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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -189.531164 |
Energy at 298.15K | -189.541523 |
Nuclear repulsion energy | 135.512432 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3647 | 3420 | 0.06 | |||
2 | A | 3182 | 2984 | 3.47 | |||
3 | A | 3136 | 2941 | 7.18 | |||
4 | A | 3057 | 2867 | 109.78 | |||
5 | A | 1623 | 1522 | 3.23 | |||
6 | A | 1610 | 1509 | 0.39 | |||
7 | A | 1583 | 1484 | 0.01 | |||
8 | A | 1539 | 1443 | 0.04 | |||
9 | A | 1315 | 1233 | 17.04 | |||
10 | A | 1207 | 1132 | 0.95 | |||
11 | A | 1185 | 1111 | 0.25 | |||
12 | A | 962 | 902 | 32.20 | |||
13 | A | 702 | 658 | 216.24 | |||
14 | A | 364 | 342 | 11.74 | |||
15 | A | 284 | 266 | 2.18 | |||
16 | A | 181 | 170 | 0.02 | |||
17 | B | 3660 | 3432 | 0.65 | |||
18 | B | 3181 | 2984 | 59.31 | |||
19 | B | 3136 | 2941 | 83.23 | |||
20 | B | 3040 | 2851 | 9.71 | |||
21 | B | 1610 | 1509 | 10.95 | |||
22 | B | 1575 | 1477 | 14.63 | |||
23 | B | 1554 | 1457 | 0.08 | |||
24 | B | 1528 | 1433 | 0.81 | |||
25 | B | 1229 | 1152 | 6.08 | |||
26 | B | 1190 | 1116 | 23.03 | |||
27 | B | 1054 | 989 | 0.97 | |||
28 | B | 698 | 655 | 51.86 | |||
29 | B | 520 | 487 | 8.74 | |||
30 | B | 217 | 203 | 2.10 |
A | B | C |
---|---|---|
0.50066 | 0.17789 | 0.14784 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.166 | 0.694 | -0.667 |
N2 | 0.166 | -0.694 | -0.667 |
C3 | 0.166 | 1.484 | 0.529 |
C4 | -0.166 | -1.484 | 0.529 |
H5 | -1.115 | 0.816 | -0.988 |
H6 | 1.115 | -0.816 | -0.988 |
H7 | -0.113 | 2.523 | 0.334 |
H8 | -0.334 | 1.158 | 1.455 |
H9 | 1.247 | 1.447 | 0.692 |
H10 | 0.113 | -2.523 | 0.334 |
H11 | 0.334 | -1.158 | 1.455 |
H12 | -1.247 | -1.447 | 0.692 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4268 | 1.4718 | 2.4849 | 1.0097 | 2.0060 | 2.0857 | 2.1786 | 2.1007 | 3.3805 | 2.8606 | 2.7572 | N2 | 1.4268 | 2.4849 | 1.4718 | 2.0060 | 1.0097 | 3.3805 | 2.8606 | 2.7572 | 2.0857 | 2.1786 | 2.1007 | C3 | 1.4718 | 2.4849 | 2.9865 | 2.0954 | 2.9147 | 1.0935 | 1.1010 | 1.0945 | 4.0122 | 2.8049 | 3.2582 | C4 | 2.4849 | 1.4718 | 2.9865 | 2.9147 | 2.0954 | 4.0122 | 2.8049 | 3.2582 | 1.0935 | 1.1010 | 1.0945 | H5 | 1.0097 | 2.0060 | 2.0954 | 2.9147 | 2.7639 | 2.3800 | 2.5876 | 2.9673 | 3.7956 | 3.4595 | 2.8221 | H6 | 2.0060 | 1.0097 | 2.9147 | 2.0954 | 2.7639 | 3.7956 | 3.4595 | 2.8221 | 2.3800 | 2.5876 | 2.9673 | H7 | 2.0857 | 3.3805 | 1.0935 | 4.0122 | 2.3800 | 3.7956 | 1.7798 | 1.7714 | 5.0511 | 3.8744 | 4.1446 | H8 | 2.1786 | 2.8606 | 1.1010 | 2.8049 | 2.5876 | 3.4595 | 1.7798 | 1.7794 | 3.8744 | 2.4114 | 2.8644 | H9 | 2.1007 | 2.7572 | 1.0945 | 3.2582 | 2.9673 | 2.8221 | 1.7714 | 1.7794 | 4.1446 | 2.8644 | 3.8212 | H10 | 3.3805 | 2.0857 | 4.0122 | 1.0935 | 3.7956 | 2.3800 | 5.0511 | 3.8744 | 4.1446 | 1.7798 | 1.7714 | H11 | 2.8606 | 2.1786 | 2.8049 | 1.1010 | 3.4595 | 2.5876 | 3.8744 | 2.4114 | 2.8644 | 1.7798 | 1.7794 | H12 | 2.7572 | 2.1007 | 3.2582 | 1.0945 | 2.8221 | 2.9673 | 4.1446 | 2.8644 | 3.8212 | 1.7714 | 1.7794 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 118.023 | N1 | N2 | H6 | 109.653 | |
N1 | C3 | H7 | 107.878 | N1 | C3 | H8 | 114.973 | |
N1 | C3 | H9 | 109.001 | N2 | N1 | C3 | 118.023 | |
N2 | N1 | H5 | 109.653 | N2 | C4 | H10 | 107.878 | |
N2 | C4 | H11 | 114.973 | N2 | C4 | H12 | 109.001 | |
C3 | N1 | H5 | 113.919 | C4 | N2 | H6 | 113.919 | |
H7 | C3 | H8 | 108.394 | H7 | C3 | H9 | 108.115 | |
H8 | C3 | H9 | 108.289 | H10 | C4 | H11 | 108.394 | |
H10 | C4 | H12 | 108.115 | H11 | C4 | H12 | 108.289 |