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 | -190.094179 |
Energy at 298.15K | -190.104592 |
HF Energy | -189.309887 |
Nuclear repulsion energy | 137.436559 |
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 | 3557 | 3384 | 0.82 | |||
2 | A | 3168 | 3014 | 1.74 | |||
3 | A | 3127 | 2975 | 11.19 | |||
4 | A | 3048 | 2901 | 83.93 | |||
5 | A | 1546 | 1471 | 1.94 | |||
6 | A | 1533 | 1459 | 0.06 | |||
7 | A | 1506 | 1433 | 0.05 | |||
8 | A | 1455 | 1384 | 0.03 | |||
9 | A | 1268 | 1207 | 12.53 | |||
10 | A | 1163 | 1107 | 1.01 | |||
11 | A | 1148 | 1092 | 0.84 | |||
12 | A | 947 | 901 | 18.35 | |||
13 | A | 751 | 715 | 131.06 | |||
14 | A | 340 | 324 | 7.45 | |||
15 | A | 319 | 303 | 1.60 | |||
16 | A | 186 | 177 | 0.64 | |||
17 | B | 3575 | 3402 | 4.08 | |||
18 | B | 3168 | 3014 | 37.67 | |||
19 | B | 3125 | 2973 | 48.24 | |||
20 | B | 3037 | 2890 | 7.27 | |||
21 | B | 1533 | 1458 | 12.75 | |||
22 | B | 1501 | 1428 | 15.46 | |||
23 | B | 1453 | 1382 | 0.36 | |||
24 | B | 1442 | 1372 | 0.46 | |||
25 | B | 1184 | 1127 | 2.81 | |||
26 | B | 1147 | 1091 | 17.51 | |||
27 | B | 1039 | 989 | 0.08 | |||
28 | B | 788 | 750 | 32.99 | |||
29 | B | 507 | 482 | 2.33 | |||
30 | B | 227 | 216 | 0.86 |
A | B | C |
---|---|---|
0.49222 | 0.19052 | 0.15544 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.158 | 0.683 | -0.690 |
N2 | 0.158 | -0.683 | -0.690 |
C3 | 0.158 | 1.411 | 0.534 |
C4 | -0.158 | -1.411 | 0.534 |
H5 | -1.144 | 0.782 | -0.899 |
H6 | 1.144 | -0.782 | -0.899 |
H7 | -0.099 | 2.456 | 0.375 |
H8 | -0.360 | 1.061 | 1.434 |
H9 | 1.230 | 1.351 | 0.721 |
H10 | 0.099 | -2.456 | 0.375 |
H11 | 0.360 | -1.061 | 1.434 |
H12 | -1.230 | -1.351 | 0.721 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4027 | 1.4586 | 2.4257 | 1.0121 | 1.9709 | 2.0690 | 2.1667 | 2.0890 | 3.3249 | 2.7966 | 2.6979 | N2 | 1.4027 | 2.4257 | 1.4586 | 1.9709 | 1.0121 | 3.3249 | 2.7966 | 2.6979 | 2.0690 | 2.1667 | 2.0890 | C3 | 1.4586 | 2.4257 | 2.8394 | 2.0354 | 2.7986 | 1.0875 | 1.0961 | 1.0898 | 3.8702 | 2.6379 | 3.0968 | C4 | 2.4257 | 1.4586 | 2.8394 | 2.7986 | 2.0354 | 3.8702 | 2.6379 | 3.0968 | 1.0875 | 1.0961 | 1.0898 | H5 | 1.0121 | 1.9709 | 2.0354 | 2.7986 | 2.7706 | 2.3489 | 2.4764 | 2.9295 | 3.6945 | 3.3313 | 2.6797 | H6 | 1.9709 | 1.0121 | 2.7986 | 2.0354 | 2.7706 | 3.6945 | 3.3313 | 2.6797 | 2.3489 | 2.4764 | 2.9295 | H7 | 2.0690 | 3.3249 | 1.0875 | 3.8702 | 2.3489 | 3.6945 | 1.7706 | 1.7621 | 4.9153 | 3.7006 | 3.9863 | H8 | 2.1667 | 2.7966 | 1.0961 | 2.6379 | 2.4764 | 3.3313 | 1.7706 | 1.7670 | 3.7006 | 2.2402 | 2.6609 | H9 | 2.0890 | 2.6979 | 1.0898 | 3.0968 | 2.9295 | 2.6797 | 1.7621 | 1.7670 | 3.9863 | 2.6609 | 3.6543 | H10 | 3.3249 | 2.0690 | 3.8702 | 1.0875 | 3.6945 | 2.3489 | 4.9153 | 3.7006 | 3.9863 | 1.7706 | 1.7621 | H11 | 2.7966 | 2.1667 | 2.6379 | 1.0961 | 3.3313 | 2.4764 | 3.7006 | 2.2402 | 2.6609 | 1.7706 | 1.7670 | H12 | 2.6979 | 2.0890 | 3.0968 | 1.0898 | 2.6797 | 2.9295 | 3.9863 | 2.6609 | 3.6543 | 1.7621 | 1.7670 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 115.919 | N1 | N2 | H6 | 108.323 | |
N1 | C3 | H7 | 107.809 | N1 | C3 | H8 | 115.282 | |
N1 | C3 | H9 | 109.258 | N2 | N1 | C3 | 115.919 | |
N2 | N1 | H5 | 108.323 | N2 | C4 | H10 | 107.809 | |
N2 | C4 | H11 | 115.282 | N2 | C4 | H12 | 109.258 | |
C3 | N1 | H5 | 109.602 | C4 | N2 | H6 | 109.602 | |
H7 | C3 | H8 | 108.360 | H7 | C3 | H9 | 108.054 | |
H8 | C3 | H9 | 107.868 | H10 | C4 | H11 | 108.360 | |
H10 | C4 | H12 | 108.054 | H11 | C4 | H12 | 107.868 |