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 | -295.485559 |
Energy at 298.15K | -295.490734 |
HF Energy | -294.583365 |
Nuclear repulsion energy | 211.001378 |
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 | 3276 | 3089 | 0.00 | |||
2 | Ag | 1442 | 1360 | 0.00 | |||
3 | Ag | 1015 | 957 | 0.00 | |||
4 | Ag | 749 | 706 | 0.00 | |||
5 | Au | 338 | 319 | 0.00 | |||
6 | B1u | 3275 | 3089 | 4.52 | |||
7 | B1u | 1231 | 1161 | 64.42 | |||
8 | B1u | 1107 | 1043 | 0.06 | |||
9 | B2g | 980 | 924 | 0.00 | |||
10 | B2g | 799 | 753 | 0.00 | |||
11 | B2u | 1483 | 1399 | 6.91 | |||
12 | B2u | 1226 | 1156 | 0.39 | |||
13 | B2u | 1079 | 1018 | 29.56 | |||
14 | B3g | 1560 | 1471 | 0.00 | |||
15 | B3g | 1342 | 1265 | 0.00 | |||
16 | B3g | 639 | 602 | 0.00 | |||
17 | B3u | 921 | 868 | 1.47 | |||
18 | B3u | 265 | 250 | 57.51 |
A | B | C |
---|---|---|
0.22480 | 0.20751 | 0.10790 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.273 |
C2 | 0.000 | 0.000 | -1.273 |
N3 | 0.000 | 1.204 | 0.659 |
N4 | 0.000 | -1.204 | 0.659 |
N5 | 0.000 | -1.204 | -0.659 |
N6 | 0.000 | 1.204 | -0.659 |
H7 | 0.000 | 0.000 | 2.355 |
H8 | 0.000 | 0.000 | -2.355 |
C1 | C2 | N3 | N4 | N5 | N6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 2.5468 | 1.3516 | 1.3516 | 2.2764 | 2.2764 | 1.0820 | 3.6288 | C2 | 2.5468 | 2.2764 | 2.2764 | 1.3516 | 1.3516 | 3.6288 | 1.0820 | N3 | 1.3516 | 2.2764 | 2.4074 | 2.7443 | 1.3174 | 2.0803 | 3.2455 | N4 | 1.3516 | 2.2764 | 2.4074 | 1.3174 | 2.7443 | 2.0803 | 3.2455 | N5 | 2.2764 | 1.3516 | 2.7443 | 1.3174 | 2.4074 | 3.2455 | 2.0803 | N6 | 2.2764 | 1.3516 | 1.3174 | 2.7443 | 2.4074 | 3.2455 | 2.0803 | H7 | 1.0820 | 3.6288 | 2.0803 | 2.0803 | 3.2455 | 3.2455 | 4.7108 | H8 | 3.6288 | 1.0820 | 3.2455 | 3.2455 | 2.0803 | 2.0803 | 4.7108 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | N6 | 117.052 | C1 | N4 | N5 | 117.052 | |
C2 | N5 | N4 | 117.052 | C2 | N6 | N3 | 117.052 | |
N3 | C1 | N4 | 125.896 | N3 | C1 | H7 | 117.052 | |
N4 | C1 | H7 | 117.052 | N5 | C2 | N6 | 125.896 | |
N5 | C2 | H8 | 117.052 | N6 | C2 | H8 | 117.052 |