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 | -293.411212 |
Energy at 298.15K | -293.416467 |
Nuclear repulsion energy | 209.954109 |
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 | 3345 | 3113 | 0.00 | |||
2 | Ag | 1411 | 1313 | 0.00 | |||
3 | Ag | 1006 | 936 | 0.00 | |||
4 | Ag | 783 | 729 | 0.00 | |||
5 | Au | 389 | 362 | 0.00 | |||
6 | B1u | 3342 | 3110 | 3.62 | |||
7 | B1u | 1233 | 1147 | 72.13 | |||
8 | B1u | 1100 | 1024 | 2.98 | |||
9 | B2g | 1059 | 985 | 0.00 | |||
10 | B2g | 845 | 786 | 0.00 | |||
11 | B2u | 1497 | 1393 | 20.41 | |||
12 | B2u | 1106 | 1030 | 1.62 | |||
13 | B2u | 599 | 557 | 39.15 | |||
14 | B3g | 1538 | 1431 | 0.00 | |||
15 | B3g | 1379 | 1284 | 0.00 | |||
16 | B3g | 658 | 612 | 0.00 | |||
17 | B3u | 1000 | 931 | 3.24 | |||
18 | B3u | 363 | 337 | 64.62 |
A | B | C |
---|---|---|
0.21844 | 0.20918 | 0.10685 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.290 |
C2 | 0.000 | 0.000 | -1.290 |
N3 | 0.000 | 1.200 | 0.681 |
N4 | 0.000 | -1.200 | 0.681 |
N5 | 0.000 | -1.200 | -0.681 |
N6 | 0.000 | 1.200 | -0.681 |
H7 | 0.000 | 0.000 | 2.365 |
H8 | 0.000 | 0.000 | -2.365 |
C1 | C2 | N3 | N4 | N5 | N6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 2.5805 | 1.3455 | 1.3455 | 2.3072 | 2.3072 | 1.0745 | 3.6550 | C2 | 2.5805 | 2.3072 | 2.3072 | 1.3455 | 1.3455 | 3.6550 | 1.0745 | N3 | 1.3455 | 2.3072 | 2.3990 | 2.7583 | 1.3612 | 2.0676 | 3.2731 | N4 | 1.3455 | 2.3072 | 2.3990 | 1.3612 | 2.7583 | 2.0676 | 3.2731 | N5 | 2.3072 | 1.3455 | 2.7583 | 1.3612 | 2.3990 | 3.2731 | 2.0676 | N6 | 2.3072 | 1.3455 | 1.3612 | 2.7583 | 2.3990 | 3.2731 | 2.0676 | H7 | 1.0745 | 3.6550 | 2.0676 | 2.0676 | 3.2731 | 3.2731 | 4.7295 | H8 | 3.6550 | 1.0745 | 3.2731 | 3.2731 | 2.0676 | 2.0676 | 4.7295 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | N6 | 116.943 | C1 | N4 | N5 | 116.943 | |
C2 | N5 | N4 | 116.943 | C2 | N6 | N3 | 116.943 | |
N3 | C1 | N4 | 126.115 | N3 | C1 | H7 | 116.943 | |
N4 | C1 | H7 | 116.943 | N5 | C2 | N6 | 126.115 | |
N5 | C2 | H8 | 116.943 | N6 | C2 | H8 | 116.943 |