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 | -191.217658 |
Energy at 298.15K | -191.223953 |
HF Energy | -190.848223 |
Nuclear repulsion energy | 115.531098 |
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 | 3641 | 3392 | 0.48 | |||
2 | A | 3289 | 3064 | 17.50 | |||
3 | A | 3244 | 3022 | 2.20 | |||
4 | A | 3207 | 2988 | 8.79 | |||
5 | A | 3099 | 2887 | 52.39 | |||
6 | A | 3066 | 2856 | 42.23 | |||
7 | A | 1773 | 1652 | 1.13 | |||
8 | A | 1633 | 1521 | 1.29 | |||
9 | A | 1560 | 1453 | 7.35 | |||
10 | A | 1509 | 1406 | 5.09 | |||
11 | A | 1387 | 1293 | 0.08 | |||
12 | A | 1324 | 1234 | 36.86 | |||
13 | A | 1298 | 1209 | 39.97 | |||
14 | A | 1199 | 1117 | 12.49 | |||
15 | A | 1079 | 1005 | 23.30 | |||
16 | A | 1070 | 997 | 18.06 | |||
17 | A | 1035 | 964 | 41.33 | |||
18 | A | 1013 | 944 | 47.07 | |||
19 | A | 934 | 870 | 7.33 | |||
20 | A | 657 | 612 | 4.70 | |||
21 | A | 474 | 442 | 4.61 | |||
22 | A | 323 | 301 | 12.80 | |||
23 | A | 280 | 261 | 159.23 | |||
24 | A | 98 | 92 | 1.23 |
A | B | C |
---|---|---|
0.96353 | 0.14102 | 0.13260 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.573 | 0.506 | 0.223 |
C2 | -0.666 | -0.360 | 0.215 |
C3 | -1.866 | 0.050 | -0.180 |
O4 | 1.668 | -0.336 | -0.257 |
H5 | 0.418 | 1.385 | -0.414 |
H6 | 0.768 | 0.857 | 1.245 |
H7 | -0.505 | -1.365 | 0.586 |
H8 | -2.733 | -0.597 | -0.142 |
H9 | -2.035 | 1.050 | -0.565 |
H10 | 2.503 | 0.179 | -0.207 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5111 | 2.5137 | 1.4629 | 1.0963 | 1.0976 | 2.1902 | 3.5042 | 2.7777 | 2.0046 | C2 | 1.5111 | 1.3289 | 2.3807 | 2.1483 | 2.1439 | 1.0837 | 2.1116 | 2.1146 | 3.2417 | C3 | 2.5137 | 1.3289 | 3.5559 | 2.6564 | 3.1018 | 2.1078 | 1.0825 | 1.0848 | 4.3712 | O4 | 1.4629 | 2.3807 | 3.5559 | 2.1328 | 2.1189 | 2.5479 | 4.4101 | 3.9656 | 0.9828 | H5 | 1.0963 | 2.1483 | 2.6564 | 2.1328 | 1.7752 | 3.0689 | 3.7330 | 2.4806 | 2.4172 | H6 | 1.0976 | 2.1439 | 3.1018 | 2.1189 | 1.7752 | 2.6449 | 4.0371 | 3.3419 | 2.3615 | H7 | 2.1902 | 1.0837 | 2.1078 | 2.5479 | 3.0689 | 2.6449 | 2.4667 | 3.0821 | 3.4733 | H8 | 3.5042 | 2.1116 | 1.0825 | 4.4101 | 3.7330 | 4.0371 | 2.4667 | 1.8384 | 5.2937 | H9 | 2.7777 | 2.1146 | 1.0848 | 3.9656 | 2.4806 | 3.3419 | 3.0821 | 1.8384 | 4.6345 | H10 | 2.0046 | 3.2417 | 4.3712 | 0.9828 | 2.4172 | 2.3615 | 3.4733 | 5.2937 | 4.6345 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.413 | C1 | C2 | H7 | 114.131 | |
C1 | O4 | H10 | 108.497 | C2 | C1 | O4 | 106.348 | |
C2 | C1 | H5 | 109.947 | C2 | C1 | H6 | 109.519 | |
C2 | C3 | H8 | 121.930 | C2 | C3 | H9 | 122.023 | |
C3 | C2 | H7 | 121.443 | O4 | C1 | H5 | 112.106 | |
O4 | C1 | H6 | 110.880 | H5 | C1 | H6 | 108.027 | |
H8 | C3 | H9 | 116.046 |