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 | 2B1 |
hartrees | |
---|---|
Energy at 0K | -224.903821 |
Energy at 298.15K | |
HF Energy | -224.206799 |
Nuclear repulsion energy | 154.271209 |
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 | 3339 | 3120 | 0.81 | |||
2 | A1 | 3329 | 3111 | 22.69 | |||
3 | A1 | 1517 | 1418 | 54.26 | |||
4 | A1 | 1424 | 1330 | 81.42 | |||
5 | A1 | 1234 | 1153 | 55.36 | |||
6 | A1 | 1088 | 1016 | 22.94 | |||
7 | A1 | 946 | 884 | 1.95 | |||
8 | A2 | 1010 | 944 | 0.00 | |||
9 | A2 | 610 | 570 | 0.00 | |||
10 | B1 | 968 | 904 | 3.81 | |||
11 | B1 | 897 | 838 | 8.97 | |||
12 | B1 | 537 | 501 | 42.56 | |||
13 | B2 | 3313 | 3095 | 0.07 | |||
14 | B2 | 1693 | 1582 | 56.50 | |||
15 | B2 | 1341 | 1253 | 0.04 | |||
16 | B2 | 1244 | 1163 | 37.94 | |||
17 | B2 | 1000 | 934 | 45.37 | |||
18 | B2 | 282i | 264i | 0.15 |
A | B | C |
---|---|---|
0.36227 | 0.31109 | 0.16737 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.083 |
N2 | 0.000 | 1.165 | 0.369 |
N3 | 0.000 | -1.165 | 0.369 |
C4 | 0.000 | 0.718 | -0.866 |
C5 | 0.000 | -0.718 | -0.866 |
H6 | 0.000 | 0.000 | 2.161 |
H7 | 0.000 | 1.376 | -1.721 |
H8 | 0.000 | -1.376 | -1.721 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3660 | 1.3660 | 2.0765 | 2.0765 | 1.0785 | 3.1235 | 3.1235 | N2 | 1.3660 | 2.3298 | 1.3135 | 2.2518 | 2.1372 | 2.1015 | 3.2902 | N3 | 1.3660 | 2.3298 | 2.2518 | 1.3135 | 2.1372 | 3.2902 | 2.1015 | C4 | 2.0765 | 1.3135 | 2.2518 | 1.4359 | 3.1109 | 1.0793 | 2.2617 | C5 | 2.0765 | 2.2518 | 1.3135 | 1.4359 | 3.1109 | 2.2617 | 1.0793 | H6 | 1.0785 | 2.1372 | 2.1372 | 3.1109 | 3.1109 | 4.1192 | 4.1192 | H7 | 3.1235 | 2.1015 | 3.2902 | 1.0793 | 2.2617 | 4.1192 | 2.7511 | H8 | 3.1235 | 3.2902 | 2.1015 | 2.2617 | 1.0793 | 4.1192 | 2.7511 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 101.590 | C1 | N3 | C5 | 101.590 | |
N2 | C1 | N3 | 117.034 | N2 | C1 | H6 | 121.483 | |
N2 | C4 | C5 | 109.893 | N2 | C4 | H7 | 122.570 | |
N3 | C1 | H6 | 121.483 | N3 | C5 | C4 | 109.893 | |
N3 | C5 | H8 | 122.570 | C4 | C5 | H8 | 127.537 | |
C5 | C4 | H7 | 127.537 |