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 | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -293.515925 |
Energy at 298.15K | -293.520885 |
Nuclear repulsion energy | 205.008642 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3248 | 3100 | 0.00 | |||
2 | Ag | 1224 | 1168 | 0.00 | |||
3 | Ag | 836 | 798 | 0.00 | |||
4 | Ag | 727 | 693 | 0.00 | |||
5 | Au | 326 | 311 | 0.00 | |||
6 | B1u | 3247 | 3099 | 4.95 | |||
7 | B1u | 1156 | 1104 | 39.82 | |||
8 | B1u | 1013 | 967 | 18.92 | |||
9 | B2g | 1005 | 960 | 0.00 | |||
10 | B2g | 793 | 757 | 0.00 | |||
11 | B2u | 1433 | 1368 | 24.03 | |||
12 | B2u | 989 | 944 | 1.12 | |||
13 | B2u | 700 | 668 | 13.18 | |||
14 | B3g | 1418 | 1354 | 0.00 | |||
15 | B3g | 1268 | 1210 | 0.00 | |||
16 | B3g | 613 | 585 | 0.00 | |||
17 | B3u | 949 | 906 | 3.95 | |||
18 | B3u | 273 | 261 | 60.26 |
A | B | C |
---|---|---|
0.20909 | 0.19845 | 0.10182 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.305 |
C2 | 0.000 | 0.000 | -1.305 |
N3 | 0.000 | 1.231 | 0.710 |
N4 | 0.000 | -1.231 | 0.710 |
N5 | 0.000 | -1.231 | -0.710 |
N6 | 0.000 | 1.231 | -0.710 |
H7 | 0.000 | 0.000 | 2.388 |
H8 | 0.000 | 0.000 | -2.388 |
C1 | C2 | N3 | N4 | N5 | N6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 2.6109 | 1.3680 | 1.3680 | 2.3618 | 2.3618 | 1.0827 | 3.6936 | C2 | 2.6109 | 2.3618 | 2.3618 | 1.3680 | 1.3680 | 3.6936 | 1.0827 | N3 | 1.3680 | 2.3618 | 2.4630 | 2.8429 | 1.4197 | 2.0816 | 3.3338 | N4 | 1.3680 | 2.3618 | 2.4630 | 1.4197 | 2.8429 | 2.0816 | 3.3338 | N5 | 2.3618 | 1.3680 | 2.8429 | 1.4197 | 2.4630 | 3.3338 | 2.0816 | N6 | 2.3618 | 1.3680 | 1.4197 | 2.8429 | 2.4630 | 3.3338 | 2.0816 | H7 | 1.0827 | 3.6936 | 2.0816 | 2.0816 | 3.3338 | 3.3338 | 4.7762 | H8 | 3.6936 | 1.0827 | 3.3338 | 3.3338 | 2.0816 | 2.0816 | 4.7762 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | N6 | 115.810 | C1 | N4 | N5 | 115.810 | |
C2 | N5 | N4 | 115.810 | C2 | N6 | N3 | 115.810 | |
N3 | C1 | N4 | 128.380 | N3 | C1 | H7 | 115.810 | |
N4 | C1 | H7 | 115.810 | N5 | C2 | N6 | 128.380 | |
N5 | C2 | H8 | 115.810 | N6 | C2 | H8 | 115.810 |