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 | -241.774152 |
Energy at 298.15K | -241.783645 |
Nuclear repulsion energy | 198.320366 |
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' | 3763 | 3476 | 0.00 | |||
2 | A1' | 2733 | 2524 | 0.00 | |||
3 | A1' | 985 | 909 | 0.00 | |||
4 | A1' | 897 | 828 | 0.00 | |||
5 | A2' | 1378 | 1273 | 0.00 | |||
6 | A2' | 1291 | 1192 | 0.00 | |||
7 | A2' | 1096 | 1013 | 0.00 | |||
8 | A2" | 982 | 907 | 322.47 | |||
9 | A2" | 759 | 701 | 78.44 | |||
10 | A2" | 400 | 370 | 38.94 | |||
11 | E' | 3764 | 3476 | 54.28 | |||
11 | E' | 3764 | 3476 | 54.28 | |||
12 | E' | 2722 | 2514 | 318.82 | |||
12 | E' | 2722 | 2514 | 318.82 | |||
13 | E' | 1563 | 1444 | 625.72 | |||
13 | E' | 1563 | 1444 | 625.72 | |||
14 | E' | 1464 | 1352 | 19.78 | |||
14 | E' | 1464 | 1352 | 19.78 | |||
15 | E' | 1122 | 1036 | 0.08 | |||
15 | E' | 1122 | 1036 | 0.08 | |||
16 | E' | 981 | 906 | 0.09 | |||
16 | E' | 981 | 906 | 0.09 | |||
17 | E' | 540 | 499 | 0.28 | |||
17 | E' | 540 | 499 | 0.28 | |||
18 | E" | 968 | 894 | 0.00 | |||
18 | E" | 968 | 894 | 0.00 | |||
19 | E" | 735 | 679 | 0.00 | |||
19 | E" | 735 | 679 | 0.00 | |||
20 | E" | 289 | 267 | 0.00 | |||
20 | E" | 289 | 267 | 0.00 |
A | B | C |
---|---|---|
0.17673 | 0.17673 | 0.08836 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.407 | 0.000 |
N2 | 1.219 | -0.704 | 0.000 |
N3 | -1.219 | -0.704 | 0.000 |
B4 | 0.000 | -1.445 | 0.000 |
B5 | -1.251 | 0.722 | 0.000 |
B6 | 1.251 | 0.722 | 0.000 |
H7 | 0.000 | 2.411 | 0.000 |
H8 | 2.088 | -1.206 | 0.000 |
H9 | -2.088 | -1.206 | 0.000 |
H10 | 0.000 | -2.639 | 0.000 |
H11 | -2.285 | 1.319 | 0.000 |
H12 | 2.285 | 1.319 | 0.000 |
N1 | N2 | N3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 2.4376 | 2.4376 | 2.8521 | 1.4264 | 1.4264 | 1.0040 | 3.3450 | 3.3450 | 4.0460 | 2.2869 | 2.2869 | N2 | 2.4376 | 2.4376 | 1.4264 | 2.8521 | 1.4264 | 3.3450 | 1.0040 | 3.3450 | 2.2869 | 4.0460 | 2.2869 | N3 | 2.4376 | 2.4376 | 1.4264 | 1.4264 | 2.8521 | 3.3450 | 3.3450 | 1.0040 | 2.2869 | 2.2869 | 4.0460 | B4 | 2.8521 | 1.4264 | 1.4264 | 2.5024 | 2.5024 | 3.8561 | 2.1019 | 2.1019 | 1.1940 | 3.5864 | 3.5864 | B5 | 1.4264 | 2.8521 | 1.4264 | 2.5024 | 2.5024 | 2.1019 | 3.8561 | 2.1019 | 3.5864 | 1.1940 | 3.5864 | B6 | 1.4264 | 1.4264 | 2.8521 | 2.5024 | 2.5024 | 2.1019 | 2.1019 | 3.8561 | 3.5864 | 3.5864 | 1.1940 | H7 | 1.0040 | 3.3450 | 3.3450 | 3.8561 | 2.1019 | 2.1019 | 4.1766 | 4.1766 | 5.0501 | 2.5327 | 2.5327 | H8 | 3.3450 | 1.0040 | 3.3450 | 2.1019 | 3.8561 | 2.1019 | 4.1766 | 4.1766 | 2.5327 | 5.0501 | 2.5327 | H9 | 3.3450 | 3.3450 | 1.0040 | 2.1019 | 2.1019 | 3.8561 | 4.1766 | 4.1766 | 2.5327 | 2.5327 | 5.0501 | H10 | 4.0460 | 2.2869 | 2.2869 | 1.1940 | 3.5864 | 3.5864 | 5.0501 | 2.5327 | 2.5327 | 4.5704 | 4.5704 | H11 | 2.2869 | 4.0460 | 2.2869 | 3.5864 | 1.1940 | 3.5864 | 2.5327 | 5.0501 | 2.5327 | 4.5704 | 4.5704 | H12 | 2.2869 | 2.2869 | 4.0460 | 3.5864 | 3.5864 | 1.1940 | 2.5327 | 2.5327 | 5.0501 | 4.5704 | 4.5704 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | B5 | N3 | 117.396 | N1 | B5 | H11 | 121.302 | |
N1 | B6 | N2 | 117.396 | N1 | B6 | H12 | 121.302 | |
N2 | B4 | N3 | 117.396 | N2 | B4 | H10 | 121.302 | |
N2 | B6 | H12 | 121.302 | N3 | B4 | H10 | 121.302 | |
N3 | B5 | H11 | 121.302 | B4 | N2 | B6 | 122.604 | |
B4 | N2 | H8 | 118.698 | B4 | N3 | B5 | 122.604 | |
B4 | N3 | H9 | 118.698 | B5 | N1 | B6 | 122.604 | |
B5 | N1 | H7 | 118.698 | B5 | N3 | H9 | 118.698 | |
B6 | N1 | H7 | 118.698 | B6 | N2 | H8 | 118.698 |