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 | -208.137271 |
Energy at 298.15K | |
HF Energy | -207.643439 |
Nuclear repulsion energy | 158.866792 |
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 | 3606 | 3465 | 62.76 | |||
2 | A1 | 3261 | 3134 | 0.15 | |||
3 | A1 | 3234 | 3108 | 4.32 | |||
4 | A1 | 1484 | 1426 | 4.37 | |||
5 | A1 | 1395 | 1340 | 9.25 | |||
6 | A1 | 1162 | 1117 | 0.02 | |||
7 | A1 | 1074 | 1032 | 14.93 | |||
8 | A1 | 1018 | 978 | 24.52 | |||
9 | A1 | 927 | 891 | 0.78 | |||
10 | A2 | 828 | 796 | 0.00 | |||
11 | A2 | 706 | 678 | 0.00 | |||
12 | A2 | 624 | 600 | 0.00 | |||
13 | B1 | 831 | 799 | 1.70 | |||
14 | B1 | 732 | 704 | 135.14 | |||
15 | B1 | 636 | 611 | 0.41 | |||
16 | B1 | 554 | 532 | 135.99 | |||
17 | B2 | 3251 | 3124 | 6.37 | |||
18 | B2 | 3223 | 3098 | 2.07 | |||
19 | B2 | 1573 | 1511 | 10.68 | |||
20 | B2 | 1441 | 1385 | 14.09 | |||
21 | B2 | 1334 | 1282 | 0.33 | |||
22 | B2 | 1175 | 1129 | 0.00 | |||
23 | B2 | 1064 | 1022 | 16.39 | |||
24 | B2 | 914 | 878 | 0.85 |
A | B | C |
---|---|---|
0.29611 | 0.29432 | 0.14760 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.142 |
H2 | 0.000 | 0.000 | 2.153 |
C3 | 0.000 | 1.143 | 0.330 |
C4 | 0.000 | -1.143 | 0.330 |
C5 | 0.000 | 0.725 | -0.991 |
C6 | 0.000 | -0.725 | -0.991 |
H7 | 0.000 | 2.138 | 0.757 |
H8 | 0.000 | -2.138 | 0.757 |
H9 | 0.000 | 1.367 | -1.863 |
H10 | 0.000 | -1.367 | -1.863 |
N1 | H2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0119 | 1.4015 | 1.4015 | 2.2526 | 2.2526 | 2.1720 | 2.1720 | 3.3010 | 3.3010 | H2 | 1.0119 | 2.1516 | 2.1516 | 3.2271 | 3.2271 | 2.5535 | 2.5535 | 4.2427 | 4.2427 | C3 | 1.4015 | 2.1516 | 2.2859 | 1.3864 | 2.2880 | 1.0821 | 3.3081 | 2.2048 | 3.3336 | C4 | 1.4015 | 2.1516 | 2.2859 | 2.2880 | 1.3864 | 3.3081 | 1.0821 | 3.3336 | 2.2048 | C5 | 2.2526 | 3.2271 | 1.3864 | 2.2880 | 1.4492 | 2.2477 | 3.3537 | 1.0830 | 2.2663 | C6 | 2.2526 | 3.2271 | 2.2880 | 1.3864 | 1.4492 | 3.3537 | 2.2477 | 2.2663 | 1.0830 | H7 | 2.1720 | 2.5535 | 1.0821 | 3.3081 | 2.2477 | 3.3537 | 4.2752 | 2.7304 | 4.3757 | H8 | 2.1720 | 2.5535 | 3.3081 | 1.0821 | 3.3537 | 2.2477 | 4.2752 | 4.3757 | 2.7304 | H9 | 3.3010 | 4.2427 | 2.2048 | 3.3336 | 1.0830 | 2.2663 | 2.7304 | 4.3757 | 2.7348 | H10 | 3.3010 | 4.2427 | 3.3336 | 2.2048 | 2.2663 | 1.0830 | 4.3757 | 2.7304 | 2.7348 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C5 | 107.799 | N1 | C3 | H7 | 121.445 | |
N1 | C4 | C6 | 107.799 | N1 | C4 | H8 | 121.445 | |
H2 | N1 | C3 | 125.361 | H2 | N1 | C4 | 125.361 | |
C3 | N1 | C4 | 109.278 | C3 | C5 | C6 | 107.562 | |
C3 | C5 | H9 | 126.028 | C4 | C6 | C5 | 107.562 | |
C4 | C6 | H10 | 126.028 | C5 | C3 | H7 | 130.756 | |
C5 | C6 | H10 | 126.409 | C6 | C4 | H8 | 130.756 | |
C6 | C5 | H9 | 126.409 |