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 | -34.357052 |
Energy at 298.15K | |
HF Energy | -33.756698 |
Nuclear repulsion energy | 68.675482 |
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 | 3209 | 3058 | 1.70 | |||
2 | A1 | 3054 | 2910 | 18.69 | |||
3 | A1 | 1536 | 1463 | 2.49 | |||
4 | A1 | 1495 | 1424 | 1.03 | |||
5 | A1 | 1438 | 1370 | 23.74 | |||
6 | A1 | 1108 | 1056 | 4.42 | |||
7 | A1 | 886 | 844 | 0.39 | |||
8 | A1 | 377 | 359 | 0.61 | |||
9 | A2 | 3149 | 3000 | 0.00 | |||
10 | A2 | 1510 | 1439 | 0.00 | |||
11 | A2 | 1066 | 1015 | 0.00 | |||
12 | A2 | 456 | 434 | 0.00 | |||
13 | A2 | 177i | 168i | 0.00 | |||
14 | B1 | 3146 | 2997 | 41.60 | |||
15 | B1 | 1542 | 1469 | 25.05 | |||
16 | B1 | 954 | 909 | 6.40 | |||
17 | B1 | 228 | 217 | 0.48 | |||
18 | B2 | 3209 | 3057 | 34.46 | |||
19 | B2 | 3054 | 2909 | 3.06 | |||
20 | B2 | 1498 | 1427 | 15.97 | |||
21 | B2 | 1423 | 1356 | 0.36 | |||
22 | B2 | 1187 | 1131 | 9.28 | |||
23 | B2 | 983 | 937 | 7.67 | |||
24 | B2 | 607 | 579 | 0.09 |
A | B | C |
---|---|---|
0.53125 | 0.22209 | 0.16654 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.637 | -0.793 |
N2 | 0.000 | -0.637 | -0.793 |
C3 | 0.000 | 1.361 | 0.512 |
C4 | 0.000 | -1.361 | 0.512 |
H5 | 0.000 | 2.425 | 0.278 |
H6 | 0.000 | -2.425 | 0.278 |
H7 | -0.892 | 1.115 | 1.101 |
H8 | 0.892 | 1.115 | 1.101 |
H9 | 0.892 | -1.115 | 1.101 |
H10 | -0.892 | -1.115 | 1.101 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2749 | 1.4920 | 2.3866 | 2.0845 | 3.2449 | 2.1473 | 2.1473 | 2.7300 | 2.7300 | N2 | 1.2749 | 2.3866 | 1.4920 | 3.2449 | 2.0845 | 2.7300 | 2.7300 | 2.1473 | 2.1473 | C3 | 1.4920 | 2.3866 | 2.7218 | 1.0899 | 3.7936 | 1.0970 | 1.0970 | 2.6967 | 2.6967 | C4 | 2.3866 | 1.4920 | 2.7218 | 3.7936 | 1.0899 | 2.6967 | 2.6967 | 1.0970 | 1.0970 | H5 | 2.0845 | 3.2449 | 1.0899 | 3.7936 | 4.8510 | 1.7861 | 1.7861 | 3.7424 | 3.7424 | H6 | 3.2449 | 2.0845 | 3.7936 | 1.0899 | 4.8510 | 3.7424 | 3.7424 | 1.7861 | 1.7861 | H7 | 2.1473 | 2.7300 | 1.0970 | 2.6967 | 1.7861 | 3.7424 | 1.7842 | 2.8556 | 2.2296 | H8 | 2.1473 | 2.7300 | 1.0970 | 2.6967 | 1.7861 | 3.7424 | 1.7842 | 2.2296 | 2.8556 | H9 | 2.7300 | 2.1473 | 2.6967 | 1.0970 | 3.7424 | 1.7861 | 2.8556 | 2.2296 | 1.7842 | H10 | 2.7300 | 2.1473 | 2.6967 | 1.0970 | 3.7424 | 1.7861 | 2.2296 | 2.8556 | 1.7842 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 119.006 | N1 | C3 | H5 | 106.644 | |
N1 | C3 | H7 | 111.152 | N1 | C3 | H8 | 111.152 | |
N2 | N1 | C3 | 119.006 | N2 | C4 | H6 | 106.644 | |
N2 | C4 | H9 | 111.152 | N2 | C4 | H10 | 111.152 | |
H5 | C3 | H7 | 109.518 | H5 | C3 | H8 | 109.518 | |
H6 | C4 | H9 | 109.518 | H6 | C4 | H10 | 109.518 | |
H7 | C3 | H8 | 108.823 | H9 | C4 | H10 | 108.823 |