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 | -287.803226 |
Energy at 298.15K | -287.813530 |
Nuclear repulsion energy | 248.025940 |
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 | 3754 | 3614 | 25.05 | |||
2 | A | 3618 | 3483 | 25.57 | |||
3 | A | 3133 | 3016 | 37.01 | |||
4 | A | 3128 | 3011 | 3.80 | |||
5 | A | 3112 | 2996 | 46.48 | |||
6 | A | 3109 | 2993 | 20.56 | |||
7 | A | 3044 | 2930 | 16.38 | |||
8 | A | 3040 | 2927 | 39.53 | |||
9 | A | 3025 | 2912 | 39.15 | |||
10 | A | 1798 | 1731 | 289.51 | |||
11 | A | 1653 | 1592 | 114.85 | |||
12 | A | 1529 | 1472 | 21.16 | |||
13 | A | 1513 | 1457 | 13.82 | |||
14 | A | 1504 | 1448 | 2.21 | |||
15 | A | 1497 | 1441 | 1.68 | |||
16 | A | 1428 | 1375 | 67.89 | |||
17 | A | 1414 | 1361 | 12.35 | |||
18 | A | 1401 | 1348 | 7.15 | |||
19 | A | 1337 | 1287 | 0.81 | |||
20 | A | 1292 | 1244 | 93.59 | |||
21 | A | 1201 | 1156 | 3.70 | |||
22 | A | 1142 | 1099 | 6.16 | |||
23 | A | 1132 | 1090 | 0.22 | |||
24 | A | 1068 | 1028 | 6.85 | |||
25 | A | 981 | 944 | 0.22 | |||
26 | A | 935 | 900 | 2.34 | |||
27 | A | 927 | 892 | 3.35 | |||
28 | A | 785 | 756 | 6.59 | |||
29 | A | 761 | 733 | 4.00 | |||
30 | A | 617 | 594 | 6.09 | |||
31 | A | 604 | 582 | 16.14 | |||
32 | A | 476 | 458 | 3.08 | |||
33 | A | 324 | 312 | 0.84 | |||
34 | A | 290 | 280 | 4.86 | |||
35 | A | 245 | 236 | 7.22 | |||
36 | A | 242 | 233 | 12.89 | |||
37 | A | 223 | 215 | 32.02 | |||
38 | A | 201 | 194 | 173.54 | |||
39 | A | 18 | 17 | 9.06 |
A | B | C |
---|---|---|
0.16456 | 0.08760 | 0.08459 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.342 | 1.269 | 0.074 |
H2 | 0.835 | 2.197 | -0.208 |
H3 | 1.386 | 1.229 | 1.165 |
H4 | 2.365 | 1.313 | -0.311 |
C5 | 1.361 | -1.250 | -0.120 |
H6 | 0.866 | -2.131 | -0.538 |
H7 | 1.407 | -1.374 | 0.964 |
C8 | 0.613 | 0.039 | -0.467 |
H9 | 0.542 | 0.121 | -1.560 |
N10 | -1.818 | 0.071 | -0.752 |
H11 | -2.761 | 0.048 | -0.400 |
H12 | -1.673 | 0.180 | -1.739 |
C13 | -0.790 | -0.019 | 0.136 |
O14 | -0.974 | -0.137 | 1.332 |
H15 | 2.383 | -1.220 | -0.509 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | N10 | H11 | H12 | C13 | O14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0941 | 1.0924 | 1.0939 | 2.5267 | 3.4875 | 2.7902 | 1.5297 | 2.1518 | 3.4794 | 4.3073 | 3.6840 | 2.4917 | 2.9873 | 2.7609 | H2 | 1.0941 | 1.7677 | 1.7696 | 3.4877 | 4.3403 | 3.8018 | 2.1853 | 2.4946 | 3.4432 | 4.1938 | 3.5650 | 2.7691 | 3.3302 | 3.7636 | H3 | 1.0924 | 1.7677 | 1.7739 | 2.7918 | 3.8023 | 2.6107 | 2.1627 | 3.0601 | 3.9086 | 4.5864 | 4.3467 | 2.7106 | 2.7309 | 3.1299 | H4 | 1.0939 | 1.7696 | 1.7739 | 2.7593 | 3.7630 | 3.1254 | 2.1723 | 2.5110 | 4.3857 | 5.2805 | 4.4310 | 3.4535 | 3.9939 | 2.5414 | C5 | 2.5267 | 3.4877 | 2.7918 | 2.7593 | 1.0940 | 1.0922 | 1.5298 | 2.1507 | 3.5002 | 4.3307 | 3.7252 | 2.4914 | 2.9665 | 1.0939 | H6 | 3.4875 | 4.3403 | 3.8023 | 3.7630 | 1.0940 | 1.7673 | 2.1850 | 2.4938 | 3.4777 | 4.2329 | 3.6371 | 2.7667 | 3.2954 | 1.7698 | H7 | 2.7902 | 3.8018 | 2.6107 | 3.1254 | 1.0922 | 1.7673 | 2.1622 | 3.0589 | 3.9286 | 4.6102 | 4.3835 | 2.7109 | 2.7083 | 1.7742 | C8 | 1.5297 | 2.1853 | 2.1627 | 2.1723 | 1.5298 | 2.1850 | 2.1622 | 1.0982 | 2.4478 | 3.3746 | 2.6206 | 1.5278 | 2.4055 | 2.1725 | H9 | 2.1518 | 2.4946 | 3.0601 | 2.5110 | 2.1507 | 2.4938 | 3.0589 | 1.0982 | 2.4944 | 3.5009 | 2.2230 | 2.1601 | 3.2752 | 2.5091 | N10 | 3.4794 | 3.4432 | 3.9086 | 4.3857 | 3.5002 | 3.4777 | 3.9286 | 2.4478 | 2.4944 | 1.0068 | 1.0039 | 1.3613 | 2.2582 | 4.4017 | H11 | 4.3073 | 4.1938 | 4.5864 | 5.2805 | 4.3307 | 4.2329 | 4.6102 | 3.3746 | 3.5009 | 1.0068 | 1.7304 | 2.0437 | 2.4956 | 5.2992 | H12 | 3.6840 | 3.5650 | 4.3467 | 4.4310 | 3.7252 | 3.6371 | 4.3835 | 2.6206 | 2.2230 | 1.0039 | 1.7304 | 2.0825 | 3.1663 | 4.4644 | C13 | 2.4917 | 2.7691 | 2.7106 | 3.4535 | 2.4914 | 2.7667 | 2.7109 | 1.5278 | 2.1601 | 1.3613 | 2.0437 | 2.0825 | 1.2164 | 3.4534 | O14 | 2.9873 | 3.3302 | 2.7309 | 3.9939 | 2.9665 | 3.2954 | 2.7083 | 2.4055 | 3.2752 | 2.2582 | 2.4956 | 3.1663 | 1.2164 | 3.9792 | H15 | 2.7609 | 3.7636 | 3.1299 | 2.5414 | 1.0939 | 1.7698 | 1.7742 | 2.1725 | 2.5091 | 4.4017 | 5.2992 | 4.4644 | 3.4534 | 3.9792 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C5 | 111.351 | C1 | C8 | H9 | 108.825 | |
C1 | C8 | C13 | 109.165 | H2 | C1 | H3 | 107.895 | |
H2 | C1 | H4 | 107.958 | H2 | C1 | C8 | 111.717 | |
H3 | C1 | H4 | 108.458 | H3 | C1 | C8 | 110.015 | |
H4 | C1 | C8 | 110.689 | C5 | C8 | H9 | 108.737 | |
C5 | C8 | C13 | 109.141 | H6 | C5 | H7 | 107.882 | |
H6 | C5 | C8 | 111.692 | H6 | C5 | H15 | 107.977 | |
H7 | C5 | C8 | 109.985 | H7 | C5 | H15 | 108.499 | |
C8 | C5 | H15 | 110.698 | C8 | C13 | N10 | 115.707 | |
C8 | C13 | O14 | 122.052 | H9 | C8 | C13 | 109.604 | |
N10 | C13 | O14 | 122.241 | H11 | N10 | H12 | 118.763 | |
H11 | N10 | C13 | 118.547 | H12 | N10 | C13 | 122.675 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.638 | |||
2 | H | 0.223 | |||
3 | H | 0.244 | |||
4 | H | 0.221 | |||
5 | C | -0.638 | |||
6 | H | 0.224 | |||
7 | H | 0.245 | |||
8 | C | -0.372 | |||
9 | H | 0.205 | |||
10 | N | -0.808 | |||
11 | H | 0.362 | |||
12 | H | 0.359 | |||
13 | C | 0.540 | |||
14 | O | -0.387 | |||
15 | H | 0.220 |
x | y | z | Total | |
---|---|---|---|---|
-0.347 | 0.399 | -3.618 | 3.656 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 172.393 |
---|---|
(<r2>)1/2 | 13.130 |