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 | -187.391844 |
Energy at 298.15K | -187.399151 |
HF Energy | -186.969801 |
Nuclear repulsion energy | 118.643738 |
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 | 3211 | 3065 | 2.21 | |||
2 | A1 | 3078 | 2937 | 7.40 | |||
3 | A1 | 1571 | 1499 | 0.03 | |||
4 | A1 | 1470 | 1403 | 14.12 | |||
5 | A1 | 1265 | 1208 | 6.01 | |||
6 | A1 | 1071 | 1022 | 12.74 | |||
7 | A1 | 757 | 723 | 1.10 | |||
8 | A1 | 359 | 343 | 0.64 | |||
9 | A2 | 3150 | 3007 | 0.00 | |||
10 | A2 | 1580 | 1508 | 0.00 | |||
11 | A2 | 1101 | 1051 | 0.00 | |||
12 | A2 | 440 | 420 | 0.00 | |||
13 | A2 | 101 | 97 | 0.00 | |||
14 | B1 | 3148 | 3005 | 30.43 | |||
15 | B1 | 1603 | 1530 | 25.19 | |||
16 | B1 | 969 | 925 | 0.98 | |||
17 | B1 | 202 | 192 | 0.08 | |||
18 | B2 | 3209 | 3063 | 24.40 | |||
19 | B2 | 3076 | 2936 | 0.12 | |||
20 | B2 | 1560 | 1489 | 13.19 | |||
21 | B2 | 1440 | 1374 | 0.68 | |||
22 | B2 | 1183 | 1129 | 4.41 | |||
23 | B2 | 827 | 790 | 14.80 | |||
24 | B2 | 576 | 550 | 0.00 |
A | B | C |
---|---|---|
0.50227 | 0.21424 | 0.15931 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.651 | 0.818 |
N2 | 0.000 | -0.651 | 0.818 |
C3 | 0.000 | 1.389 | -0.534 |
C4 | 0.000 | -1.389 | -0.534 |
H5 | 0.000 | 2.452 | -0.295 |
H6 | 0.000 | -2.452 | -0.295 |
H7 | 0.893 | 1.133 | -1.115 |
H8 | -0.893 | 1.133 | -1.115 |
H9 | -0.893 | -1.133 | -1.115 |
H10 | 0.893 | -1.133 | -1.115 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3015 | 1.5406 | 2.4474 | 2.1174 | 3.2962 | 2.1836 | 2.1836 | 2.7781 | 2.7781 | N2 | 1.3015 | 2.4474 | 1.5406 | 3.2962 | 2.1174 | 2.7781 | 2.7781 | 2.1836 | 2.1836 | C3 | 1.5406 | 2.4474 | 2.7784 | 1.0889 | 3.8483 | 1.0959 | 1.0959 | 2.7381 | 2.7381 | C4 | 2.4474 | 1.5406 | 2.7784 | 3.8483 | 1.0889 | 2.7381 | 2.7381 | 1.0959 | 1.0959 | H5 | 2.1174 | 3.2962 | 1.0889 | 3.8483 | 4.9033 | 1.7912 | 1.7912 | 3.7842 | 3.7842 | H6 | 3.2962 | 2.1174 | 3.8483 | 1.0889 | 4.9033 | 3.7842 | 3.7842 | 1.7912 | 1.7912 | H7 | 2.1836 | 2.7781 | 1.0959 | 2.7381 | 1.7912 | 3.7842 | 1.7862 | 2.8855 | 2.2662 | H8 | 2.1836 | 2.7781 | 1.0959 | 2.7381 | 1.7912 | 3.7842 | 1.7862 | 2.2662 | 2.8855 | H9 | 2.7781 | 2.1836 | 2.7381 | 1.0959 | 3.7842 | 1.7912 | 2.8855 | 2.2662 | 1.7862 | H10 | 2.7781 | 2.1836 | 2.7381 | 1.0959 | 3.7842 | 1.7912 | 2.2662 | 2.8855 | 1.7862 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 118.641 | N1 | C3 | H5 | 105.988 | |
N1 | C3 | H7 | 110.698 | N1 | C3 | H8 | 110.698 | |
N2 | N1 | C3 | 118.641 | N2 | C4 | H6 | 105.988 | |
N2 | C4 | H9 | 110.698 | N2 | C4 | H10 | 110.698 | |
H5 | C3 | H7 | 110.134 | H5 | C3 | H8 | 110.134 | |
H6 | C4 | H9 | 110.134 | H6 | C4 | H10 | 110.134 | |
H7 | C3 | H8 | 109.160 | H9 | C4 | H10 | 109.160 |