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 | -192.232418 |
Energy at 298.15K | -192.239350 |
HF Energy | -191.851504 |
Nuclear repulsion energy | 121.020322 |
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 | 3640 | 3513 | 10.05 | |||
2 | A | 3277 | 3163 | 20.07 | |||
3 | A | 3258 | 3145 | 4.51 | |||
4 | A | 3177 | 3067 | 28.75 | |||
5 | A | 3159 | 3049 | 9.53 | |||
6 | A | 3147 | 3038 | 15.95 | |||
7 | A | 1521 | 1468 | 8.08 | |||
8 | A | 1495 | 1443 | 4.53 | |||
9 | A | 1413 | 1364 | 6.79 | |||
10 | A | 1293 | 1248 | 41.46 | |||
11 | A | 1224 | 1182 | 0.61 | |||
12 | A | 1208 | 1166 | 52.30 | |||
13 | A | 1175 | 1134 | 25.54 | |||
14 | A | 1166 | 1126 | 6.73 | |||
15 | A | 1138 | 1098 | 7.58 | |||
16 | A | 1125 | 1086 | 22.72 | |||
17 | A | 947 | 915 | 4.99 | |||
18 | A | 932 | 900 | 35.21 | |||
19 | A | 857 | 827 | 19.78 | |||
20 | A | 830 | 801 | 5.29 | |||
21 | A | 750 | 724 | 12.21 | |||
22 | A | 398 | 384 | 9.62 | |||
23 | A | 395 | 382 | 16.34 | |||
24 | A | 310 | 300 | 173.40 |
A | B | C |
---|---|---|
0.52953 | 0.21749 | 0.18762 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.229 | -0.011 | 0.507 |
C2 | 0.924 | -0.770 | -0.146 |
C3 | 0.921 | 0.794 | -0.142 |
O4 | -1.508 | -0.108 | -0.198 |
H5 | -0.317 | -0.015 | 1.599 |
H6 | 1.635 | -1.293 | 0.499 |
H7 | 0.698 | -1.259 | -1.097 |
H8 | 1.623 | 1.317 | 0.513 |
H9 | 0.709 | 1.286 | -1.096 |
H10 | -1.984 | 0.753 | -0.153 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5271 | 1.5460 | 1.4639 | 1.0949 | 2.2618 | 2.2335 | 2.2783 | 2.2651 | 2.0251 | C2 | 1.5271 | 1.5641 | 2.5208 | 2.2706 | 1.0925 | 1.0927 | 2.2973 | 2.2749 | 3.2829 | C3 | 1.5460 | 1.5641 | 2.5910 | 2.2840 | 2.2966 | 2.2750 | 1.0935 | 1.0938 | 2.9047 | O4 | 1.4639 | 2.5208 | 2.5910 | 2.1573 | 3.4299 | 2.6450 | 3.5122 | 2.7681 | 0.9854 | H5 | 1.0949 | 2.2706 | 2.2840 | 2.1573 | 2.5796 | 3.1374 | 2.5914 | 3.1631 | 2.5369 | H6 | 2.2618 | 1.0925 | 2.2966 | 3.4299 | 2.5796 | 1.8503 | 2.6095 | 3.1697 | 4.2079 | H7 | 2.2335 | 1.0927 | 2.2750 | 2.6450 | 3.1374 | 1.8503 | 3.1751 | 2.5447 | 3.4830 | H8 | 2.2783 | 2.2973 | 1.0935 | 3.5122 | 2.5914 | 2.6095 | 3.1751 | 1.8506 | 3.7106 | H9 | 2.2651 | 2.2749 | 1.0938 | 2.7681 | 3.1631 | 3.1697 | 2.5447 | 1.8506 | 2.9024 | H10 | 2.0251 | 3.2829 | 2.9047 | 0.9854 | 2.5369 | 4.2079 | 3.4830 | 3.7106 | 2.9024 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.003 | C1 | C2 | H6 | 118.459 | |
C1 | C2 | H7 | 115.992 | C1 | C3 | C2 | 58.811 | |
C1 | C3 | H8 | 118.333 | C1 | C3 | H9 | 117.167 | |
C1 | O4 | H10 | 110.009 | C2 | C1 | C3 | 61.186 | |
C2 | C1 | O4 | 114.859 | C2 | C1 | H5 | 119.064 | |
C2 | C3 | H8 | 118.564 | C2 | C3 | H9 | 116.605 | |
C3 | C1 | O4 | 118.789 | C3 | C1 | H5 | 118.733 | |
C3 | C2 | H6 | 118.574 | C3 | C2 | H7 | 116.686 | |
O4 | C1 | H5 | 114.160 | H6 | C2 | H7 | 115.722 | |
H8 | C3 | H9 | 115.579 |