Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -225.479625 |
Energy at 298.15K | -225.485624 |
HF Energy | -224.740376 |
Nuclear repulsion energy | 165.772975 |
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 | 3267 | 3095 | 10.70 | |||
2 | A1 | 3112 | 2948 | 1.21 | |||
3 | A1 | 1754 | 1661 | 21.73 | |||
4 | A1 | 1448 | 1372 | 0.77 | |||
5 | A1 | 1409 | 1335 | 15.38 | |||
6 | A1 | 1280 | 1212 | 3.35 | |||
7 | A1 | 1044 | 989 | 1.33 | |||
8 | A1 | 936 | 887 | 16.60 | |||
9 | A2 | 1162 | 1101 | 0.00 | |||
10 | A2 | 905 | 857 | 0.00 | |||
11 | A2 | 535 | 507 | 0.00 | |||
12 | B1 | 3167 | 3000 | 0.29 | |||
13 | B1 | 1026 | 972 | 21.71 | |||
14 | B1 | 825 | 781 | 6.15 | |||
15 | B1 | 345 | 327 | 32.43 | |||
16 | B2 | 3251 | 3080 | 6.45 | |||
17 | B2 | 1808 | 1712 | 0.01 | |||
18 | B2 | 1436 | 1361 | 41.84 | |||
19 | B2 | 1252 | 1186 | 2.63 | |||
20 | B2 | 1097 | 1039 | 26.73 | |||
21 | B2 | 939 | 889 | 65.97 |
A | B | C |
---|---|---|
0.35920 | 0.29976 | 0.16878 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.212 |
N2 | 0.000 | 0.997 | 0.283 |
N3 | 0.000 | -0.997 | 0.283 |
C4 | 0.000 | 0.734 | -0.953 |
C5 | 0.000 | -0.734 | -0.953 |
H6 | -0.903 | 0.000 | 1.843 |
H7 | 0.903 | 0.000 | 1.843 |
H8 | 0.000 | 1.493 | -1.739 |
H9 | 0.000 | -1.493 | -1.739 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3633 | 1.3633 | 2.2857 | 2.2857 | 1.1020 | 1.1020 | 3.3072 | 3.3072 | N2 | 1.3633 | 1.9950 | 1.2632 | 2.1270 | 2.0607 | 2.0607 | 2.0816 | 3.2078 | N3 | 1.3633 | 1.9950 | 2.1270 | 1.2632 | 2.0607 | 2.0607 | 3.2078 | 2.0816 | C4 | 2.2857 | 1.2632 | 2.1270 | 1.4679 | 3.0286 | 3.0286 | 1.0929 | 2.3616 | C5 | 2.2857 | 2.1270 | 1.2632 | 1.4679 | 3.0286 | 3.0286 | 2.3616 | 1.0929 | H6 | 1.1020 | 2.0607 | 2.0607 | 3.0286 | 3.0286 | 1.8063 | 3.9848 | 3.9848 | H7 | 1.1020 | 2.0607 | 2.0607 | 3.0286 | 3.0286 | 1.8063 | 3.9848 | 3.9848 | H8 | 3.3072 | 2.0816 | 3.2078 | 1.0929 | 2.3616 | 3.9848 | 3.9848 | 2.9858 | H9 | 3.3072 | 3.2078 | 2.0816 | 2.3616 | 1.0929 | 3.9848 | 3.9848 | 2.9858 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 120.930 | C1 | N3 | C5 | 120.930 | |
N2 | C1 | N3 | 94.053 | N2 | C1 | H6 | 112.988 | |
N2 | C1 | H7 | 112.988 | N2 | C4 | C5 | 102.043 | |
N2 | C4 | H8 | 123.972 | N3 | C1 | H6 | 112.988 | |
N3 | C1 | H7 | 112.988 | N3 | C5 | C4 | 102.043 | |
N3 | C5 | H9 | 123.972 | C4 | C5 | H9 | 133.985 | |
C5 | C4 | H8 | 133.985 | H6 | C1 | H7 | 110.091 |