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 | -225.523650 |
Energy at 298.15K | -225.529643 |
HF Energy | -224.768998 |
Nuclear repulsion energy | 166.326663 |
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 | 3246 | 3107 | 13.65 | |||
2 | A1 | 3093 | 2961 | 1.01 | |||
3 | A1 | 1738 | 1664 | 24.36 | |||
4 | A1 | 1465 | 1403 | 7.79 | |||
5 | A1 | 1415 | 1355 | 12.33 | |||
6 | A1 | 1269 | 1215 | 4.52 | |||
7 | A1 | 1043 | 999 | 1.57 | |||
8 | A1 | 938 | 898 | 16.24 | |||
9 | A2 | 1171 | 1121 | 0.00 | |||
10 | A2 | 882 | 845 | 0.00 | |||
11 | A2 | 536 | 513 | 0.00 | |||
12 | B1 | 3141 | 3008 | 0.34 | |||
13 | B1 | 1037 | 993 | 22.18 | |||
14 | B1 | 819 | 785 | 10.17 | |||
15 | B1 | 352 | 337 | 35.27 | |||
16 | B2 | 3231 | 3093 | 6.58 | |||
17 | B2 | 1792 | 1716 | 0.07 | |||
18 | B2 | 1429 | 1368 | 35.95 | |||
19 | B2 | 1255 | 1202 | 4.29 | |||
20 | B2 | 1095 | 1049 | 33.22 | |||
21 | B2 | 942 | 902 | 65.53 |
A | B | C |
---|---|---|
0.36040 | 0.30250 | 0.16986 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.207 |
N2 | 0.000 | 0.997 | 0.281 |
N3 | 0.000 | -0.997 | 0.281 |
C4 | 0.000 | 0.732 | -0.948 |
C5 | 0.000 | -0.732 | -0.948 |
H6 | -0.899 | 0.000 | 1.833 |
H7 | 0.899 | 0.000 | 1.833 |
H8 | 0.000 | 1.484 | -1.730 |
H9 | 0.000 | -1.484 | -1.730 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3612 | 1.3612 | 2.2767 | 2.2767 | 1.0950 | 1.0950 | 3.2912 | 3.2912 | N2 | 1.3612 | 1.9946 | 1.2577 | 2.1216 | 2.0521 | 2.0521 | 2.0693 | 3.1939 | N3 | 1.3612 | 1.9946 | 2.1216 | 1.2577 | 2.0521 | 2.0521 | 3.1939 | 2.0693 | C4 | 2.2767 | 1.2577 | 2.1216 | 1.4637 | 3.0132 | 3.0132 | 1.0848 | 2.3495 | C5 | 2.2767 | 2.1216 | 1.2577 | 1.4637 | 3.0132 | 3.0132 | 2.3495 | 1.0848 | H6 | 1.0950 | 2.0521 | 2.0521 | 3.0132 | 3.0132 | 1.7975 | 3.9632 | 3.9632 | H7 | 1.0950 | 2.0521 | 2.0521 | 3.0132 | 3.0132 | 1.7975 | 3.9632 | 3.9632 | H8 | 3.2912 | 2.0693 | 3.1939 | 1.0848 | 2.3495 | 3.9632 | 3.9632 | 2.9674 | H9 | 3.2912 | 3.1939 | 2.0693 | 2.3495 | 1.0848 | 3.9632 | 3.9632 | 2.9674 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 120.708 | C1 | N3 | C5 | 120.708 | |
N2 | C1 | N3 | 94.216 | N2 | C1 | H6 | 112.881 | |
N2 | C1 | H7 | 112.881 | N2 | C4 | C5 | 102.184 | |
N2 | C4 | H8 | 123.940 | N3 | C1 | H6 | 112.881 | |
N3 | C1 | H7 | 112.881 | N3 | C5 | C4 | 102.184 | |
N3 | C5 | H9 | 123.940 | C4 | C5 | H9 | 133.875 | |
C5 | C4 | H8 | 133.875 | H6 | C1 | H7 | 110.322 |