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 | -192.960577 |
Energy at 298.15K | -192.967582 |
HF Energy | -192.739643 |
Nuclear repulsion energy | 124.356969 |
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 | 3805 | 3805 | 12.58 | |||
2 | A | 3260 | 3260 | 19.30 | |||
3 | A | 3243 | 3243 | 4.09 | |||
4 | A | 3165 | 3165 | 8.29 | |||
5 | A | 3154 | 3154 | 17.86 | |||
6 | A | 3134 | 3134 | 42.23 | |||
7 | A | 1534 | 1534 | 14.30 | |||
8 | A | 1480 | 1480 | 3.43 | |||
9 | A | 1440 | 1440 | 3.84 | |||
10 | A | 1323 | 1323 | 93.32 | |||
11 | A | 1245 | 1245 | 51.35 | |||
12 | A | 1215 | 1215 | 0.20 | |||
13 | A | 1205 | 1205 | 6.81 | |||
14 | A | 1138 | 1138 | 0.81 | |||
15 | A | 1076 | 1076 | 3.83 | |||
16 | A | 1057 | 1057 | 24.28 | |||
17 | A | 999 | 999 | 13.09 | |||
18 | A | 944 | 944 | 25.43 | |||
19 | A | 849 | 849 | 10.05 | |||
20 | A | 827 | 827 | 6.48 | |||
21 | A | 770 | 770 | 4.52 | |||
22 | A | 414 | 414 | 25.05 | |||
23 | A | 409 | 409 | 10.73 | |||
24 | A | 331 | 331 | 123.10 |
A | B | C |
---|---|---|
0.55884 | 0.23083 | 0.19896 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.237 | -0.013 | 0.483 |
C2 | 0.906 | -0.744 | -0.135 |
C3 | 0.888 | 0.773 | -0.138 |
O4 | -1.458 | -0.109 | -0.199 |
H5 | -0.316 | -0.015 | 1.568 |
H6 | 1.607 | -1.258 | 0.510 |
H7 | 0.695 | -1.237 | -1.075 |
H8 | 1.575 | 1.304 | 0.510 |
H9 | 0.678 | 1.256 | -1.084 |
H10 | -1.921 | 0.727 | -0.096 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4907 | 1.5062 | 1.4016 | 1.0878 | 2.2249 | 2.1890 | 2.2400 | 2.2140 | 1.9287 | C2 | 1.4907 | 1.5173 | 2.4483 | 2.2190 | 1.0824 | 1.0820 | 2.2491 | 2.2253 | 3.1872 | C3 | 1.5062 | 1.5173 | 2.5070 | 2.2313 | 2.2497 | 2.2262 | 1.0831 | 1.0828 | 2.8098 | O4 | 1.4016 | 2.4483 | 2.5070 | 2.1058 | 3.3488 | 2.5829 | 3.4200 | 2.6847 | 0.9618 | H5 | 1.0878 | 2.2190 | 2.2313 | 2.1058 | 2.5221 | 3.0819 | 2.5362 | 3.1038 | 2.4284 | H6 | 2.2249 | 1.0824 | 2.2497 | 3.3488 | 2.5221 | 1.8290 | 2.5620 | 3.1181 | 4.0934 | H7 | 2.1890 | 1.0820 | 2.2262 | 2.5829 | 3.0819 | 1.8290 | 3.1215 | 2.4929 | 3.4143 | H8 | 2.2400 | 2.2491 | 1.0831 | 3.4200 | 2.5362 | 2.5620 | 3.1215 | 1.8296 | 3.5946 | H9 | 2.2140 | 2.2253 | 1.0828 | 2.6847 | 3.1038 | 3.1181 | 2.4929 | 1.8296 | 2.8301 | H10 | 1.9287 | 3.1872 | 2.8098 | 0.9618 | 2.4284 | 4.0934 | 3.4143 | 3.5946 | 2.8301 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.089 | C1 | C2 | H6 | 118.831 | |
C1 | C2 | H7 | 115.696 | C1 | C3 | C2 | 59.081 | |
C1 | C3 | H8 | 118.878 | C1 | C3 | H9 | 116.601 | |
C1 | O4 | H10 | 107.940 | C2 | C1 | C3 | 60.830 | |
C2 | C1 | O4 | 115.625 | C2 | C1 | H5 | 117.916 | |
C2 | C3 | H8 | 118.794 | C2 | C3 | H9 | 116.722 | |
C3 | C1 | O4 | 119.077 | C3 | C1 | H5 | 117.768 | |
C3 | C2 | H6 | 118.895 | C3 | C2 | H7 | 116.850 | |
O4 | C1 | H5 | 114.954 | H6 | C2 | H7 | 115.343 | |
H8 | C3 | H9 | 115.285 |