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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -188.754929 |
Energy at 298.15K | |
HF Energy | -188.105193 |
Nuclear repulsion energy | 116.723085 |
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 | 3611 | 3455 | 0.47 | |||
2 | A | 3517 | 3365 | 0.86 | |||
3 | A | 3184 | 3046 | 0.01 | |||
4 | A | 1800 | 1723 | 0.02 | |||
5 | A | 1654 | 1582 | 22.27 | |||
6 | A | 1341 | 1283 | 0.79 | |||
7 | A | 1307 | 1251 | 0.15 | |||
8 | A | 1065 | 1019 | 2.48 | |||
9 | A | 951 | 910 | 74.56 | |||
10 | A | 900 | 861 | 71.04 | |||
11 | A | 555 | 531 | 0.38 | |||
12 | A | 311 | 297 | 0.28 | |||
13 | A | 255 | 244 | 14.62 | |||
14 | B | 3611 | 3455 | 0.61 | |||
15 | B | 3516 | 3364 | 0.27 | |||
16 | B | 3183 | 3046 | 45.07 | |||
17 | B | 1663 | 1591 | 34.25 | |||
18 | B | 1405 | 1344 | 11.07 | |||
19 | B | 1202 | 1150 | 63.13 | |||
20 | B | 1148 | 1098 | 0.34 | |||
21 | B | 870 | 832 | 347.31 | |||
22 | B | 786 | 752 | 43.71 | |||
23 | B | 338 | 324 | 33.16 | |||
24 | B | 255 | 244 | 84.50 |
A | B | C |
---|---|---|
1.40427 | 0.13084 | 0.12173 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.316 | 0.595 | 0.024 |
C2 | -0.316 | -0.595 | 0.024 |
N3 | -0.316 | 1.867 | -0.112 |
N4 | 0.316 | -1.867 | -0.112 |
H5 | 1.415 | 0.637 | 0.022 |
H6 | -1.415 | -0.637 | 0.022 |
H7 | -1.329 | 1.765 | -0.023 |
H8 | 1.329 | -1.765 | -0.023 |
H9 | -0.020 | 2.488 | 0.644 |
H10 | 0.020 | -2.488 | 0.644 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3476 | 1.4270 | 2.4659 | 1.0994 | 2.1244 | 2.0191 | 2.5684 | 2.0199 | 3.1585 | C2 | 1.3476 | 2.4659 | 1.4270 | 2.1244 | 1.0994 | 2.5684 | 2.0191 | 3.1585 | 2.0199 | N3 | 1.4270 | 2.4659 | 3.7873 | 2.1279 | 2.7375 | 1.0219 | 3.9881 | 1.0226 | 4.4327 | N4 | 2.4659 | 1.4270 | 3.7873 | 2.7375 | 2.1279 | 3.9881 | 1.0219 | 4.4327 | 1.0226 | H5 | 1.0994 | 2.1244 | 2.1279 | 2.7375 | 3.1028 | 2.9669 | 2.4034 | 2.4230 | 3.4778 | H6 | 2.1244 | 1.0994 | 2.7375 | 2.1279 | 3.1028 | 2.4034 | 2.9669 | 3.4778 | 2.4230 | H7 | 2.0191 | 2.5684 | 1.0219 | 3.9881 | 2.9669 | 2.4034 | 4.4184 | 1.6376 | 4.5107 | H8 | 2.5684 | 2.0191 | 3.9881 | 1.0219 | 2.4034 | 2.9669 | 4.4184 | 4.5107 | 1.6376 | H9 | 2.0199 | 3.1585 | 1.0226 | 4.4327 | 2.4230 | 3.4778 | 1.6376 | 4.5107 | 4.9755 | H10 | 3.1585 | 2.0199 | 4.4327 | 1.0226 | 3.4778 | 2.4230 | 4.5107 | 1.6376 | 4.9755 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 125.403 | C1 | C2 | H6 | 120.150 | |
C1 | N3 | H7 | 109.968 | C1 | N3 | H9 | 109.994 | |
C2 | C1 | N3 | 125.403 | C2 | C1 | H5 | 120.150 | |
C2 | N4 | H8 | 109.968 | C2 | N4 | H10 | 109.994 | |
N3 | C1 | H5 | 114.133 | N4 | C2 | H6 | 114.133 | |
H7 | N3 | H9 | 106.447 | H8 | N4 | H10 | 106.447 |