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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -118.144622 |
Energy at 298.15K | |
HF Energy | -117.672680 |
Nuclear repulsion energy | 75.976939 |
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 | 3317 | 3102 | 14.70 | |||
2 | A | 3210 | 3002 | 15.11 | |||
3 | A | 3169 | 2964 | 32.70 | |||
4 | A | 3165 | 2960 | 42.01 | |||
5 | A | 3110 | 2909 | 18.10 | |||
6 | A | 3088 | 2888 | 25.13 | |||
7 | A | 3033 | 2837 | 32.30 | |||
8 | A | 1535 | 1435 | 3.08 | |||
9 | A | 1526 | 1427 | 5.87 | |||
10 | A | 1512 | 1414 | 0.29 | |||
11 | A | 1506 | 1408 | 1.91 | |||
12 | A | 1451 | 1357 | 1.76 | |||
13 | A | 1401 | 1310 | 2.46 | |||
14 | A | 1302 | 1217 | 0.19 | |||
15 | A | 1209 | 1131 | 0.42 | |||
16 | A | 1109 | 1037 | 0.09 | |||
17 | A | 1083 | 1012 | 1.30 | |||
18 | A | 941 | 880 | 0.76 | |||
19 | A | 908 | 850 | 0.05 | |||
20 | A | 776 | 726 | 0.65 | |||
21 | A | 475 | 445 | 47.19 | |||
22 | A | 370 | 346 | 6.13 | |||
23 | A | 260 | 243 | 0.18 | |||
24 | A | 158 | 148 | 0.80 |
A | B | C |
---|---|---|
1.09314 | 0.30060 | 0.26123 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.297 | -0.294 | -0.039 |
C2 | 0.076 | 0.558 | 0.062 |
C3 | -1.220 | -0.247 | -0.043 |
H4 | -2.092 | 0.403 | 0.034 |
H5 | -1.271 | -0.772 | -0.997 |
H6 | -1.279 | -0.990 | 0.753 |
H7 | 0.080 | 1.102 | 1.015 |
H8 | 0.100 | 1.322 | -0.719 |
H9 | 2.242 | 0.123 | -0.352 |
H10 | 1.301 | -1.286 | 0.390 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4925 | 2.5180 | 3.4611 | 2.7824 | 2.7840 | 2.1316 | 2.1233 | 1.0795 | 1.0807 | C2 | 1.4925 | 1.5294 | 2.1739 | 2.1687 | 2.1707 | 1.0980 | 1.0923 | 2.2478 | 2.2380 | C3 | 2.5180 | 1.5294 | 1.0901 | 1.0902 | 1.0909 | 2.1518 | 2.1588 | 3.4961 | 2.7615 | H4 | 3.4611 | 2.1739 | 1.0901 | 1.7657 | 1.7661 | 2.4838 | 2.4930 | 4.3606 | 3.8072 | H5 | 2.7824 | 2.1687 | 1.0902 | 1.7657 | 1.7641 | 3.0636 | 2.5180 | 3.6826 | 2.9676 | H6 | 2.7840 | 2.1707 | 1.0909 | 1.7661 | 1.7641 | 2.5088 | 3.0683 | 3.8552 | 2.6226 | H7 | 2.1316 | 1.0980 | 2.1518 | 2.4838 | 3.0636 | 2.5088 | 1.7477 | 2.7391 | 2.7541 | H8 | 2.1233 | 1.0923 | 2.1588 | 2.4930 | 2.5180 | 3.0683 | 1.7477 | 2.4826 | 3.0782 | H9 | 1.0795 | 2.2478 | 3.4961 | 4.3606 | 3.6826 | 3.8552 | 2.7391 | 2.4826 | 1.8498 | H10 | 1.0807 | 2.2380 | 2.7615 | 3.8072 | 2.9676 | 2.6226 | 2.7541 | 3.0782 | 1.8498 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.862 | C1 | C2 | H7 | 109.804 | |
C1 | C2 | H8 | 109.484 | C2 | C1 | H9 | 121.005 | |
C2 | C1 | H10 | 120.006 | C2 | C3 | H4 | 111.062 | |
C2 | C3 | H5 | 110.642 | C2 | C3 | H6 | 110.756 | |
C3 | C2 | H7 | 108.856 | C3 | C2 | H8 | 109.732 | |
H4 | C3 | H5 | 108.162 | H4 | C3 | H6 | 108.145 | |
H5 | C3 | H6 | 107.960 | H7 | C2 | H8 | 105.862 | |
H9 | C1 | H10 | 117.819 |