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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -296.298020 |
Energy at 298.15K | -296.305323 |
HF Energy | -295.637720 |
Nuclear repulsion energy | 222.252549 |
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 | 3327 | 3211 | 0.08 | |||
2 | A | 3204 | 3092 | 2.41 | |||
3 | A | 3186 | 3076 | 11.65 | |||
4 | A | 3067 | 2961 | 19.64 | |||
5 | A | 1542 | 1488 | 14.96 | |||
6 | A | 1519 | 1466 | 16.61 | |||
7 | A | 1484 | 1433 | 1.95 | |||
8 | A | 1349 | 1302 | 23.08 | |||
9 | A | 1336 | 1289 | 0.06 | |||
10 | A | 1261 | 1217 | 3.09 | |||
11 | A | 1190 | 1149 | 17.83 | |||
12 | A | 1173 | 1132 | 0.07 | |||
13 | A | 1118 | 1079 | 7.95 | |||
14 | A | 1004 | 969 | 3.02 | |||
15 | A | 997 | 962 | 4.86 | |||
16 | A | 933 | 900 | 8.39 | |||
17 | A | 898 | 867 | 16.57 | |||
18 | A | 798 | 771 | 22.88 | |||
19 | A | 678 | 654 | 8.79 | |||
20 | A | 650 | 627 | 13.29 | |||
21 | A | 645 | 622 | 2.86 | |||
22 | A | 348 | 336 | 5.46 | |||
23 | A | 230 | 222 | 9.02 | |||
24 | A | 76 | 73 | 0.01 |
A | B | C |
---|---|---|
0.29817 | 0.12117 | 0.08762 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 2.351 | -1.250 | 0.000 |
C2 | 1.463 | -0.631 | 0.000 |
N3 | 0.180 | -1.168 | -0.000 |
N4 | 1.491 | 0.759 | -0.000 |
N5 | 0.154 | 1.189 | 0.000 |
N6 | -0.594 | -0.019 | -0.000 |
H7 | -2.433 | -0.555 | -0.899 |
H8 | -2.405 | 1.014 | -0.003 |
H9 | -2.433 | -0.550 | 0.903 |
C10 | -2.078 | -0.034 | 0.000 |
H1 | C2 | N3 | N4 | N5 | N6 | H7 | H8 | H9 | C10 | |
---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0826 | 2.1732 | 2.1863 | 3.2835 | 3.1930 | 4.9182 | 5.2682 | 4.9194 | 4.5933 | C2 | 1.0826 | 1.3912 | 1.3909 | 2.2425 | 2.1470 | 4.0000 | 4.2040 | 4.0007 | 3.5911 | N3 | 2.1732 | 1.3912 | 2.3309 | 2.3572 | 1.3857 | 2.8308 | 3.3828 | 2.8331 | 2.5264 | N4 | 2.1863 | 1.3909 | 2.3309 | 1.4045 | 2.2255 | 4.2351 | 3.9044 | 4.2341 | 3.6556 | N5 | 3.2835 | 2.2425 | 2.3572 | 1.4045 | 1.4206 | 3.2472 | 2.5650 | 3.2452 | 2.5445 | N6 | 3.1930 | 2.1470 | 1.3857 | 2.2255 | 1.4206 | 2.1163 | 2.0847 | 2.1165 | 1.4835 | H7 | 4.9182 | 4.0000 | 2.8308 | 4.2351 | 3.2472 | 2.1163 | 1.8073 | 1.8022 | 1.0989 | H8 | 5.2682 | 4.2040 | 3.3828 | 3.9044 | 2.5650 | 2.0847 | 1.8073 | 1.8072 | 1.0977 | H9 | 4.9194 | 4.0007 | 2.8331 | 4.2341 | 3.2452 | 2.1165 | 1.8022 | 1.8072 | 1.0989 | C10 | 4.5933 | 3.5911 | 2.5264 | 3.6556 | 2.5445 | 1.4835 | 1.0989 | 1.0977 | 1.0989 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | N3 | 122.430 | H1 | C2 | N4 | 123.750 | |
C2 | N3 | N6 | 101.273 | C2 | N4 | N5 | 106.687 | |
N3 | C2 | N4 | 113.820 | N3 | N6 | N5 | 114.264 | |
N3 | N6 | C10 | 123.379 | N4 | N5 | N6 | 103.955 | |
N5 | N6 | C10 | 122.357 | N6 | C10 | H7 | 109.170 | |
N6 | C10 | H8 | 106.781 | N6 | C10 | H9 | 109.183 | |
H7 | C10 | H8 | 110.729 | H7 | C10 | H9 | 110.175 | |
H8 | C10 | H9 | 110.722 |