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 | -188.618524 |
Energy at 298.15K | -188.628768 |
Nuclear repulsion energy | 133.664422 |
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 | 3387 | 3256 | 2.77 | |||
2 | A | 3095 | 2975 | 1.75 | |||
3 | A | 3059 | 2940 | 9.94 | |||
4 | A | 2993 | 2877 | 76.35 | |||
5 | A | 1598 | 1536 | 1.74 | |||
6 | A | 1567 | 1506 | 0.04 | |||
7 | A | 1557 | 1497 | 0.88 | |||
8 | A | 1495 | 1437 | 0.05 | |||
9 | A | 1270 | 1220 | 21.97 | |||
10 | A | 1152 | 1107 | 2.89 | |||
11 | A | 1064 | 1023 | 0.00 | |||
12 | A | 953 | 916 | 60.30 | |||
13 | A | 664 | 638 | 106.00 | |||
14 | A | 327 | 314 | 7.87 | |||
15 | A | 308 | 296 | 1.30 | |||
16 | A | 158 | 151 | 1.51 | |||
17 | B | 3407 | 3274 | 1.82 | |||
18 | B | 3095 | 2975 | 47.27 | |||
19 | B | 3059 | 2940 | 61.54 | |||
20 | B | 2978 | 2862 | 6.71 | |||
21 | B | 1591 | 1529 | 8.60 | |||
22 | B | 1563 | 1502 | 15.75 | |||
23 | B | 1480 | 1423 | 1.98 | |||
24 | B | 1464 | 1407 | 0.07 | |||
25 | B | 1174 | 1129 | 2.72 | |||
26 | B | 1139 | 1095 | 33.51 | |||
27 | B | 968 | 930 | 3.79 | |||
28 | B | 777 | 747 | 32.59 | |||
29 | B | 478 | 460 | 2.63 | |||
30 | B | 226 | 217 | 1.08 |
A | B | C |
---|---|---|
0.46266 | 0.17978 | 0.14625 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.164 | 0.727 | -0.716 |
N2 | 0.164 | -0.727 | -0.716 |
C3 | 0.164 | 1.459 | 0.557 |
C4 | -0.164 | -1.459 | 0.557 |
H5 | -1.170 | 0.782 | -0.913 |
H6 | 1.170 | -0.782 | -0.913 |
H7 | -0.103 | 2.514 | 0.402 |
H8 | -0.348 | 1.094 | 1.464 |
H9 | 1.249 | 1.395 | 0.716 |
H10 | 0.103 | -2.514 | 0.402 |
H11 | 0.348 | -1.094 | 1.464 |
H12 | -1.249 | -1.395 | 0.716 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4899 | 1.5047 | 2.5295 | 1.0265 | 2.0232 | 2.1085 | 2.2179 | 2.1198 | 3.4380 | 2.8858 | 2.7799 | N2 | 1.4899 | 2.5295 | 1.5047 | 2.0232 | 1.0265 | 3.4380 | 2.8858 | 2.7799 | 2.1085 | 2.2179 | 2.1198 | C3 | 1.5047 | 2.5295 | 2.9370 | 2.0974 | 2.8625 | 1.0985 | 1.1037 | 1.0984 | 3.9764 | 2.7159 | 3.1885 | C4 | 2.5295 | 1.5047 | 2.9370 | 2.8625 | 2.0974 | 3.9764 | 2.7159 | 3.1885 | 1.0985 | 1.1037 | 1.0984 | H5 | 1.0265 | 2.0232 | 2.0974 | 2.8625 | 2.8140 | 2.4223 | 2.5339 | 2.9801 | 3.7691 | 3.3870 | 2.7198 | H6 | 2.0232 | 1.0265 | 2.8625 | 2.0974 | 2.8140 | 3.7691 | 3.3870 | 2.7198 | 2.4223 | 2.5339 | 2.9801 | H7 | 2.1085 | 3.4380 | 1.0985 | 3.9764 | 2.4223 | 3.7691 | 1.7897 | 1.7825 | 5.0314 | 3.7876 | 4.0850 | H8 | 2.2179 | 2.8858 | 1.1037 | 2.7159 | 2.5339 | 3.3870 | 1.7897 | 1.7889 | 3.7876 | 2.2965 | 2.7501 | H9 | 2.1198 | 2.7799 | 1.0984 | 3.1885 | 2.9801 | 2.7198 | 1.7825 | 1.7889 | 4.0850 | 2.7501 | 3.7441 | H10 | 3.4380 | 2.1085 | 3.9764 | 1.0985 | 3.7691 | 2.4223 | 5.0314 | 3.7876 | 4.0850 | 1.7897 | 1.7825 | H11 | 2.8858 | 2.2179 | 2.7159 | 1.1037 | 3.3870 | 2.5339 | 3.7876 | 2.2965 | 2.7501 | 1.7897 | 1.7889 | H12 | 2.7799 | 2.1198 | 3.1885 | 1.0984 | 2.7198 | 2.9801 | 4.0850 | 2.7501 | 3.7441 | 1.7825 | 1.7889 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 115.274 | N1 | N2 | H6 | 105.540 | |
N1 | C3 | H7 | 107.156 | N1 | C3 | H8 | 115.629 | |
N1 | C3 | H9 | 108.026 | N2 | N1 | C3 | 115.274 | |
N2 | N1 | H5 | 105.540 | N2 | C4 | H10 | 107.156 | |
N2 | C4 | H11 | 115.629 | N2 | C4 | H12 | 108.026 | |
C3 | N1 | H5 | 110.489 | C4 | N2 | H6 | 110.489 | |
H7 | C3 | H8 | 108.714 | H7 | C3 | H9 | 108.465 | |
H8 | C3 | H9 | 108.653 | H10 | C4 | H11 | 108.714 | |
H10 | C4 | H12 | 108.465 | H11 | C4 | H12 | 108.653 |