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 | -399.034418 |
Energy at 298.15K | -399.044266 |
HF Energy | -399.034418 |
Nuclear repulsion energy | 324.408479 |
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 | 3712 | 3591 | 52.62 | |||
2 | A | 3691 | 3570 | 65.26 | |||
3 | A | 3546 | 3430 | 2.71 | |||
4 | A | 3455 | 3342 | 1.23 | |||
5 | A | 3119 | 3017 | 20.81 | |||
6 | A | 3062 | 2962 | 14.12 | |||
7 | A | 2993 | 2895 | 50.77 | |||
8 | A | 1760 | 1703 | 267.43 | |||
9 | A | 1647 | 1593 | 26.97 | |||
10 | A | 1491 | 1442 | 3.48 | |||
11 | A | 1418 | 1371 | 36.84 | |||
12 | A | 1380 | 1335 | 8.44 | |||
13 | A | 1372 | 1327 | 28.17 | |||
14 | A | 1358 | 1314 | 21.71 | |||
15 | A | 1296 | 1254 | 9.12 | |||
16 | A | 1228 | 1188 | 16.38 | |||
17 | A | 1168 | 1129 | 10.10 | |||
18 | A | 1142 | 1104 | 199.71 | |||
19 | A | 1115 | 1079 | 47.32 | |||
20 | A | 1072 | 1037 | 101.30 | |||
21 | A | 1014 | 980 | 37.07 | |||
22 | A | 983 | 951 | 1.42 | |||
23 | A | 861 | 833 | 141.55 | |||
24 | A | 802 | 775 | 18.60 | |||
25 | A | 729 | 705 | 18.13 | |||
26 | A | 615 | 595 | 84.64 | |||
27 | A | 576 | 558 | 11.63 | |||
28 | A | 525 | 508 | 168.97 | |||
29 | A | 495 | 479 | 13.85 | |||
30 | A | 440 | 425 | 9.38 | |||
31 | A | 280 | 271 | 8.87 | |||
32 | A | 276 | 267 | 28.33 | |||
33 | A | 261 | 252 | 4.44 | |||
34 | A | 199 | 192 | 2.39 | |||
35 | A | 148 | 143 | 4.09 | |||
36 | A | 34 | 33 | 1.44 |
A | B | C |
---|---|---|
0.11625 | 0.07755 | 0.05221 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.793 | -0.536 | 0.011 |
O2 | 2.073 | -0.336 | -0.379 |
O3 | 0.427 | -1.554 | 0.568 |
C4 | -0.093 | 0.674 | -0.309 |
C5 | -1.525 | 0.429 | 0.191 |
O6 | -2.118 | -0.714 | -0.394 |
N7 | 0.414 | 1.938 | 0.230 |
H8 | 2.581 | -1.132 | -0.147 |
H9 | -0.126 | 0.761 | -1.405 |
H10 | -1.518 | 0.363 | 1.294 |
H11 | -2.133 | 1.296 | -0.092 |
H12 | -1.658 | -1.490 | -0.040 |
H13 | 1.315 | 2.180 | -0.174 |
H14 | 0.533 | 1.887 | 1.240 |
C1 | O2 | O3 | C4 | C5 | O6 | N7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3529 | 1.2168 | 1.5338 | 2.5170 | 2.9444 | 2.5121 | 1.8913 | 2.1291 | 2.7919 | 3.4536 | 2.6309 | 2.7719 | 2.7291 | O2 | 1.3529 | 2.2562 | 2.3911 | 3.7219 | 4.2076 | 2.8797 | 0.9721 | 2.6625 | 4.0228 | 4.5203 | 3.9200 | 2.6356 | 3.1521 | O3 | 1.2168 | 2.2562 | 2.4504 | 2.8076 | 2.8471 | 3.5082 | 2.3089 | 3.0916 | 2.8257 | 3.8871 | 2.1730 | 3.9095 | 3.5077 | C4 | 1.5338 | 2.3911 | 2.4504 | 1.5360 | 2.4562 | 