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 | -188.807953 |
Energy at 298.15K | |
HF Energy | -188.121933 |
Nuclear repulsion energy | 116.762292 |
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 | 3640 | 3640 | 2.41 | |||
2 | A | 3544 | 3544 | 0.09 | |||
3 | A | 3200 | 3200 | 0.08 | |||
4 | A | 1783 | 1783 | 0.15 | |||
5 | A | 1649 | 1649 | 19.68 | |||
6 | A | 1341 | 1341 | 0.51 | |||
7 | A | 1291 | 1291 | 0.08 | |||
8 | A | 1047 | 1047 | 0.36 | |||
9 | A | 943 | 943 | 69.04 | |||
10 | A | 822 | 822 | 102.74 | |||
11 | A | 551 | 551 | 1.44 | |||
12 | A | 309 | 309 | 1.70 | |||
13 | A | 245 | 245 | 15.11 | |||
14 | B | 3640 | 3640 | 6.32 | |||
15 | B | 3543 | 3543 | 4.22 | |||
16 | B | 3202 | 3202 | 41.75 | |||
17 | B | 1658 | 1658 | 49.56 | |||
18 | B | 1399 | 1399 | 9.46 | |||
19 | B | 1182 | 1182 | 97.60 | |||
20 | B | 1135 | 1135 | 0.40 | |||
21 | B | 823 | 823 | 153.96 | |||
22 | B | 757 | 757 | 174.72 | |||
23 | B | 333 | 333 | 26.47 | |||
24 | B | 241 | 241 | 97.42 |
A | B | C |
---|---|---|
1.40924 | 0.13084 | 0.12163 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.318 | 0.594 | 0.031 |
C2 | -0.318 | -0.594 | 0.031 |
N3 | -0.318 | 1.864 | -0.109 |
N4 | 0.318 | -1.864 | -0.109 |
H5 | 1.412 | 0.637 | 0.032 |
H6 | -1.412 | -0.637 | 0.032 |
H7 | -1.331 | 1.783 | -0.066 |
H8 | 1.331 | -1.783 | -0.066 |
H9 | -0.019 | 2.514 | 0.613 |
H10 | 0.019 | -2.514 | 0.613 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3481 | 1.4272 | 2.4622 | 1.0949 | 2.1236 | 2.0347 | 2.5854 | 2.0338 | 3.1760 | C2 | 1.3481 | 2.4622 | 1.4272 | 2.1236 | 1.0949 | 2.5854 | 2.0347 | 3.1760 | 2.0338 | N3 | 1.4272 | 2.4622 | 3.7819 | 2.1259 | 2.7334 | 1.0167 | 4.0023 | 1.0166 | 4.4495 | N4 | 2.4622 | 1.4272 | 3.7819 | 2.7334 | 2.1259 | 4.0023 | 1.0167 | 4.4495 | 1.0166 | H5 | 1.0949 | 2.1236 | 2.1259 | 2.7334 | 3.0984 | 2.9741 | 2.4230 | 2.4305 | 3.4936 | H6 | 2.1236 | 1.0949 | 2.7334 | 2.1259 | 3.0984 | 2.4230 | 2.9741 | 3.4936 | 2.4305 | H7 | 2.0347 | 2.5854 | 1.0167 | 4.0023 | 2.9741 | 2.4230 | 4.4490 | 1.6481 | 4.5540 | H8 | 2.5854 | 2.0347 | 4.0023 | 1.0167 | 2.4230 | 2.9741 | 4.4490 | 4.5540 | 1.6481 | H9 | 2.0338 | 3.1760 | 1.0166 | 4.4495 | 2.4305 | 3.4936 | 1.6481 | 4.5540 | 5.0273 | H10 | 3.1760 | 2.0338 | 4.4495 | 1.0166 | 3.4936 | 2.4305 | 4.5540 | 1.6481 | 5.0273 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 125.026 | C1 | C2 | H6 | 120.400 | |
C1 | N3 | H7 | 111.629 | C1 | N3 | H9 | 111.553 | |
C2 | C1 | N3 | 125.026 | C2 | C1 | H5 | 120.400 | |
C2 | N4 | H8 | 111.629 | C2 | N4 | H10 | 111.553 | |
N3 | C1 | H5 | 114.257 | N4 | C2 | H6 | 114.257 | |
H7 | N3 | H9 | 108.299 | H8 | N4 | H10 | 108.299 |