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 | -189.938685 |
Energy at 298.15K | -189.949190 |
Nuclear repulsion energy | 136.769015 |
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 | 3550 | 3399 | 0.38 | |||
2 | A | 3118 | 2985 | 3.00 | |||
3 | A | 3079 | 2948 | 11.48 | |||
4 | A | 3008 | 2880 | 97.95 | |||
5 | A | 1604 | 1536 | 0.88 | |||
6 | A | 1553 | 1486 | 1.28 | |||
7 | A | 1521 | 1456 | 0.08 | |||
8 | A | 1481 | 1418 | 0.27 | |||
9 | A | 1303 | 1248 | 18.80 | |||
10 | A | 1181 | 1131 | 0.01 | |||
11 | A | 1153 | 1104 | 0.53 | |||
12 | A | 959 | 918 | 29.24 | |||
13 | A | 782 | 749 | 138.26 | |||
14 | A | 347 | 332 | 8.04 | |||
15 | A | 332 | 318 | 1.03 | |||
16 | A | 199 | 190 | 1.01 | |||
17 | B | 3567 | 3415 | 1.03 | |||
18 | B | 3118 | 2985 | 60.05 | |||
19 | B | 3078 | 2947 | 73.34 | |||
20 | B | 2993 | 2865 | 8.98 | |||
21 | B | 1549 | 1483 | 12.67 | |||
22 | B | 1519 | 1454 | 16.56 | |||
23 | B | 1500 | 1436 | 0.15 | |||
24 | B | 1469 | 1407 | 1.70 | |||
25 | B | 1196 | 1145 | 3.09 | |||
26 | B | 1162 | 1113 | 23.34 | |||
27 | B | 1043 | 999 | 0.06 | |||
28 | B | 820 | 785 | 36.32 | |||
29 | B | 520 | 498 | 2.26 | |||
30 | B | 233 | 223 | 1.04 |
A | B | C |
---|---|---|
0.48897 | 0.18822 | 0.15371 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.156 | 0.695 | -0.693 |
N2 | 0.156 | -0.695 | -0.693 |
C3 | 0.156 | 1.429 | 0.536 |
C4 | -0.156 | -1.429 | 0.536 |
H5 | -1.145 | 0.769 | -0.899 |
H6 | 1.145 | -0.769 | -0.899 |
H7 | -0.088 | 2.483 | 0.365 |
H8 | -0.380 | 1.091 | 1.437 |
H9 | 1.233 | 1.360 | 0.729 |
H10 | 0.088 | -2.483 | 0.365 |
H11 | 0.380 | -1.091 | 1.437 |
H12 | -1.233 | -1.360 | 0.729 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4248 | 1.4647 | 2.4538 | 1.0133 | 1.9691 | 2.0789 | 2.1778 | 2.0962 | 3.3588 | 2.8306 | 2.7218 | N2 | 1.4248 | 2.4538 | 1.4647 | 1.9691 | 1.0133 | 3.3588 | 2.8306 | 2.7218 | 2.0789 | 2.1778 | 2.0962 | C3 | 1.4647 | 2.4538 | 2.8747 | 2.0463 | 2.8047 | 1.0956 | 1.1015 | 1.0966 | 3.9166 | 2.6853 | 3.1220 | C4 | 2.4538 | 1.4647 | 2.8747 | 2.8047 | 2.0463 | 3.9166 | 2.6853 | 3.1220 | 1.0956 | 1.1015 | 1.0966 | H5 | 1.0133 | 1.9691 | 2.0463 | 2.8047 | 2.7584 | 2.3784 | 2.4790 | 2.9424 | 3.7003 | 3.3525 | 2.6816 | H6 | 1.9691 | 1.0133 | 2.8047 | 2.0463 | 2.7584 | 3.7003 | 3.3525 | 2.6816 | 2.3784 | 2.4790 | 2.9424 | H7 | 2.0789 | 3.3588 | 1.0956 | 3.9166 | 2.3784 | 3.7003 | 1.7815 | 1.7715 | 4.9699 | 3.7606 | 4.0273 | H8 | 2.1778 | 2.8306 | 1.1015 | 2.6853 | 2.4790 | 3.3525 | 1.7815 | 1.7819 | 3.7606 | 2.3101 | 2.6901 | H9 | 2.0962 | 2.7218 | 1.0966 | 3.1220 | 2.9424 | 2.6816 | 1.7715 | 1.7819 | 4.0273 | 2.6901 | 3.6721 | H10 | 3.3588 | 2.0789 | 3.9166 | 1.0956 | 3.7003 | 2.3784 | 4.9699 | 3.7606 | 4.0273 | 1.7815 | 1.7715 | H11 | 2.8306 | 2.1778 | 2.6853 | 1.1015 | 3.3525 | 2.4790 | 3.7606 | 2.3101 | 2.6901 | 1.7815 | 1.7819 | H12 | 2.7218 | 2.0962 | 3.1220 | 1.0966 | 2.6816 | 2.9424 | 4.0273 | 2.6901 | 3.6721 | 1.7715 | 1.7819 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 116.252 | N1 | N2 | H6 | 106.511 | |
N1 | C3 | H7 | 107.705 | N1 | C3 | H8 | 115.402 | |
N1 | C3 | H9 | 109.009 | N2 | N1 | C3 | 116.252 | |
N2 | N1 | H5 | 106.511 | N2 | C4 | H10 | 107.705 | |
N2 | C4 | H11 | 115.402 | N2 | C4 | H12 | 109.009 | |
C3 | N1 | H5 | 109.999 | C4 | N2 | H6 | 109.999 | |
H7 | C3 | H8 | 108.352 | H7 | C3 | H9 | 107.815 | |
H8 | C3 | H9 | 108.321 | H10 | C4 | H11 | 108.352 | |
H10 | C4 | H12 | 107.815 | H11 | C4 | H12 | 108.321 |