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 | -189.566966 |
Energy at 298.15K | -189.577229 |
Nuclear repulsion energy | 133.450145 |
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 | 3534 | 3411 | 0.00 | |||
2 | A | 3141 | 3032 | 3.40 | |||
3 | A | 3091 | 2984 | 18.14 | |||
4 | A | 2991 | 2888 | 123.36 | |||
5 | A | 1560 | 1506 | 2.59 | |||
6 | A | 1550 | 1496 | 1.30 | |||
7 | A | 1528 | 1475 | 0.13 | |||
8 | A | 1484 | 1432 | 0.03 | |||
9 | A | 1263 | 1220 | 15.42 | |||
10 | A | 1155 | 1115 | 1.69 | |||
11 | A | 1119 | 1080 | 0.15 | |||
12 | A | 933 | 900 | 44.17 | |||
13 | A | 678 | 654 | 166.61 | |||
14 | A | 338 | 326 | 10.20 | |||
15 | A | 292 | 281 | 1.51 | |||
16 | A | 184 | 178 | 0.19 | |||
17 | B | 3549 | 3426 | 0.15 | |||
18 | B | 3141 | 3032 | 67.67 | |||
19 | B | 3090 | 2983 | 86.76 | |||
20 | B | 2979 | 2876 | 11.54 | |||
21 | B | 1553 | 1499 | 12.86 | |||
22 | B | 1524 | 1471 | 16.64 | |||
23 | B | 1477 | 1426 | 0.49 | |||
24 | B | 1471 | 1420 | 0.96 | |||
25 | B | 1174 | 1133 | 5.11 | |||
26 | B | 1144 | 1104 | 22.31 | |||
27 | B | 999 | 964 | 0.51 | |||
28 | B | 720 | 695 | 43.82 | |||
29 | B | 497 | 480 | 3.75 | |||
30 | B | 219 | 211 | 1.52 |
A | B | C |
---|---|---|
0.47531 | 0.17512 | 0.14375 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.158 | 0.715 | -0.695 |
N2 | 0.158 | -0.715 | -0.695 |
C3 | 0.158 | 1.491 | 0.550 |
C4 | -0.158 | -1.491 | 0.550 |
H5 | -1.133 | 0.821 | -0.990 |
H6 | 1.133 | -0.821 | -0.990 |
H7 | -0.118 | 2.542 | 0.357 |
H8 | -0.370 | 1.146 | 1.463 |
H9 | 1.246 | 1.443 | 0.730 |
H10 | 0.118 | -2.542 | 0.357 |
H11 | 0.370 | -1.146 | 1.463 |
H12 | -1.246 | -1.443 | 0.730 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4653 | 1.5006 | 2.5335 | 1.0240 | 2.0286 | 2.1082 | 2.2106 | 2.1285 | 3.4340 | 2.8985 | 2.8055 | N2 | 1.4653 | 2.5335 | 1.5006 | 2.0286 | 1.0240 | 3.4340 | 2.8985 | 2.8055 | 2.1082 | 2.2106 | 2.1285 | C3 | 1.5006 | 2.5335 | 2.9995 | 2.1190 | 2.9445 | 1.1032 | 1.1101 | 1.1031 | 4.0382 | 2.7993 | 3.2579 | C4 | 2.5335 | 1.5006 | 2.9995 | 2.9445 | 2.1190 | 4.0382 | 2.7993 | 3.2579 | 1.1032 | 1.1101 | 1.1031 | H5 | 1.0240 | 2.0286 | 2.1190 | 2.9445 | 2.7983 | 2.4102 | 2.5900 | 3.0008 | 3.8327 | 3.4857 | 2.8459 | H6 | 2.0286 | 1.0240 | 2.9445 | 2.1190 | 2.7983 | 3.8327 | 3.4857 | 2.8459 | 2.4102 | 2.5900 | 3.0008 | H7 | 2.1082 | 3.4340 | 1.1032 | 4.0382 | 2.4102 | 3.8327 | 1.7986 | 1.7903 | 5.0894 | 3.8813 | 4.1583 | H8 | 2.2106 | 2.8985 | 1.1101 | 2.7993 | 2.5900 | 3.4857 | 1.7986 | 1.7989 | 3.8813 | 2.4092 | 2.8299 | H9 | 2.1285 | 2.8055 | 1.1031 | 3.2579 | 3.0008 | 2.8459 | 1.7903 | 1.7989 | 4.1583 | 2.8299 | 3.8125 | H10 | 3.4340 | 2.1082 | 4.0382 | 1.1032 | 3.8327 | 2.4102 | 5.0894 | 3.8813 | 4.1583 | 1.7986 | 1.7903 | H11 | 2.8985 | 2.2106 | 2.7993 | 1.1101 | 3.4857 | 2.5900 | 3.8813 | 2.4092 | 2.8299 | 1.7986 | 1.7989 | H12 | 2.8055 | 2.1285 | 3.2579 | 1.1031 | 2.8459 | 3.0008 | 4.1583 | 2.8299 | 3.8125 | 1.7903 | 1.7989 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 117.342 | N1 | N2 | H6 | 107.843 | |
N1 | C3 | H7 | 107.135 | N1 | C3 | H8 | 114.901 | |
N1 | C3 | H9 | 108.712 | N2 | N1 | C3 | 117.342 | |
N2 | N1 | H5 | 107.843 | N2 | C4 | H10 | 107.135 | |
N2 | C4 | H11 | 114.901 | N2 | C4 | H12 | 108.712 | |
C3 | N1 | H5 | 112.780 | C4 | N2 | H6 | 112.780 | |
H7 | C3 | H8 | 108.706 | H7 | C3 | H9 | 108.471 | |
H8 | C3 | H9 | 108.747 | H10 | C4 | H11 | 108.706 | |
H10 | C4 | H12 | 108.471 | H11 | C4 | H12 | 108.747 |