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 | -269.410170 |
Energy at 298.15K | -269.403103 |
HF Energy | -269.588811 |
Nuclear repulsion energy | 194.622425 |
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 | 3835 | 3701 | 25.16 | |||
2 | A | 3751 | 3620 | 126.93 | |||
3 | A | 3081 | 2974 | 33.50 | |||
4 | A | 3058 | 2951 | 54.93 | |||
5 | A | 3034 | 2928 | 31.40 | |||
6 | A | 3011 | 2905 | 42.21 | |||
7 | A | 2978 | 2874 | 57.99 | |||
8 | A | 2932 | 2830 | 72.19 | |||
9 | A | 1523 | 1470 | 2.79 | |||
10 | A | 1511 | 1458 | 1.78 | |||
11 | A | 1474 | 1422 | 84.19 | |||
12 | A | 1460 | 1408 | 14.55 | |||
13 | A | 1453 | 1402 | 2.55 | |||
14 | A | 1396 | 1347 | 1.81 | |||
15 | A | 1378 | 1329 | 0.22 | |||
16 | A | 1306 | 1260 | 27.72 | |||
17 | A | 1282 | 1237 | 3.00 | |||
18 | A | 1229 | 1186 | 10.94 | |||
19 | A | 1201 | 1159 | 42.82 | |||
20 | A | 1135 | 1096 | 24.41 | |||
21 | A | 1101 | 1063 | 87.54 | |||
22 | A | 1081 | 1043 | 47.66 | |||
23 | A | 962 | 928 | 1.58 | |||
24 | A | 912 | 880 | 7.85 | |||
25 | A | 910 | 878 | 9.65 | |||
26 | A | 819 | 790 | 6.65 | |||
27 | A | 539 | 520 | 127.03 | |||
28 | A | 502 | 484 | 3.32 | |||
29 | A | 386 | 372 | 3.92 | |||
30 | A | 332 | 320 | 11.85 | |||
31 | A | 277 | 267 | 64.00 | |||
32 | A | 209 | 202 | 3.05 | |||
33 | A | 108 | 104 | 0.36 |
A | B | C |
---|---|---|
0.25600 | 0.13125 | 0.09576 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.035 | 1.041 | -0.347 |
C2 | 1.274 | 0.477 | 0.192 |
C3 | -1.276 | 0.398 | 0.283 |
H4 | -0.072 | 0.899 | -1.434 |
H5 | -0.043 | 2.121 | -0.154 |
O6 | 1.325 | -0.921 | -0.111 |
O7 | -1.476 | -0.941 | -0.120 |
H8 | 2.077 | -1.310 | 0.345 |
H9 | -0.613 | -1.371 | -0.061 |
H10 | 2.131 | 0.997 | -0.260 |
H11 | 1.324 | 0.635 | 1.281 |
H12 | -1.205 | 0.484 | 1.383 |
H13 | -2.172 | 0.952 | -0.020 |
C1 | C2 | C3 | H4 | H5 | O6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5245 | 1.5335 | 1.0962 | 1.0971 | 2.3994 | 2.4613 | 3.2353 | 2.4972 | 2.1684 | 2.1593 | 2.1619 | 2.1640 | C2 | 1.5245 | 2.5535 | 2.1529 | 2.1355 | 1.4313 | 3.1101 | 1.9644 | 2.6533 | 1.1000 | 1.1012 | 2.7506 | 3.4856 | C3 | 1.5335 | 2.5535 | 2.1560 | 2.1634 | 2.9437 | 1.4128 | 3.7640 | 1.9208 | 3.5022 | 2.7952 | 1.1058 | 1.0960 | H4 | 1.0962 | 2.1529 | 2.1560 | 1.7693 | 2.6488 | 2.6619 | 3.5586 | 2.7081 | 2.4982 | 3.0639 | 3.0645 | 2.5326 | H5 | 1.0971 | 2.1355 | 2.1634 | 1.7693 | 3.3362 | 3.3811 | 4.0640 | 3.5398 | 2.4500 | 2.4774 | 2.5286 | 2.4324 | O6 | 2.3994 | 1.4313 | 2.9437 | 2.6488 | 3.3362 | 2.8017 | 0.9615 | 1.9905 | 2.0860 | 2.0879 | 3.2575 | 3.9690 | O7 | 2.4613 | 3.1101 | 1.4128 | 2.6619 | 3.3811 | 2.8017 | 3.6026 | 0.9664 | 4.0975 | 3.5052 | 2.0889 | 2.0201 | H8 | 3.2353 | 1.9644 | 3.7640 | 3.5586 | 4.0640 | 0.9615 | 3.6026 | 2.7212 | 2.3855 | 2.2858 | 3.8819 | 4.8279 | H9 | 2.4972 | 2.6533 | 1.9208 | 2.7081 | 3.5398 | 1.9905 | 0.9664 | 2.7212 | 3.6303 | 3.0944 | 2.4244 | 2.7989 | H10 | 2.1684 | 1.1000 | 3.5022 | 2.4982 | 2.4500 | 2.0860 | 4.0975 | 2.3855 | 3.6303 | 1.7771 | 3.7543 | 4.3104 | H11 | 2.1593 | 1.1012 | 2.7952 | 3.0639 | 2.4774 | 2.0879 | 3.5052 | 2.2858 | 3.0944 | 1.7771 | 2.5356 | 3.7435 | H12 | 2.1619 | 2.7506 | 1.1058 | 3.0645 | 2.5286 | 3.2575 | 2.0889 | 3.8819 | 2.4244 | 3.7543 | 2.5356 | 1.7668 | H13 | 2.1640 | 3.4856 | 1.0960 | 2.5326 | 2.4324 | 3.9690 | 2.0201 | 4.8279 | 2.7989 | 4.3104 | 3.7435 | 1.7668 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O6 | 108.260 | C1 | C2 | H10 | 109.969 | |
C1 | C2 | H11 | 109.292 | C1 | C3 | O7 | 113.056 | |
C1 | C3 | H12 | 108.866 | C1 | C3 | H13 | 109.573 | |
C2 | C1 | C3 | 112.947 | C2 | C1 | H4 | 109.380 | |
C2 | C1 | H5 | 108.280 | C2 | O6 | H8 | 109.436 | |
C3 | C1 | H4 | 108.570 | C3 | C1 | H5 | 109.920 | |
C3 | O7 | H9 | 106.307 | H4 | C1 | H5 | 107.607 | |
O6 | C2 | H10 | 110.976 | O6 | C2 | H11 | 110.767 | |
O7 | C3 | H12 | 111.576 | O7 | C3 | H13 | 106.743 | |
H10 | C2 | H11 | 107.568 | H12 | C3 | H13 | 106.813 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.204 | |||
2 | C | -0.072 | |||
3 | C | -0.034 | |||
4 | H | 0.116 | |||
5 | H | 0.097 | |||
6 | O | -0.416 | |||
7 | O | -0.428 | |||
8 | H | 0.294 | |||
9 | H | 0.288 | |||
10 | H | 0.095 | |||
11 | H | 0.093 | |||
12 | H | 0.071 | |||
13 | H | 0.100 |
x | y | z | Total | |
---|---|---|---|---|
2.830 | 1.204 | 1.149 | 3.283 | |
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> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |