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 | -188.956928 |
Energy at 298.15K | -188.950679 |
HF Energy | -188.082088 |
Nuclear repulsion energy | 118.315299 |
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 | 3834 | 3612 | 1.14 | 112.54 | 0.73 | 0.85 |
2 | A | 3739 | 3523 | 4.29 | 224.72 | 0.05 | 0.09 |
3 | A | 3339 | 3146 | 0.07 | 145.24 | 0.31 | 0.47 |
4 | A | 1940 | 1828 | 0.00 | 53.79 | 0.21 | 0.35 |
5 | A | 1818 | 1713 | 32.34 | 7.85 | 0.75 | 0.86 |
6 | A | 1464 | 1379 | 0.78 | 18.50 | 0.39 | 0.56 |
7 | A | 1392 | 1311 | 0.04 | 18.59 | 0.63 | 0.78 |
8 | A | 1127 | 1062 | 0.12 | 9.24 | 0.45 | 0.62 |
9 | A | 1066 | 1004 | 66.69 | 0.41 | 0.58 | 0.73 |
10 | A | 922 | 868 | 172.79 | 5.07 | 0.32 | 0.49 |
11 | A | 594 | 560 | 1.23 | 7.38 | 0.35 | 0.52 |
12 | A | 332 | 313 | 0.53 | 4.42 | 0.61 | 0.76 |
13 | A | 262 | 247 | 21.66 | 2.11 | 0.75 | 0.86 |
14 | B | 3833 | 3612 | 4.13 | 38.16 | 0.75 | 0.86 |
15 | B | 3738 | 3522 | 0.65 | 61.68 | 0.75 | 0.86 |
16 | B | 3340 | 3147 | 59.78 | 0.06 | 0.75 | 0.86 |
17 | B | 1830 | 1724 | 60.81 | 7.09 | 0.75 | 0.86 |
18 | B | 1525 | 1437 | 8.13 | 0.95 | 0.75 | 0.86 |
19 | B | 1247 | 1175 | 96.42 | 0.56 | 0.75 | 0.86 |
20 | B | 1233 | 1162 | 0.22 | 1.24 | 0.75 | 0.86 |
21 | B | 947 | 892 | 162.02 | 20.86 | 0.75 | 0.86 |
22 | B | 844 | 795 | 312.97 | 0.02 | 0.75 | 0.86 |
23 | B | 355 | 335 | 26.49 | 0.34 | 0.75 | 0.86 |
24 | B | 243 | 229 | 137.83 | 0.14 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.42074 | 0.13243 | 0.12313 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.315 | 0.592 | 0.037 |
C2 | -0.315 | -0.592 | 0.037 |
N3 | -0.315 | 1.852 | -0.113 |
N4 | 0.315 | -1.852 | -0.113 |
H5 | 1.404 | 0.638 | 0.035 |
H6 | -1.404 | -0.638 | 0.035 |
H7 | -1.328 | 1.765 | -0.071 |
H8 | 1.328 | -1.765 | -0.071 |
H9 | -0.022 | 2.509 | 0.606 |
H10 | 0.022 | -2.509 | 0.606 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3416 | 1.4167 | 2.4482 | 1.0890 | 2.1135 | 2.0225 | 2.5679 | 2.0277 | 3.1662 | C2 | 1.3416 | 2.4482 | 1.4167 | 2.1135 | 1.0890 | 2.5679 | 2.0225 | 3.1662 | 2.0277 | N3 | 1.4167 | 2.4482 | 3.7565 | 2.1097 | 2.7206 | 1.0175 | 3.9731 | 1.0173 | 4.4321 | N4 | 2.4482 | 1.4167 | 3.7565 | 2.7206 | 2.1097 | 3.9731 | 1.0175 | 4.4321 | 1.0173 | H5 | 1.0890 | 2.1135 | 2.1097 | 2.7206 | 3.0831 | 2.9574 | 2.4063 | 2.4205 | 3.4834 | H6 | 2.1135 | 1.0890 | 2.7206 | 2.1097 | 3.0831 | 2.4063 | 2.9574 | 3.4834 | 2.4205 | H7 | 2.0225 | 2.5679 | 1.0175 | 3.9731 | 2.9574 | 2.4063 | 4.4185 | 1.6485 | 4.5330 | H8 | 2.5679 | 2.0225 | 3.9731 | 1.0175 | 2.4063 | 2.9574 | 4.4185 | 4.5330 | 1.6485 | H9 | 2.0277 | 3.1662 | 1.0173 | 4.4321 | 2.4205 | 3.4834 | 1.6485 | 4.5330 | 5.0178 | H10 | 3.1662 | 2.0277 | 4.4321 | 1.0173 | 3.4834 | 2.4205 | 4.5330 | 1.6485 | 5.0178 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 125.726 | C1 | C2 | H6 | 120.382 | |
C1 | N3 | H7 | 112.418 | C1 | N3 | H9 | 112.116 | |
C2 | C1 | N3 | 125.726 | C2 | C1 | H5 | 120.382 | |
C2 | N4 | H8 | 112.418 | C2 | N4 | H10 | 112.116 | |
N3 | C1 | H5 | 113.687 | N4 | C2 | H6 | 113.687 | |
H7 | N3 | H9 | 108.725 | H8 | N4 | H10 | 108.725 |