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 | -295.524619 |
Energy at 298.15K | -295.529821 |
Nuclear repulsion energy | 211.314255 |
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 | 3303 | 3086 | 0.00 | |||
2 | Ag | 1446 | 1351 | 0.00 | |||
3 | Ag | 1018 | 951 | 0.00 | |||
4 | Ag | 750 | 701 | 0.00 | |||
5 | Au | 341 | 319 | 0.00 | |||
6 | B1u | 3303 | 3086 | 5.79 | |||
7 | B1u | 1232 | 1152 | 63.45 | |||
8 | B1u | 1108 | 1036 | 0.08 | |||
9 | B2g | 992 | 927 | 0.00 | |||
10 | B2g | 803 | 750 | 0.00 | |||
11 | B2u | 1486 | 1389 | 5.44 | |||
12 | B2u | 1230 | 1149 | 0.48 | |||
13 | B2u | 1083 | 1012 | 27.65 | |||
14 | B3g | 1565 | 1462 | 0.00 | |||
15 | B3g | 1343 | 1255 | 0.00 | |||
16 | B3g | 639 | 597 | 0.00 | |||
17 | B3u | 931 | 870 | 0.88 | |||
18 | B3u | 265 | 248 | 56.08 |
A | B | C |
---|---|---|
0.22555 | 0.20800 | 0.10821 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.267 |
C2 | 0.000 | 0.000 | -1.267 |
N3 | 0.000 | 1.203 | 0.669 |
N4 | 0.000 | -1.203 | 0.669 |
N5 | 0.000 | -1.203 | -0.669 |
N6 | 0.000 | 1.203 | -0.669 |
H7 | 0.000 | 0.000 | 2.347 |
H8 | 0.000 | 0.000 | -2.347 |
C1 | C2 | N3 | N4 | N5 | N6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 2.5342 | 1.3432 | 1.3432 | 2.2797 | 2.2797 | 1.0802 | 3.6144 | C2 | 2.5342 | 2.2797 | 2.2797 | 1.3432 | 1.3432 | 3.6144 | 1.0802 | N3 | 1.3432 | 2.2797 | 2.4058 | 2.7532 | 1.3389 | 2.0645 | 3.2477 | N4 | 1.3432 | 2.2797 | 2.4058 | 1.3389 | 2.7532 | 2.0645 | 3.2477 | N5 | 2.2797 | 1.3432 | 2.7532 | 1.3389 | 2.4058 | 3.2477 | 2.0645 | N6 | 2.2797 | 1.3432 | 1.3389 | 2.7532 | 2.4058 | 3.2477 | 2.0645 | H7 | 1.0802 | 3.6144 | 2.0645 | 2.0645 | 3.2477 | 3.2477 | 4.6946 | H8 | 3.6144 | 1.0802 | 3.2477 | 3.2477 | 2.0645 | 2.0645 | 4.6946 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | N6 | 116.420 | C1 | N4 | N5 | 116.420 | |
C2 | N5 | N4 | 116.420 | C2 | N6 | N3 | 116.420 | |
N3 | C1 | N4 | 127.159 | N3 | C1 | H7 | 116.420 | |
N4 | C1 | H7 | 116.420 | N5 | C2 | N6 | 127.159 | |
N5 | C2 | H8 | 116.420 | N6 | C2 | H8 | 116.420 |