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 | -287.841023 |
Energy at 298.15K | -287.851058 |
Nuclear repulsion energy | 246.983396 |
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 | 3723 | 3567 | 27.70 | |||
2 | A | 3593 | 3442 | 30.08 | |||
3 | A | 3139 | 3008 | 33.41 | |||
4 | A | 3135 | 3003 | 2.68 | |||
5 | A | 3117 | 2986 | 43.35 | |||
6 | A | 3114 | 2984 | 20.15 | |||
7 | A | 3054 | 2925 | 14.47 | |||
8 | A | 3050 | 2922 | 35.45 | |||
9 | A | 3026 | 2899 | 38.36 | |||
10 | A | 1801 | 1725 | 252.36 | |||
11 | A | 1642 | 1573 | 109.13 | |||
12 | A | 1545 | 1480 | 12.23 | |||
13 | A | 1531 | 1467 | 9.54 | |||
14 | A | 1524 | 1460 | 1.34 | |||
15 | A | 1516 | 1452 | 0.54 | |||
16 | A | 1444 | 1383 | 24.68 | |||
17 | A | 1422 | 1363 | 36.12 | |||
18 | A | 1421 | 1361 | 2.79 | |||
19 | A | 1353 | 1297 | 2.54 | |||
20 | A | 1295 | 1241 | 112.10 | |||
21 | A | 1209 | 1159 | 4.04 | |||
22 | A | 1144 | 1096 | 6.20 | |||
23 | A | 1130 | 1082 | 0.03 | |||
24 | A | 1068 | 1023 | 5.78 | |||
25 | A | 983 | 942 | 0.15 | |||
26 | A | 945 | 905 | 2.15 | |||
27 | A | 920 | 881 | 3.33 | |||
28 | A | 775 | 743 | 7.06 | |||
29 | A | 758 | 726 | 3.59 | |||
30 | A | 615 | 589 | 5.99 | |||
31 | A | 600 | 575 | 13.94 | |||
32 | A | 476 | 456 | 3.25 | |||
33 | A | 326 | 312 | 0.81 | |||
34 | A | 292 | 280 | 5.17 | |||
35 | A | 245 | 235 | 5.42 | |||
36 | A | 242 | 232 | 0.11 | |||
37 | A | 218 | 209 | 0.29 | |||
38 | A | 51 | 48 | 230.55 | |||
39 | A | 30 | 29 | 0.13 |
A | B | C |
---|---|---|
0.16310 | 0.08677 | 0.08392 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.358 | 1.270 | -0.023 |
H2 | 0.858 | 2.176 | -0.383 |
H3 | 1.393 | 1.314 | 1.070 |
H4 | 2.385 | 1.272 | -0.408 |
C5 | 1.359 | -1.270 | -0.023 |
H6 | 0.858 | -2.176 | -0.383 |
H7 | 1.394 | -1.314 | 1.070 |
C8 | 0.616 | -0.000 | -0.471 |
H9 | 0.543 | -0.000 | -1.568 |
N10 | -1.826 | -0.000 | -0.759 |
H11 | -2.771 | -0.000 | -0.402 |
H12 | -1.683 | -0.001 | -1.757 |
C13 | -0.792 | -0.000 | 0.136 |
O14 | -0.979 | 0.000 | 1.346 |
H15 | 2.385 | -1.272 | -0.407 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | N10 | H11 | H12 | C13 | O14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0961 | 1.0944 | 1.0958 | 2.5394 | 3.5004 | 2.8055 | 1.5374 | 2.1595 | 3.5060 | 4.3370 | 3.7243 | 2.5023 | 2.9912 | 2.7677 | H2 | 1.0961 | 1.7721 | 1.7746 | 3.5004 | 4.3519 | 3.8179 | 2.1911 | 2.4975 | 3.4751 | 4.2313 | 3.6166 | 2.7795 | 3.3308 | 3.7708 | H3 | 1.0944 | 1.7721 | 1.7795 | 2.8055 | 3.8179 | 2.6278 | 2.1689 | 3.0670 | 3.9285 | 4.6083 | 4.3798 | 2.7153 | 2.7256 | 3.1386 | H4 | 1.0958 | 1.7746 | 1.7795 | 2.7678 | 3.7709 | 3.1386 | 2.1793 | 2.5211 | 4.4122 | 5.3103 | 4.4707 | 3.4646 | 4.0003 | 2.5438 | C5 | 2.5394 | 3.5004 | 2.8055 | 2.7678 | 1.0961 | 1.0944 | 1.5374 | 2.1595 | 3.5061 | 4.3370 | 3.7242 | 2.5023 | 2.9914 | 1.0958 | H6 | 3.5004 | 4.3519 | 3.8179 | 3.7709 | 1.0961 | 1.7721 | 2.1911 | 2.4975 | 3.4753 | 4.2314 | 3.6165 | 2.7795 | 3.3311 | 1.7746 | H7 | 2.8055 | 3.8179 | 2.6278 | 3.1386 | 1.0944 | 1.7721 | 2.1689 | 3.0670 | 3.9286 | 4.6083 | 4.3797 | 2.7153 | 2.7258 | 1.7795 | C8 | 1.5374 | 2.1911 | 2.1689 | 2.1793 | 1.5374 | 2.1911 | 2.1689 | 1.0992 | 2.4588 | 3.3880 | 2.6346 | 1.5334 | 2.4173 | 2.1793 | H9 | 2.1595 | 2.4975 | 3.0670 | 2.5211 | 2.1595 | 2.4975 | 3.0670 | 1.0992 | 2.5028 | 3.5130 | 2.2342 | 2.1645 | 3.2867 | 2.5211 | N10 | 3.5060 | 3.4751 | 3.9285 | 4.4122 | 3.5061 | 3.4753 | 3.9286 | 2.4588 | 2.5028 | 1.0105 | 1.0079 | 1.3676 | 2.2686 | 4.4123 | H11 | 4.3370 | 4.2313 | 4.6083 | 5.3103 | 4.3370 | 4.2314 | 4.6083 | 3.3880 | 3.5130 | 1.0105 | 1.7374 | 2.0512 | 2.5034 | 5.3104 | H12 | 3.7243 | 3.6166 | 4.3798 | 4.4707 | 3.7242 | 3.6165 | 4.3797 | 2.6346 | 2.2342 | 1.0079 | 1.7374 | 2.0925 | 3.1814 | 4.4706 | C13 | 2.5023 | 2.7795 | 2.7153 | 3.4646 | 2.5023 | 2.7795 | 2.7153 | 1.5334 | 2.1645 | 1.3676 | 2.0512 | 2.0925 | 1.2236 | 3.4646 | O14 | 2.9912 | 3.3308 | 2.7256 | 4.0003 | 2.9914 | 3.3311 | 2.7258 | 2.4173 | 3.2867 | 2.2686 | 2.5034 | 3.1814 | 1.2236 | 4.0005 | H15 | 2.7677 | 3.7708 | 3.1386 | 2.5438 | 1.0958 | 1.7746 | 1.7795 | 2.1793 | 2.5211 | 4.4123 | 5.3104 | 4.4706 | 3.4646 | 4.0005 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C5 | 111.351 | C1 | C8 | H9 | 108.836 | |
C1 | C8 | C13 | 109.146 | H2 | C1 | H3 | 108.004 | |
H2 | C1 | H4 | 108.117 | H2 | C1 | C8 | 111.508 | |
H3 | C1 | H4 | 108.682 | H3 | C1 | C8 | 109.857 | |
H4 | C1 | C8 | 110.585 | C5 | C8 | H9 | 108.836 | |
C5 | C8 | C13 | 109.145 | H6 | C5 | H7 | 108.003 | |
H6 | C5 | C8 | 111.508 | H6 | C5 | H15 | 108.117 | |
H7 | C5 | C8 | 109.857 | H7 | C5 | H15 | 108.682 | |
C8 | C5 | H15 | 110.584 | C8 | C13 | N10 | 115.776 | |
C8 | C13 | O14 | 122.116 | H9 | C8 | C13 | 109.505 | |
N10 | C13 | O14 | 122.108 | H11 | N10 | H12 | 118.797 | |
H11 | N10 | C13 | 118.430 | H12 | N10 | C13 | 122.773 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.444 | |||
2 | H | 0.145 | |||
3 | H | 0.174 | |||
4 | H | 0.142 | |||
5 | C | -0.444 | |||
6 | H | 0.145 | |||
7 | H | 0.174 | |||
8 | C | -0.154 | |||
9 | H | 0.112 | |||
10 | N | -0.752 | |||
11 | H | 0.339 | |||
12 | H | 0.334 | |||
13 | C | 0.603 | |||
14 | O | -0.518 | |||
15 | H | 0.142 |
x | y | z | Total | |
---|---|---|---|---|
-0.301 | -0.002 | -3.523 | 3.536 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.465 | 0.000 | 0.318 |
y | 0.000 | 6.404 | 0.000 |
z | 0.318 | 0.000 | 7.666 |
<r2> | 173.464 |
---|---|
(<r2>)1/2 | 13.171 |