1.4645 | 3.2309 | 1.1000 | 2.1672 | 2.1432 | 2.6840 | 2.0665 | 2.0652 | C5 | 2.5170 | 3.7219 | 2.8076 | 1.5360 | 1.4148 | 2.4569 | 4.4054 | 2.1486 | 1.1047 | 1.0962 | 1.9375 | 3.3564 | 2.7315 | O6 | 2.9444 | 4.2076 | 2.8471 | 2.4562 | 1.4148 | 3.7192 | 4.7238 | 2.6771 | 2.0906 | 2.0329 | 0.9685 | 4.4957 | 4.0579 | N7 | 2.5121 | 2.8797 | 3.5082 | 1.4645 | 2.4569 | 3.7192 | 3.7762 | 2.0855 | 2.7103 | 2.6461 | 4.0145 | 1.0170 | 1.0189 | H8 | 1.8913 | 0.9721 | 2.3089 | 3.2309 | 4.4054 | 4.7238 | 3.7762 | 3.5341 | 4.5951 | 5.3025 | 4.2557 | 3.5454 | 3.9028 | H9 | 2.1291 | 2.6625 | 3.0916 | 1.1000 | 2.1486 | 2.6771 | 2.0855 | 3.5341 | 3.0633 | 2.4576 | 3.0460 | 2.3675 | 2.9498 | H10 | 2.7919 | 4.0228 | 2.8257 | 2.1672 | 1.1047 | 2.0906 | 2.7103 | 4.5951 | 3.0633 | 1.7802 | 2.2878 | 3.6723 | 2.5560 | H11 | 3.4536 | 4.5203 | 3.8871 | 2.1432 | 1.0962 | 2.0329 | 2.6461 | 5.3025 | 2.4576 | 1.7802 | 2.8265 | 3.5606 | 3.0385 | H12 | 2.6309 | 3.9200 | 2.1730 | 2.6840 | 1.9375 | 0.9685 | 4.0145 | 4.2557 | 3.0460 | 2.2878 | 2.8265 | 4.7253 | 4.2246 | H13 | 2.7719 | 2.6356 | 3.9095 | 2.0665 | 3.3564 | 4.4957 | 1.0170 | 3.5454 | 2.3675 | 3.6723 | 3.5606 | 4.7253 | 1.6428 | H14 | 2.7291 | 3.1521 | 3.5077 | 2.0652 | 2.7315 | 4.0579 | 1.0189 | 3.9028 | 2.9498 | 2.5560 | 3.0385 | 4.2246 | 1.6428 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H8 | 107.744 | C1 | C4 | C5 | 110.156 | |
C1 | C4 | N7 | 113.800 | C1 | C4 | H9 | 106.712 | |
O2 | C1 | O3 | 122.719 | O2 | C1 | C4 | 111.699 | |
O3 | C1 | C4 | 125.571 | C4 | C5 | O6 | 112.625 | |
C4 | C5 | H10 | 109.222 | C4 | C5 | H11 | 107.856 | |
C4 | N7 | H13 | 111.491 | C4 | N7 | H14 | 111.257 | |
C5 | C4 | N7 | 109.913 | C5 | C4 | H9 | 108.055 | |
C5 | O6 | H12 | 107.282 | O6 | C5 | H10 | 111.554 | |
O6 | C5 | H11 | 107.430 | N7 | C4 | H9 | 107.981 | |
H10 | C5 | H11 | 107.965 | H13 | N7 | H14 | 107.598 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.822 | |||
2 | O | -0.514 | |||
3 | O | -0.571 | |||
4 | C | 0.147 | |||
5 | C | 1.165 | |||
6 | O | -0.502 | |||
7 | N | -0.159 | |||
8 | H | 0.185 | |||
9 | H | -0.258 | |||
10 | H | -0.250 | |||
11 | H | -0.191 | |||
12 | H | 0.139 | |||
13 | H | 0.002 | |||
14 | H | -0.015 |
x | y | z | Total | |
---|---|---|---|---|
2.820 | 0.699 | 0.533 | 2.953 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 9.888 | -0.041 | -0.266 |
y | -0.041 | 9.857 | -0.164 |
z | -0.266 | -0.164 | 7.591 |
<r2> | 216.552 |
---|---|
(<r2>)1/2 | 14.716 |