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 | -287.785131 |
Energy at 298.15K | -287.795230 |
HF Energy | -287.785131 |
Nuclear repulsion energy | 247.027910 |
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 | 3667 | 3611 | 24.45 | |||
2 | A | 3526 | 3472 | 17.95 | |||
3 | A | 3068 | 3021 | 35.82 | |||
4 | A | 3064 | 3017 | 3.06 | |||
5 | A | 3049 | 3003 | 45.41 | |||
6 | A | 3047 | 3000 | 18.72 | |||
7 | A | 2984 | 2938 | 20.84 | |||
8 | A | 2981 | 2935 | 40.16 | |||
9 | A | 2963 | 2918 | 36.48 | |||
10 | A | 1707 | 1681 | 282.21 | |||
11 | A | 1584 | 1560 | 88.02 | |||
12 | A | 1486 | 1463 | 11.93 | |||
13 | A | 1471 | 1449 | 9.42 | |||
14 | A | 1463 | 1440 | 1.36 | |||
15 | A | 1457 | 1435 | 1.10 | |||
16 | A | 1390 | 1369 | 30.03 | |||
17 | A | 1364 | 1343 | 2.80 | |||
18 | A | 1361 | 1340 | 31.19 | |||
19 | A | 1304 | 1284 | 1.87 | |||
20 | A | 1246 | 1227 | 117.77 | |||
21 | A | 1172 | 1154 | 5.38 | |||
22 | A | 1107 | 1090 | 6.30 | |||
23 | A | 1093 | 1076 | 0.97 | |||
24 | A | 1030 | 1014 | 7.07 | |||
25 | A | 956 | 941 | 0.08 | |||
26 | A | 918 | 904 | 1.18 | |||
27 | A | 893 | 880 | 2.85 | |||
28 | A | 752 | 741 | 1.73 | |||
29 | A | 733 | 722 | 3.97 | |||
30 | A | 601 | 591 | 4.51 | |||
31 | A | 582 | 574 | 8.73 | |||
32 | A | 469 | 462 | 2.79 | |||
33 | A | 322 | 317 | 1.13 | |||
34 | A | 283 | 278 | 5.13 | |||
35 | A | 237 | 233 | 0.59 | |||
36 | A | 234 | 231 | 3.96 | |||
37 | A | 207 | 204 | 0.99 | |||
38 | A | 163 | 161 | 160.69 | |||
39 | A | 7 | 7 | 7.48 |
A | B | C |
---|---|---|
0.16315 | 0.08667 | 0.08393 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.360 | -1.269 | -0.021 |
H2 | -0.846 | -2.173 | -0.362 |
H3 | -1.421 | -1.302 | 1.070 |
H4 | -2.376 | -1.275 | -0.429 |
C5 | -1.360 | 1.269 | -0.022 |
H6 | -0.846 | 2.173 | -0.363 |
H7 | -1.421 | 1.302 | 1.070 |
C8 | -0.617 | -0.000 | -0.465 |
H9 | -0.541 | -0.000 | -1.560 |
N10 | 1.820 | -0.000 | -0.766 |
H11 | 2.768 | 0.000 | -0.422 |
H12 | 1.661 | -0.000 | -1.759 |
C13 | 0.792 | -0.000 | 0.138 |
O14 | 0.991 | 0.000 | 1.346 |
H15 | -2.375 | 1.275 | -0.430 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | N10 | H11 | H12 | C13 | O14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0948 | 1.0934 | 1.0948 | 2.5372 | 3.4967 | 2.7934 | 1.5352 | 2.1556 | 3.5034 | 4.3368 | 3.7086 | 2.5030 | 3.0007 | 2.7691 | H2 | 1.0948 | 1.7723 | 1.7751 | 3.4967 | 4.3465 | 3.8026 | 2.1876 | 2.5000 | 3.4631 | 4.2176 | 3.5999 | 2.7671 | 3.3191 | 3.7728 | H3 | 1.0934 | 1.7723 | 1.7776 | 2.7934 | 3.8026 | 2.6042 | 2.1670 | 3.0636 | 3.9459 | 4.6335 | 4.3816 | 2.7317 | 2.7549 | 3.1305 | H4 | 1.0948 | 1.7751 | 1.7776 | 2.7691 | 3.7728 | 3.1305 | 2.1721 | 2.5035 | 4.3977 | 5.2991 | 4.4369 | 3.4614 | 4.0138 | 2.5499 | C5 | 2.5372 | 3.4967 | 2.7934 | 2.7691 | 1.0948 | 1.0934 | 1.5352 | 2.1556 | 3.5033 | 4.3366 | 3.7085 | 2.5030 | 3.0006 | 1.0948 | H6 | 3.4967 | 4.3465 | 3.8026 | 3.7728 | 1.0948 | 1.7723 | 2.1877 | 2.5000 | 3.4630 | 4.2172 | 3.5997 | 2.7671 | 3.3188 | 1.7751 | H7 | 2.7934 | 3.8026 | 2.6042 | 3.1305 | 1.0934 | 1.7723 | 2.1670 | 3.0636 | 3.9459 | 4.6334 | 4.3814 | 2.7317 | 2.7547 | 1.7776 | C8 | 1.5352 | 2.1876 | 2.1670 | 2.1721 | 1.5352 | 2.1877 | 2.1670 | 1.0981 | 2.4557 | 3.3854 | 2.6203 | 1.5328 | 2.4216 | 2.1721 | H9 | 2.1556 | 2.5000 | 3.0636 | 2.5035 | 2.1556 | 2.5000 | 3.0636 | 1.0981 | 2.4912 | 3.4994 | 2.2113 | 2.1591 | 3.2853 | 2.5035 | N10 | 3.5034 | 3.4631 | 3.9459 | 4.3977 | 3.5033 | 3.4630 | 3.9459 | 2.4557 | 2.4912 | 1.0085 | 1.0057 | 1.3687 | 2.2690 | 4.3977 | H11 | 4.3368 | 4.2176 | 4.6335 | 5.2991 | 4.3366 | 4.2172 | 4.6334 | 3.3854 | 3.4994 | 1.0085 | 1.7358 | 2.0536 | 2.5069 | 5.2990 | H12 | 3.7086 | 3.5999 | 4.3816 | 4.4369 | 3.7085 | 3.5997 | 4.3814 | 2.6203 | 2.2113 | 1.0057 | 1.7358 | 2.0866 | 3.1767 | 4.4368 | C13 | 2.5030 | 2.7671 | 2.7317 | 3.4614 | 2.5030 | 2.7671 | 2.7317 | 1.5328 | 2.1591 | 1.3687 | 2.0536 | 2.0866 | 1.2243 | 3.4614 | O14 | 3.0007 | 3.3191 | 2.7549 | 4.0138 | 3.0006 | 3.3188 | 2.7547 | 2.4216 | 3.2853 | 2.2690 | 2.5069 | 3.1767 | 1.2243 | 4.0137 | H15 | 2.7691 | 3.7728 | 3.1305 | 2.5499 | 1.0948 | 1.7751 | 1.7776 | 2.1721 | 2.5035 | 4.3977 | 5.2990 | 4.4368 | 3.4614 | 4.0137 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C5 | 111.445 | C1 | C8 | H9 | 108.749 | |
C1 | C8 | C13 | 109.339 | H2 | C1 | H3 | 108.173 | |
H2 | C1 | H4 | 108.327 | H2 | C1 | C8 | 111.467 | |
H3 | C1 | H4 | 108.652 | H3 | C1 | C8 | 109.912 | |
H4 | C1 | C8 | 110.233 | C5 | C8 | H9 | 108.749 | |
C5 | C8 | C13 | 109.340 | H6 | C5 | H7 | 108.173 | |
H6 | C5 | C8 | 111.467 | H6 | C5 | H15 | 108.327 | |
H7 | C5 | C8 | 109.912 | H7 | C5 | H15 | 108.652 | |
C8 | C5 | H15 | 110.233 | C8 | C13 | N10 | 115.516 | |
C8 | C13 | O14 | 122.484 | H9 | C8 | C13 | 109.184 | |
N10 | C13 | O14 | 122.000 | H11 | N10 | H12 | 119.036 | |
H11 | N10 | C13 | 118.720 | H12 | N10 | C13 | 122.244 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.656 | |||
2 | H | 0.098 | |||
3 | H | 0.170 | |||
4 | H | 0.104 | |||
5 | C | -0.656 | |||
6 | H | 0.098 | |||
7 | H | 0.170 | |||
8 | C | 0.748 | |||
9 | H | 0.042 | |||
10 | N | -0.206 | |||
11 | H | 0.031 | |||
12 | H | -0.001 | |||
13 | C | 0.816 | |||
14 | O | -0.863 | |||
15 | H | 0.104 |
x | y | z | Total | |
---|---|---|---|---|
0.117 | -0.000 | -3.595 | 3.597 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.934 | -0.001 | -0.434 |
y | -0.001 | 8.928 | 0.000 |
z | -0.434 | 0.000 | 9.651 |
<r2> | 174.120 |
---|---|
(<r2>)1/2 | 13.195 |