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 | -287.779849 |
Energy at 298.15K | -287.790418 |
HF Energy | -287.779849 |
Nuclear repulsion energy | 238.645299 |
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 | 3791 | 3611 | 46.63 | |||
2 | A | 3646 | 3473 | 43.82 | |||
3 | A | 3145 | 2996 | 41.30 | |||
4 | A | 3143 | 2994 | 42.53 | |||
5 | A | 3118 | 2970 | 8.68 | |||
6 | A | 3097 | 2950 | 16.43 | |||
7 | A | 3079 | 2933 | 24.55 | |||
8 | A | 3053 | 2909 | 34.89 | |||
9 | A | 3051 | 2907 | 16.24 | |||
10 | A | 1815 | 1729 | 365.44 | |||
11 | A | 1638 | 1560 | 140.14 | |||
12 | A | 1528 | 1456 | 8.74 | |||
13 | A | 1517 | 1446 | 9.70 | |||
14 | A | 1515 | 1444 | 2.72 | |||
15 | A | 1488 | 1418 | 8.98 | |||
16 | A | 1444 | 1375 | 70.46 | |||
17 | A | 1435 | 1367 | 10.88 | |||
18 | A | 1380 | 1314 | 43.40 | |||
19 | A | 1339 | 1276 | 21.43 | |||
20 | A | 1285 | 1224 | 49.05 | |||
21 | A | 1266 | 1206 | 6.87 | |||
22 | A | 1149 | 1095 | 0.61 | |||
23 | A | 1135 | 1081 | 2.34 | |||
24 | A | 1088 | 1037 | 2.07 | |||
25 | A | 1066 | 1016 | 2.67 | |||
26 | A | 945 | 901 | 2.95 | |||
27 | A | 906 | 863 | 0.63 | |||
28 | A | 864 | 823 | 2.44 | |||
29 | A | 773 | 737 | 4.99 | |||
30 | A | 677 | 644 | 5.88 | |||
31 | A | 613 | 584 | 12.50 | |||
32 | A | 525 | 500 | 7.71 | |||
33 | A | 437 | 416 | 2.65 | |||
34 | A | 349 | 332 | 2.34 | |||
35 | A | 281 | 268 | 0.21 | |||
36 | A | 216 | 206 | 221.50 | |||
37 | A | 192 | 183 | 8.12 | |||
38 | A | 107 | 102 | 2.47 | |||
39 | A | 82 | 78 | 4.15 |
A | B | C |
---|---|---|
0.28770 | 0.06105 | 0.05263 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.733 | -0.204 | 0.023 |
H2 | -2.890 | -0.347 | 1.098 |
H3 | -3.523 | 0.458 | -0.342 |
H4 | -2.861 | -1.177 | -0.464 |
C5 | -1.351 | 0.384 | -0.258 |
H6 | -1.229 | 0.550 | -1.334 |
H7 | -1.245 | 1.363 | 0.217 |
C8 | -0.221 | -0.520 | 0.238 |
H9 | -0.264 | -1.496 | -0.260 |
H10 | -0.347 | -0.710 | 1.312 |
N11 | 2.177 | -0.778 | -0.168 |
H12 | 3.119 | -0.418 | -0.175 |
H13 | 2.044 | -1.773 | -0.100 |
C14 | 1.157 | 0.101 | 0.056 |
O15 | 1.356 | 1.304 | 0.109 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | N11 | H12 | H13 | C14 | O15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0957 | 1.0938 | 1.0960 | 1.5277 | 2.1620 | 2.1692 | 2.5402 | 2.8009 | 2.7585 | 4.9473 | 5.8592 | 5.0294 | 3.9016 | 4.3584 | H2 | 1.0957 | 1.7678 | 1.7692 | 2.1774 | 3.0792 | 2.5310 | 2.8087 | 3.1714 | 2.5770 | 5.2404 | 6.1425 | 5.2732 | 4.2023 | 4.6612 | H3 | 1.0938 | 1.7678 | 1.7680 | 2.1752 | 2.5016 | 2.5143 | 3.4921 | 3.8010 | 3.7670 | 5.8357 | 6.7020 | 6.0025 | 4.7105 | 4.9723 | H4 | 1.0960 | 1.7692 | 1.7680 | 2.1817 | 2.5311 | 3.0867 | 2.8094 | 2.6245 | 3.1135 | 5.0630 | 6.0354 | 4.9548 | 4.2482 | 4.9260 | C5 | 1.5277 | 2.1774 | 2.1752 | 2.1817 | 1.0959 | 1.0934 | 1.5294 | 2.1719 | 2.1613 | 3.7159 | 4.5423 | 4.0252 | 2.5432 | 2.8822 | H6 | 2.1620 | 3.0792 | 2.5016 | 2.5311 | 1.0959 | 1.7514 | 2.1522 | 2.5046 | 3.0612 | 3.8374 | 4.6027 | 4.1989 | 2.7973 | 3.0545 | H7 | 2.1692 | 2.5310 | 2.5143 | 3.0867 | 1.0934 | 1.7514 | 2.1437 | 3.0606 | 2.5112 | 4.0555 | 4.7300 | 4.5556 | 2.7184 | 2.6039 | C8 | 2.5402 | 2.8087 | 3.4921 | 2.8094 | 1.5294 | 2.1522 | 2.1437 | 1.0968 | 1.0985 | 2.4465 | 3.3676 | 2.6106 | 1.5225 | 2.4147 | H9 | 2.8009 | 3.1714 | 3.8010 | 2.6245 | 2.1719 | 2.5046 | 3.0606 | 1.0968 | 1.7601 | 2.5468 | 3.5523 | 2.3303 | 2.1611 | 3.2561 | H10 | 2.7585 | 2.5770 | 3.7670 | 3.1135 | 2.1613 | 3.0612 | 2.5112 | 1.0985 | 1.7601 | 2.9274 | 3.7833 | 2.9733 | 2.1209 | 2.8991 | N11 | 4.9473 | 5.2404 | 5.8357 | 5.0630 | 3.7159 | 3.8374 | 4.0555 | 2.4465 | 2.5468 | 2.9274 | 1.0085 | 1.0058 | 1.3652 | 2.2552 | H12 | 5.8592 | 6.1425 | 6.7020 | 6.0354 | 4.5423 | 4.6027 | 4.7300 | 3.3676 | 3.5523 | 3.7833 | 1.0085 | 1.7313 | 2.0428 | 2.4807 | H13 | 5.0294 | 5.2732 | 6.0025 | 4.9548 | 4.0252 | 4.1989 | 4.5556 | 2.6106 | 2.3303 | 2.9733 | 1.0058 | 1.7313 | 2.0786 | 3.1594 | C14 | 3.9016 | 4.2023 | 4.7105 | 4.2482 | 2.5432 | 2.7973 | 2.7184 | 1.5225 | 2.1611 | 2.1209 | 1.3652 | 2.0428 | 2.0786 | 1.2206 | O15 | 4.3584 | 4.6612 | 4.9723 | 4.9260 | 2.8822 | 3.0545 | 2.6039 | 2.4147 | 3.2561 | 2.8991 | 2.2552 | 2.4807 | 3.1594 | 1.2206 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.892 | C1 | C5 | H7 | 110.611 | |
C1 | C5 | C8 | 112.385 | H2 | C1 | H3 | 107.680 | |
H2 | C1 | H4 | 107.655 | H2 | C1 | C5 | 111.125 | |
H3 | C1 | H4 | 107.687 | H3 | C1 | C5 | 111.061 | |
H4 | C1 | C5 | 111.454 | C5 | C8 | H9 | 110.498 | |
C5 | C8 | H10 | 109.569 | C5 | C8 | C14 | 112.877 | |
H6 | C5 | H7 | 106.253 | H6 | C5 | C8 | 109.004 | |
H7 | C5 | C8 | 108.492 | C8 | C14 | N11 | 115.710 | |
C8 | C14 | O15 | 122.974 | H9 | C8 | H10 | 106.595 | |
H9 | C8 | C14 | 110.124 | H10 | C8 | C14 | 106.922 | |
N11 | C14 | O15 | 121.315 | H12 | N11 | H13 | 118.529 | |
H12 | N11 | C14 | 117.982 | H13 | N11 | C14 | 121.755 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.562 | |||
2 | H | 0.153 | |||
3 | H | 0.162 | |||
4 | H | 0.150 | |||
5 | C | -0.193 | |||
6 | H | 0.160 | |||
7 | H | 0.187 | |||
8 | C | -0.328 | |||
9 | H | 0.144 | |||
10 | H | 0.186 | |||
11 | N | -0.609 | |||
12 | H | 0.337 | |||
13 | H | 0.312 | |||
14 | C | 0.432 | |||
15 | O | -0.530 |
x | y | z | Total | |
---|---|---|---|---|
0.019 | -3.800 | -0.160 | 3.804 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.976 | -0.278 | -0.187 |
y | -0.278 | 8.964 | 0.029 |
z | -0.187 | 0.029 | 7.015 |
<r2> | 217.601 |
---|---|
(<r2>)1/2 | 14.751 |