1.477 |
C14 | -0.783 | -0.031 | 0.379 |
H15 | -2.643 | -0.694 | 0.158 |
O16 | -2.128 | 0.100 | -0.138 |
H1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | O16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7718 | 1.0917 | 2.3907 | 2.8260 | 2.2213 | 3.7832 | 4.2699 | 3.3648 | 2.6993 | 2.4848 | 2.2053 | 3.7710 | 3.3718 | 4.9407 | 4.5762 | H2 | 1.7718 | 1.0951 | 3.0184 | 2.3513 | 2.1891 | 3.8986 | 3.6674 | 3.0537 | 2.4530 | 3.0693 | 2.1633 | 2.6357 | 2.7750 | 4.4554 | 4.1844 | C3 | 1.0917 | 1.0951 | 2.1979 | 2.2014 | 1.5618 | 3.1081 | 3.3343 | 2.4819 | 2.2118 | 2.1825 | 1.5387 | 2.7087 | 2.3969 | 4.1216 | 3.7209 | H4 | 2.3907 | 3.0184 | 2.1979 | 1.7665 | 1.0923 | 2.3468 | 2.8758 | 2.1909 | 4.0683 | 3.0506 | 3.0492 | 3.8797 | 3.2660 | 5.0625 | 4.2928 | H5 | 2.8260 | 2.3513 | 2.2014 | 1.7665 | 1.0923 | 3.0133 | 2.3999 | 2.2059 | 4.1643 | 3.8459 | 3.3119 | 3.2342 | 3.1438 | 5.1267 | 4.4357 | C6 | 2.2213 | 2.1891 | 1.5618 | 1.0923 | 1.0923 | 2.2005 | 2.2255 | 1.5559 | 3.4237 | 2.8130 | 2.4470 | 2.8846 | 2.4602 | 4.3984 | 3.6893 | H7 | 3.7832 | 3.8986 | 3.1081 | 2.3468 | 3.0133 | 2.2005 | 1.7749 | 1.0938 | 3.8146 | 2.6206 | 2.7823 | 3.0157 | 2.1122 | 3.3687 | 2.4188 | H8 | 4.2699 | 3.6674 | 3.3343 | 2.8758 | 2.3999 | 2.2255 | 1.7749 | 1.0910 | 4.2614 | 3.7449 | 3.3614 | 2.4368 | 2.1966 | 3.7263 | 2.8632 | C9 | 3.3648 | 3.0537 | 2.4819 | 2.1909 | 2.2059 | 1.5559 | 1.0938 | 1.0910 | 3.3946 | 2.6828 | 2.3995 | 2.1732 | 1.5355 | 3.2700 | 2.4082 | H10 | 2.6993 | 2.4530 | 2.2118 | 4.0683 | 4.1643 | 3.4237 | 3.8146 | 4.2614 | 3.3946 | 1.7865 | 1.0938 | 2.4920 | 2.2146 | 2.8146 | 2.9631 | H11 | 2.4848 | 3.0693 | 2.1825 | 3.0506 | 3.8459 | 2.8130 | 2.6206 | 3.7449 | 2.6828 | 1.7865 | 1.0954 | 3.0422 | 2.1333 | 2.9440 | 2.6342 | C12 | 2.2053 | 2.1633 | 1.5387 | 3.0492 | 3.3119 | 2.4470 | 2.7823 | 3.3614 | 2.3995 | 1.0938 | 1.0954 | 2.1632 | 1.5366 | 2.7462 | 2.5144 | H13 | 3.7710 | 2.6357 | 2.7087 | 3.8797 | 3.2342 | 2.8846 | 3.0157 | 2.4368 | 2.1732 | 2.4920 | 3.0422 | 2.1632 | 1.1010 | 2.3654 | 2.1246 | C14 | 3.3718 | 2.7750 | 2.3969 | 3.2660 | 3.1438 | 2.4602 | 2.1122 | 2.1966 | 1.5355 | 2.2146 | 2.1333 | 1.5366 | 1.1010 | 1.9868 | 1.4479 | H15 | 4.9407 | 4.4554 | 4.1216 | 5.0625 | 5.1267 | 4.3984 | 3.3687 | 3.7263 | 3.2700 | 2.8146 | 2.9440 | 2.7462 | 2.3654 | 1.9868 | 0.9908 | O16 | 4.5762 | 4.1844 | 3.7209 | 4.2928 | 4.4357 | 3.6893 | 2.4188 | 2.8632 | 2.4082 | 2.9631 | 2.6342 | 2.5144 | 2.1246 | 1.4479 | 0.9908 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 108.238 | H1 | C3 | C6 | 112.468 | |
H1 | C3 | C12 | 112.840 | H2 | C3 | C6 | 109.711 | |
H2 | C3 | C12 | 109.284 | C3 | C6 | H4 | 110.565 | |
C3 | C6 | H5 | 110.840 | C3 | C6 | C9 | 105.509 | |
C3 | C12 | H10 | 113.237 | C3 | C12 | H11 | 110.780 | |
C3 | C12 | C14 | 102.415 | H4 | C6 | H5 | 107.919 | |
H4 | C6 | C9 | 110.423 | H5 | C6 | C9 | 111.609 | |
C6 | C3 | C12 | 104.224 | C6 | C9 | H7 | 111.100 | |
C6 | C9 | H8 | 113.278 | C6 | C9 | C14 | 105.465 | |
H7 | C9 | H8 | 108.658 | H7 | C9 | C14 | 105.671 | |
H8 | C9 | C14 | 112.406 | C9 | C14 | C12 | 102.721 | |
C9 | C14 | H13 | 109.943 | C9 | C14 | O16 | 107.617 | |
H10 | C12 | H11 | 109.383 | H10 | C12 | C14 | 113.621 | |
H11 | C12 | C14 | 107.104 | C12 | C14 | H13 | 109.081 | |
C12 | C14 | O16 | 114.781 | H13 | C14 | O16 | 112.216 | |
C14 | O16 | H15 | 107.634 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.214 | |||
2 | H | 0.212 | |||
3 | C | -0.428 | |||
4 | H | 0.217 | |||
5 | H | 0.212 | |||
6 | C | -0.423 | |||
7 | H | 0.234 | |||
8 | H | 0.215 | |||
9 | C | -0.413 | |||
10 | H | 0.199 | |||
11 | H | 0.223 | |||
12 | C | -0.441 | |||
13 | H | 0.191 | |||
14 | C | 0.005 | |||
15 | H | 0.342 | |||
16 | O | -0.561 |
x | y | z | Total | |
---|---|---|---|---|
0.513 | -1.319 | 0.838 | 1.645 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.203 | 0.296 | 0.028 |
y | 0.296 | 7.576 | -0.113 |
z | 0.028 | -0.113 | 6.762 |
<r2> | 166.448 |
---|---|
(<r2>)1/2 | 12.901 |