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 | -118.409355 |
Energy at 298.15K | |
HF Energy | -118.226837 |
Nuclear repulsion energy | 76.136790 |
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 | 3264 | 3131 | 12.35 | |||
2 | A | 3169 | 3040 | 14.94 | |||
3 | A | 3121 | 2994 | 28.67 | |||
4 | A | 3115 | 2989 | 32.93 | |||
5 | A | 3052 | 2928 | 26.71 | |||
6 | A | 3036 | 2913 | 18.71 | |||
7 | A | 2964 | 2844 | 28.10 | |||
8 | A | 1521 | 1459 | 3.77 | |||
9 | A | 1515 | 1453 | 6.42 | |||
10 | A | 1485 | 1425 | 1.71 | |||
11 | A | 1483 | 1422 | 2.30 | |||
12 | A | 1422 | 1364 | 2.09 | |||
13 | A | 1376 | 1320 | 2.55 | |||
14 | A | 1284 | 1232 | 0.10 | |||
15 | A | 1184 | 1136 | 0.17 | |||
16 | A | 1097 | 1053 | 0.21 | |||
17 | A | 1063 | 1020 | 1.04 | |||
18 | A | 933 | 895 | 1.16 | |||
19 | A | 890 | 854 | 0.13 | |||
20 | A | 764 | 733 | 0.76 | |||
21 | A | 489 | 470 | 49.13 | |||
22 | A | 375 | 360 | 2.10 | |||
23 | A | 246 | 236 | 0.03 | |||
24 | A | 100 | 96 | 0.52 |
A | B | C |
---|---|---|
1.10667 | 0.30195 | 0.26119 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.296 | -0.294 | -0.026 |
C2 | 0.080 | 0.553 | 0.043 |
C3 | -1.220 | -0.242 | -0.031 |
H4 | -2.087 | 0.414 | 0.022 |
H5 | -1.279 | -0.802 | -0.963 |
H6 | -1.286 | -0.954 | 0.791 |
H7 | 0.086 | 1.138 | 0.973 |
H8 | 0.106 | 1.298 | -0.757 |
H9 | 2.261 | 0.136 | -0.243 |
H10 | 1.261 | -1.333 | 0.264 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4841 | 2.5171 | 3.4573 | 2.7870 | 2.7876 | 2.1245 | 2.1182 | 1.0781 | 1.0789 | C2 | 1.4841 | 1.5259 | 2.1720 | 2.1670 | 2.1675 | 1.0986 | 1.0930 | 2.2390 | 2.2361 | C3 | 2.5171 | 1.5259 | 1.0885 | 1.0889 | 1.0895 | 2.1491 | 2.1581 | 3.5081 | 2.7260 | H4 | 3.4573 | 2.1720 | 1.0885 | 1.7617 | 1.7618 | 2.4804 | 2.4900 | 4.3654 | 3.7838 | H5 | 2.7870 | 2.1670 | 1.0889 | 1.7617 | 1.7603 | 3.0619 | 2.5245 | 3.7322 | 2.8697 | H6 | 2.7876 | 2.1675 | 1.0895 | 1.7618 | 1.7603 | 2.5086 | 3.0668 | 3.8518 | 2.6277 | H7 | 2.1245 | 1.0986 | 2.1491 | 2.4804 | 3.0619 | 2.5086 | 1.7370 | 2.6856 | 2.8259 | H8 | 2.1182 | 1.0930 | 2.1581 | 2.4900 | 2.5245 | 3.0668 | 1.7370 | 2.5022 | 3.0492 | H9 | 1.0781 | 2.2390 | 3.5081 | 4.3654 | 3.7322 | 3.8518 | 2.6856 | 2.5022 | 1.8476 | H10 | 1.0789 | 2.2361 | 2.7260 | 3.7838 | 2.8697 | 2.6277 | 2.8259 | 3.0492 | 1.8476 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 113.478 | C1 | C2 | H7 | 109.789 | |
C1 | C2 | H8 | 109.627 | C2 | C1 | H9 | 121.000 | |
C2 | C1 | H10 | 120.669 | C2 | C3 | H4 | 111.254 | |
C2 | C3 | H5 | 110.827 | C2 | C3 | H6 | 110.830 | |
C3 | C2 | H7 | 108.853 | C3 | C2 | H8 | 109.883 | |
H4 | C3 | H5 | 108.009 | H4 | C3 | H6 | 107.977 | |
H5 | C3 | H6 | 107.808 | H7 | C2 | H8 | 104.851 | |
H9 | C1 | H10 | 117.866 |