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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -504.777094 |
Energy at 298.15K | -504.784455 |
HF Energy | -503.380996 |
Nuclear repulsion energy | 446.178347 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1' | 3650 | 3476 | 0.00 | |||
2 | A1' | 1892 | 1802 | 0.00 | |||
3 | A1' | 1007 | 959 | 0.00 | |||
4 | A1' | 680 | 648 | 0.00 | |||
5 | A2' | 1410 | 1343 | 0.00 | |||
6 | A2' | 1278 | 1217 | 0.00 | |||
7 | A2' | 630 | 600 | 0.00 | |||
8 | A2" | 719 | 685 | 94.27 | |||
9 | A2" | 666 | 635 | 383.43 | |||
10 | A2" | 117 | 111 | 0.06 | |||
11 | E' | 3648 | 3474 | 160.76 | |||
11 | E' | 3648 | 3474 | 160.76 | |||
12 | E' | 1878 | 1789 | 938.01 | |||
12 | E' | 1878 | 1789 | 938.02 | |||
13 | E' | 1511 | 1439 | 366.72 | |||
13 | E' | 1511 | 1439 | 366.73 | |||
14 | E' | 1435 | 1367 | 44.85 | |||
14 | E' | 1435 | 1367 | 44.85 | |||
15 | E' | 1054 | 1003 | 14.51 | |||
15 | E' | 1054 | 1003 | 14.51 | |||
16 | E' | 524 | 499 | 22.84 | |||
16 | E' | 524 | 499 | 22.84 | |||
17 | E' | 392 | 373 | 28.03 | |||
17 | E' | 392 | 373 | 28.04 | |||
18 | E" | 736 | 701 | 0.00 | |||
18 | E" | 736 | 701 | 0.00 | |||
19 | E" | 595 | 567 | 0.00 | |||
19 | E" | 595 | 567 | 0.00 | |||
20 | E" | 143 | 136 | 0.00 | |||
20 | E" | 143 | 136 | 0.00 |
A | B | C |
---|---|---|
0.06697 | 0.06697 | 0.03349 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.244 | 0.718 | 0.000 |
C2 | -1.244 | 0.718 | 0.000 |
C3 | 0.000 | -1.436 | 0.000 |
N4 | 0.000 | 1.339 | 0.000 |
N5 | -1.159 | -0.669 | 0.000 |
N6 | 1.159 | -0.669 | 0.000 |
O7 | 2.296 | 1.325 | 0.000 |
O8 | -2.296 | 1.325 | 0.000 |
O9 | 0.000 | -2.651 | 0.000 |
H10 | 0.000 | 2.353 | 0.000 |
H11 | -2.038 | -1.176 | 0.000 |
H12 | 2.038 | -1.176 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | O7 | O8 | O9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.4876 | 2.4876 | 1.3899 | 2.7747 | 1.3899 | 1.2146 | 3.5912 | 3.5912 | 2.0541 | 3.7890 | 2.0541 | C2 | 2.4876 | 2.4876 | 1.3899 | 1.3899 | 2.7747 | 3.5912 | 1.2146 | 3.5912 | 2.0541 | 2.0541 | 3.7890 | C3 | 2.4876 | 2.4876 | 2.7747 | 1.3899 | 1.3899 | 3.5912 | 3.5912 | 1.2146 | 3.7890 | 2.0541 | 2.0541 | N4 | 1.3899 | 1.3899 | 2.7747 | 2.3184 | 2.3184 | 2.2957 | 2.2957 | 3.9893 | 1.0143 | 3.2367 | 3.2367 | N5 | 2.7747 | 1.3899 | 1.3899 | 2.3184 | 2.3184 | 3.9893 | 2.2957 | 2.2957 | 3.2367 | 1.0143 | 3.2367 | N6 | 1.3899 | 2.7747 | 1.3899 | 2.3184 | 2.3184 | 2.2957 | 3.9893 | 2.2957 | 3.2367 | 3.2367 | 1.0143 | O7 | 1.2146 | 3.5912 | 3.5912 | 2.2957 | 3.9893 | 2.2957 | 4.5913 | 4.5913 | 2.5151 | 5.0036 | 2.5151 | O8 | 3.5912 | 1.2146 | 3.5912 | 2.2957 | 2.2957 | 3.9893 | 4.5913 | 4.5913 | 2.5151 | 2.5151 | 5.0036 | O9 | 3.5912 | 3.5912 | 1.2146 | 3.9893 | 2.2957 | 2.2957 | 4.5913 | 4.5913 | 5.0036 | 2.5151 | 2.5151 | H10 | 2.0541 | 2.0541 | 3.7890 | 1.0143 | 3.2367 | 3.2367 | 2.5151 | 2.5151 | 5.0036 | 4.0751 | 4.0751 | H11 | 3.7890 | 2.0541 | 2.0541 | 3.2367 | 1.0143 | 3.2367 | 5.0036 | 2.5151 | 2.5151 | 4.0751 | 4.0751 | H12 | 2.0541 | 3.7890 | 2.0541 | 3.2367 | 3.2367 | 1.0143 | 2.5151 | 5.0036 | 2.5151 | 4.0751 | 4.0751 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N4 | C2 | 126.980 | C1 | N4 | H10 | 116.510 | |
C1 | N6 | C3 | 126.980 | C1 | N6 | H12 | 116.510 | |
C2 | N4 | H10 | 116.510 | C2 | N5 | C3 | 126.980 | |
C2 | N5 | H11 | 116.510 | C3 | N5 | H11 | 116.510 | |
C3 | N6 | H12 | 116.510 | N4 | C1 | N6 | 113.020 | |
N4 | C1 | O7 | 123.490 | N4 | C2 | N5 | 113.020 | |
N4 | C2 | O8 | 123.490 | N5 | C2 | O8 | 123.490 | |
N5 | C3 | N6 | 113.020 | N5 | C3 | O9 | 123.490 | |
N6 | C1 | O7 | 123.490 | N6 | C3 | O9 | 123.490 |