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 | -342.742275 |
Energy at 298.15K | -342.752708 |
Nuclear repulsion energy | 265.239753 |
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 | 3579 | 3434 | 7.38 | |||
2 | A | 3546 | 3402 | 0.84 | |||
3 | A | 3394 | 3257 | 48.97 | |||
4 | A | 3126 | 2999 | 20.51 | |||
5 | A | 3124 | 2998 | 41.63 | |||
6 | A | 3079 | 2954 | 34.42 | |||
7 | A | 3048 | 2924 | 31.62 | |||
8 | A | 3033 | 2909 | 42.48 | |||
9 | A | 1573 | 1509 | 12.24 | |||
10 | A | 1554 | 1491 | 16.05 | |||
11 | A | 1484 | 1423 | 60.88 | |||
12 | A | 1451 | 1392 | 32.83 | |||
13 | A | 1423 | 1365 | 6.76 | |||
14 | A | 1396 | 1339 | 16.74 | |||
15 | A | 1345 | 1290 | 25.34 | |||
16 | A | 1298 | 1245 | 22.66 | |||
17 | A | 1248 | 1197 | 11.32 | |||
18 | A | 1226 | 1176 | 2.93 | |||
19 | A | 1189 | 1141 | 30.31 | |||
20 | A | 1136 | 1090 | 5.11 | |||
21 | A | 1077 | 1033 | 30.74 | |||
22 | A | 1042 | 999 | 125.64 | |||
23 | A | 1032 | 990 | 44.34 | |||
24 | A | 984 | 944 | 14.49 | |||
25 | A | 951 | 912 | 19.35 | |||
26 | A | 839 | 805 | 15.49 | |||
27 | A | 662 | 635 | 72.08 | |||
28 | A | 637 | 612 | 95.20 | |||
29 | A | 483 | 464 | 12.80 | |||
30 | A | 396 | 380 | 11.70 | |||
31 | A | 311 | 298 | 2.60 | |||
32 | A | 268 | 257 | 115.41 | |||
33 | A | 256 | 245 | 43.08 | |||
34 | A | 243 | 233 | 123.62 | |||
35 | A | 178 | 171 | 12.26 | |||
36 | A | 118 | 113 | 1.01 |
A | B | C |
---|---|---|
0.16063 | 0.09202 | 0.07130 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.415 | -0.766 | 1.506 |
H2 | 0.044 | -1.569 | 0.805 |
C3 | -0.715 | -0.795 | 0.660 |
H4 | 0.360 | 0.907 | 1.461 |
C5 | -0.024 | 0.559 | 0.498 |
H6 | 1.577 | 1.408 | -0.657 |
H7 | 0.715 | 0.040 | -1.431 |
C8 | 1.132 | 0.418 | -0.488 |
H9 | 2.765 | -0.739 | -0.535 |
O10 | 2.061 | -0.524 | 0.127 |
H11 | -2.032 | -1.726 | -0.564 |
O12 | -1.431 | -0.943 | -0.616 |
H13 | -1.547 | 0.944 | -0.607 |
O14 | -0.982 | 1.518 | -0.011 |
H1 | H2 | C3 | H4 | C5 | H6 | H7 | C8 | H9 | O10 | H11 | O12 | H13 | O14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.8071 | 1.0981 | 2.4398 | 2.1690 | 4.2846 | 3.7168 | 3.4446 | 4.6515 | 3.7471 | 2.3630 | 2.1293 | 2.7212 | 2.7761 | H2 | 1.8071 | 1.0943 | 2.5812 | 2.1508 | 3.6538 | 2.8354 | 2.6082 | 3.1441 | 2.3702 | 2.4919 | 2.1422 | 3.2924 | 3.3542 | C3 | 1.0981 | 1.0943 | 2.1669 | 1.5284 | 3.4414 | 2.6678 | 2.4905 | 3.6800 | 2.8399 | 2.0241 | 1.4705 | 2.3064 | 2.4232 | H4 | 2.4398 | 2.5812 | 2.1669 | 1.0933 | 2.4935 | 3.0401 | 2.1523 | 3.5323 | 2.5922 | 4.0929 | 3.3081 | 2.8127 | 2.0830 | C5 | 2.1690 | 2.1508 | 1.5284 | 1.0933 | 2.1495 | 2.1306 | 1.5263 | 3.2449 | 2.3784 | 3.2214 | 2.3399 | 1.9205 | 1.4482 | H6 | 4.2846 | 3.6538 | 3.4414 | 2.4935 | 2.1495 | 1.7925 | 1.0985 | 2.4565 | 2.1405 | 4.7807 | 3.8179 | 3.1586 | 2.6416 | H7 | 3.7168 | 2.8354 | 2.6678 | 3.0401 | 2.1306 | 1.7925 | 1.0988 | 2.3683 | 2.1348 | 3.3793 | 2.4976 | 2.5719 | 2.6616 | C8 | 3.4446 | 2.6082 | 2.4905 | 2.1523 | 1.5263 | 1.0985 | 1.0988 | 2.0010 | 1.4584 | 3.8231 | 2.9052 | 2.7331 | 2.4308 | H9 | 4.6515 | 3.1441 | 3.6800 | 3.5323 | 3.2449 | 2.4565 | 2.3683 | 2.0010 | 0.9903 | 4.8975 | 4.2017 | 4.6288 | 4.4053 | O10 | 3.7471 | 2.3702 | 2.8399 | 2.5922 | 2.3784 | 2.1405 | 2.1348 | 1.4584 | 0.9903 | 4.3216 | 3.5949 | 3.9635 | 3.6671 | H11 | 2.3630 | 2.4919 | 2.0241 | 4.0929 | 3.2214 | 4.7807 | 3.3793 | 3.8231 | 4.8975 | 4.3216 | 0.9884 | 2.7135 | 3.4540 | O12 | 2.1293 | 2.1422 | 1.4705 | 3.3081 | 2.3399 | 3.8179 | 2.4976 | 2.9052 | 4.2017 | 3.5949 | 0.9884 | 1.8900 | 2.5736 | H13 | 2.7212 | 3.2924 | 2.3064 | 2.8127 | 1.9205 | 3.1586 | 2.5719 | 2.7331 | 4.6288 | 3.9635 | 2.7135 | 1.8900 | 1.0021 | O14 | 2.7761 | 3.3542 | 2.4232 | 2.0830 | 1.4482 | 2.6416 | 2.6616 | 2.4308 | 4.4053 | 3.6671 | 3.4540 | 2.5736 | 1.0021 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 111.027 | H1 | C3 | C5 | 110.266 | |
H1 | C3 | O12 | 111.157 | H2 | C3 | C5 | 109.059 | |
H2 | C3 | O12 | 112.451 | C3 | C5 | H4 | 110.380 | |
C3 | C5 | C8 | 109.229 | C3 | C5 | O14 | 108.960 | |
C3 | O12 | H11 | 109.234 | H4 | C5 | C8 | 109.377 | |
H4 | C5 | O14 | 109.296 | C5 | C3 | O12 | 102.551 | |
C5 | C8 | H6 | 108.861 | C5 | C8 | H7 | 107.384 | |
C5 | C8 | O10 | 105.640 | C5 | O14 | H13 | 101.660 | |
H6 | C8 | H7 | 109.331 | H6 | C8 | O10 | 112.926 | |
H7 | C8 | O10 | 112.436 | C8 | C5 | O14 | 109.585 | |
C8 | O10 | H9 | 108.086 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.208 | |||
2 | H | 0.233 | |||
3 | C | -0.219 | |||
4 | H | 0.237 | |||
5 | C | -0.035 | |||
6 | H | 0.209 | |||
7 | H | 0.206 | |||
8 | C | -0.191 | |||
9 | H | 0.354 | |||
10 | O | -0.573 | |||
11 | H | 0.368 | |||
12 | O | -0.577 | |||
13 | H | 0.359 | |||
14 | O | -0.580 |
x | y | z | Total | |
---|---|---|---|---|
-0.104 | -2.860 | -0.835 | 2.982 | |
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> | 171.248 |
---|---|
(<r2>)1/2 | 13.086 |