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 | -208.299135 |
Energy at 298.15K | -208.305111 |
HF Energy | -207.881865 |
Nuclear repulsion energy | 119.666875 |
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 | 3763 | 3600 | 33.95 | |||
2 | A | 3617 | 3460 | 40.87 | |||
3 | A | 3199 | 3061 | 6.24 | |||
4 | A | 3147 | 3011 | 15.47 | |||
5 | A | 3071 | 2938 | 8.70 | |||
6 | A | 1727 | 1653 | 225.27 | |||
7 | A | 1683 | 1611 | 65.17 | |||
8 | A | 1559 | 1491 | 10.34 | |||
9 | A | 1557 | 1490 | 18.86 | |||
10 | A | 1469 | 1406 | 31.76 | |||
11 | A | 1398 | 1338 | 170.80 | |||
12 | A | 1147 | 1097 | 2.05 | |||
13 | A | 1105 | 1058 | 4.80 | |||
14 | A | 1028 | 984 | 12.98 | |||
15 | A | 855 | 818 | 0.70 | |||
16 | A | 638 | 610 | 63.60 | |||
17 | A | 549 | 526 | 13.73 | |||
18 | A | 533 | 510 | 66.62 | |||
19 | A | 426 | 408 | 2.84 | |||
20 | A | 389 | 372 | 272.45 | |||
21 | A | 53 | 51 | 0.19 |
A | B | C |
---|---|---|
0.34475 | 0.30370 | 0.16657 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.384 | -0.311 | -0.000 |
C2 | -0.073 | 0.141 | -0.000 |
N3 | -1.012 | -0.876 | -0.000 |
O4 | -0.408 | 1.360 | 0.000 |
H5 | 2.016 | 0.581 | -0.000 |
H6 | 1.608 | -0.914 | 0.891 |
H7 | 1.608 | -0.915 | -0.891 |
H8 | -1.992 | -0.629 | -0.001 |
H9 | -0.756 | -1.852 | 0.002 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5255 | 2.4613 | 2.4505 | 1.0937 | 1.0990 | 1.0990 | 3.3910 | 2.6369 | C2 | 1.5255 | 1.3839 | 1.2643 | 2.1351 | 2.1757 | 2.1755 | 2.0679 | 2.1067 | N3 | 2.4613 | 1.3839 | 2.3159 | 3.3603 | 2.7678 | 2.7673 | 1.0109 | 1.0090 | O4 | 2.4505 | 1.2643 | 2.3159 | 2.5465 | 3.1670 | 3.1673 | 2.5427 | 3.2307 | H5 | 1.0937 | 2.1351 | 3.3603 | 2.5465 | 1.7878 | 1.7879 | 4.1871 | 3.6886 | H6 | 1.0990 | 2.1757 | 2.7678 | 3.1670 | 1.7878 | 1.7824 | 3.7201 | 2.6945 | H7 | 1.0990 | 2.1755 | 2.7673 | 3.1673 | 1.7879 | 1.7824 | 3.7195 | 2.6956 | H8 | 3.3910 | 2.0679 | 1.0109 | 2.5427 | 4.1871 | 3.7201 | 3.7195 | 1.7386 | H9 | 2.6369 | 2.1067 | 1.0090 | 3.2307 | 3.6886 | 2.6945 | 2.6956 | 1.7386 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 115.470 | C1 | C2 | O4 | 122.618 | |
C2 | C1 | H5 | 108.077 | C2 | C1 | H6 | 110.946 | |
C2 | C1 | H7 | 110.933 | C2 | N3 | H8 | 118.590 | |
C2 | N3 | H9 | 122.609 | N3 | C2 | O4 | 121.912 | |
H5 | C1 | H6 | 109.238 | H5 | C1 | H7 | 109.252 | |
H6 | C1 | H7 | 108.369 | H8 | N3 | H9 | 118.801 |