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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -261.676662 |
Energy at 298.15K | -261.672305 |
HF Energy | -260.543672 |
Nuclear repulsion energy | 166.883369 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3468 | 3468 | 0.07 | 83.60 | 0.10 | 0.18 |
2 | A1 | 1663 | 1663 | 6.19 | 26.55 | 0.21 | 0.34 |
3 | A1 | 1483 | 1483 | 6.02 | 12.36 | 0.29 | 0.45 |
4 | A1 | 1169 | 1169 | 46.36 | 6.59 | 0.39 | 0.56 |
5 | A1 | 1118 | 1118 | 0.39 | 2.08 | 0.17 | 0.30 |
6 | A1 | 1010 | 1010 | 38.43 | 4.24 | 0.13 | 0.23 |
7 | A2 | 1025 | 1025 | 0.00 | 3.25 | 0.75 | 0.86 |
8 | A2 | 717 | 717 | 0.00 | 0.07 | 0.75 | 0.86 |
9 | B1 | 970 | 970 | 31.32 | 0.26 | 0.75 | 0.86 |
10 | B1 | 703 | 703 | 0.98 | 1.19 | 0.75 | 0.86 |
11 | B2 | 3454 | 3454 | 0.25 | 54.15 | 0.75 | 0.86 |
12 | B2 | 1812 | 1812 | 0.06 | 0.99 | 0.75 | 0.86 |
13 | B2 | 1336 | 1336 | 2.55 | 1.02 | 0.75 | 0.86 |
14 | B2 | 1141 | 1141 | 0.73 | 0.51 | 0.75 | 0.86 |
15 | B2 | 1058 | 1058 | 29.72 | 5.07 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.34569 | 0.32446 | 0.16737 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.096 |
N2 | 0.000 | 1.099 | 0.353 |
N3 | 0.000 | -1.099 | 0.353 |
C4 | 0.000 | 0.715 | -0.863 |
C5 | 0.000 | -0.715 | -0.863 |
H6 | 0.000 | 1.413 | -1.676 |
H7 | 0.000 | -1.413 | -1.676 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3265 | 1.3265 | 2.0860 | 2.0860 | 3.1117 | 3.1117 | N2 | 1.3265 | 2.1974 | 1.2752 | 2.1841 | 2.0532 | 3.2290 | N3 | 1.3265 | 2.1974 | 2.1841 | 1.2752 | 3.2290 | 2.0532 | C4 | 2.0860 | 1.2752 | 2.1841 | 1.4309 | 1.0712 | 2.2786 | C5 | 2.0860 | 2.1841 | 1.2752 | 1.4309 | 2.2786 | 1.0712 | H6 | 3.1117 | 2.0532 | 3.2290 | 1.0712 | 2.2786 | 2.8266 | H7 | 3.1117 | 3.2290 | 2.0532 | 2.2786 | 1.0712 | 2.8266 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 106.589 | O1 | N3 | C5 | 106.589 | |
N2 | O1 | N3 | 111.843 | N2 | C4 | C5 | 107.490 | |
N2 | C4 | H6 | 121.861 | N3 | C5 | C4 | 107.490 | |
N3 | C5 | H7 | 121.861 | C4 | C5 | H7 | 130.649 | |
C5 | C4 | H6 | 130.649 |