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 | -222.899480 |
Energy at 298.15K | -222.901351 |
HF Energy | -222.386078 |
Nuclear repulsion energy | 123.374406 |
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 | 3051 | 2933 | 0.01 | |||
2 | A1 | 2299 | 2209 | 1.09 | |||
3 | A1 | 1533 | 1473 | 16.45 | |||
4 | A1 | 885 | 850 | 8.04 | |||
5 | A1 | 602 | 579 | 0.09 | |||
6 | A1 | 168 | 161 | 7.29 | |||
7 | A2 | 1328 | 1276 | 0.00 | |||
8 | A2 | 424 | 407 | 0.00 | |||
9 | B1 | 3087 | 2967 | 0.60 | |||
10 | B1 | 993 | 955 | 0.04 | |||
11 | B1 | 393 | 377 | 0.18 | |||
12 | B2 | 2297 | 2208 | 2.75 | |||
13 | B2 | 1402 | 1347 | 0.08 | |||
14 | B2 | 962 | 925 | 10.36 | |||
15 | B2 | 421 | 405 | 0.06 |
A | B | C |
---|---|---|
0.66037 | 0.09666 | 0.08569 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.863 |
C2 | 0.000 | 1.229 | 0.032 |
C3 | 0.000 | -1.229 | 0.032 |
H4 | 0.890 | 0.000 | 1.510 |
H5 | -0.890 | 0.000 | 1.510 |
N6 | 0.000 | 2.208 | -0.613 |
N7 | 0.000 | -2.208 | -0.613 |
C1 | C2 | C3 | H4 | H5 | N6 | N7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4831 | 1.4831 | 1.1007 | 1.1007 | 2.6557 | 2.6557 | C2 | 1.4831 | 2.4574 | 2.1180 | 2.1180 | 1.1727 | 3.4969 | C3 | 1.4831 | 2.4574 | 2.1180 | 2.1180 | 3.4969 | 1.1727 | H4 | 1.1007 | 2.1180 | 2.1180 | 1.7807 | 3.1897 | 3.1897 | H5 | 1.1007 | 2.1180 | 2.1180 | 1.7807 | 3.1897 | 3.1897 | N6 | 2.6557 | 1.1727 | 3.4969 | 3.1897 | 3.1897 | 4.4164 | N7 | 2.6557 | 3.4969 | 1.1727 | 3.1897 | 3.1897 | 4.4164 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N6 | 179.307 | C1 | C3 | N7 | 179.307 | |
C2 | C1 | C3 | 111.889 | C2 | C1 | H4 | 109.224 | |
C2 | C1 | H5 | 109.224 | C3 | C1 | H4 | 109.224 | |
C3 | C1 | H5 | 109.224 | H4 | C1 | H5 | 107.973 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.472 | |||
2 | C | 0.368 | |||
3 | C | 0.368 | |||
4 | H | 0.335 | |||
5 | H | 0.335 | |||
6 | N | -0.467 | |||
7 | N | -0.467 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |