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 | -302.949159 |
Energy at 298.15K | -302.959369 |
HF Energy | -302.039255 |
Nuclear repulsion energy | 248.205856 |
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 | 3628 | 3418 | 25.95 | |||
2 | A | 3245 | 3057 | 8.08 | |||
3 | A | 3194 | 3009 | 9.20 | |||
4 | A | 3104 | 2924 | 3.72 | |||
5 | A | 1827 | 1721 | 201.59 | |||
6 | A | 1581 | 1490 | 11.87 | |||
7 | A | 1554 | 1465 | 0.11 | |||
8 | A | 1517 | 1429 | 7.91 | |||
9 | A | 1502 | 1415 | 4.65 | |||
10 | A | 1235 | 1163 | 0.17 | |||
11 | A | 1209 | 1139 | 0.53 | |||
12 | A | 1174 | 1106 | 7.38 | |||
13 | A | 947 | 893 | 0.49 | |||
14 | A | 580 | 546 | 126.01 | |||
15 | A | 460 | 433 | 37.53 | |||
16 | A | 231 | 217 | 3.43 | |||
17 | A | 198 | 187 | 0.12 | |||
18 | A | 109 | 103 | 0.33 | |||
19 | B | 3625 | 3416 | 13.55 | |||
20 | B | 3244 | 3057 | 6.34 | |||
21 | B | 3194 | 3009 | 42.03 | |||
22 | B | 3103 | 2924 | 89.22 | |||
23 | B | 1605 | 1512 | 330.10 | |||
24 | B | 1568 | 1478 | 21.68 | |||
25 | B | 1548 | 1459 | 95.04 | |||
26 | B | 1504 | 1417 | 14.89 | |||
27 | B | 1303 | 1228 | 199.84 | |||
28 | B | 1190 | 1121 | 25.62 | |||
29 | B | 1174 | 1106 | 9.85 | |||
30 | B | 1080 | 1018 | 0.88 | |||
31 | B | 766 | 721 | 50.78 | |||
32 | B | 750 | 707 | 18.58 | |||
33 | B | 513 | 483 | 116.27 | |||
34 | B | 328 | 309 | 45.21 | |||
35 | B | 128 | 121 | 8.24 | |||
36 | B | 118 | 112 | 0.51 |
A | B | C |
---|---|---|
0.32408 | 0.07294 | 0.06115 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.089 |
O2 | 0.000 | 0.000 | 1.318 |
N3 | 0.000 | 1.158 | -0.673 |
N4 | 0.000 | -1.158 | -0.673 |
C5 | -0.241 | 2.413 | 0.023 |
C6 | 0.241 | -2.413 | 0.023 |
H7 | -0.451 | 1.071 | -1.576 |
H8 | 0.451 | -1.071 | -1.576 |
H9 | -0.038 | 3.236 | -0.664 |
H10 | 0.038 | -3.236 | -0.664 |
H11 | 0.441 | 2.476 | 0.868 |
H12 | -0.441 | -2.476 | 0.868 |
H13 | -1.265 | 2.500 | 0.403 |
H14 | 1.265 | -2.500 | 0.403 |
C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2296 | 1.3862 | 1.3862 | 2.4259 | 2.4259 | 2.0306 | 2.0306 | 3.3229 | 3.3229 | 2.6329 | 2.6329 | 2.8192 | 2.8192 | O2 | 1.2296 | 2.3034 | 2.3034 | 2.7494 | 2.7494 | 3.1192 | 3.1192 | 3.7953 | 3.7953 | 2.5547 | 2.5547 | 2.9472 | 2.9472 | N3 | 1.3862 | 2.3034 | 2.3169 | 1.4546 | 3.6465 | 1.0136 | 2.4479 | 2.0783 | 4.3950 | 2.0748 | 3.9720 | 2.1348 | 4.0174 | N4 | 1.3862 | 2.3034 | 2.3169 | 3.6465 | 1.4546 | 2.4479 | 1.0136 | 4.3950 | 2.0783 | 3.9720 | 2.0748 | 4.0174 | 2.1348 | C5 | 2.4259 | 2.7494 | 1.4546 | 3.6465 | 4.8501 | 2.0977 | 3.8958 | 1.0912 | 5.6978 | 1.0886 | 4.9654 | 1.0958 | 5.1525 | C6 | 2.4259 | 2.7494 | 3.6465 | 1.4546 | 4.8501 | 3.8958 | 2.0977 | 5.6978 | 1.0912 | 4.9654 | 1.0886 | 5.1525 | 1.0958 | H7 | 2.0306 | 3.1192 | 1.0136 | 2.4479 | 2.0977 | 3.8958 | 2.3249 | 2.3852 | 4.4305 | 2.9570 | 4.3081 | 2.5732 | 4.4290 | H8 | 2.0306 | 3.1192 | 2.4479 | 1.0136 | 3.8958 | 2.0977 | 2.3249 | 4.4305 | 2.3852 | 4.3081 | 2.9570 | 4.4290 | 2.5732 | H9 | 3.3229 | 3.7953 | 2.0783 | 4.3950 | 1.0912 | 5.6978 | 2.3852 | 4.4305 | 6.4731 | 1.7767 | 5.9278 | 1.7853 | 5.9782 | H10 | 3.3229 | 3.7953 | 4.3950 | 2.0783 | 5.6978 | 1.0912 | 4.4305 | 2.3852 | 6.4731 | 5.9278 | 1.7767 | 5.9782 | 1.7853 | H11 | 2.6329 | 2.5547 | 2.0748 | 3.9720 | 1.0886 | 4.9654 | 2.9570 | 4.3081 | 1.7767 | 5.9278 | 5.0295 | 1.7690 | 5.0645 | H12 | 2.6329 | 2.5547 | 3.9720 | 2.0748 | 4.9654 | 1.0886 | 4.3081 | 2.9570 | 5.9278 | 1.7767 | 5.0295 | 5.0645 | 1.7690 | H13 | 2.8192 | 2.9472 | 2.1348 | 4.0174 | 1.0958 | 5.1525 | 2.5732 | 4.4290 | 1.7853 | 5.9782 | 1.7690 | 5.0645 | 5.6031 | H14 | 2.8192 | 2.9472 | 4.0174 | 2.1348 | 5.1525 | 1.0958 | 4.4290 | 2.5732 | 5.9782 | 1.7853 | 5.0645 | 1.7690 | 5.6031 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C5 | 117.269 | C1 | N3 | H7 | 114.706 | |
C1 | N4 | C6 | 117.269 | C1 | N4 | H8 | 114.706 | |
O2 | C1 | N3 | 123.314 | O2 | C1 | N4 | 123.314 | |
N3 | C1 | N4 | 113.372 | N3 | C5 | H9 | 108.606 | |
N3 | C5 | H11 | 108.483 | N3 | C5 | H13 | 112.909 | |
N4 | C6 | H10 | 108.606 | N4 | C6 | H12 | 108.483 | |
N4 | C6 | H14 | 112.909 | C5 | N3 | H7 | 115.239 | |
C6 | N4 | H8 | 115.239 | H9 | C5 | H11 | 109.188 | |
H9 | C5 | H13 | 109.439 | H10 | C6 | H12 | 109.188 | |
H10 | C6 | H14 | 109.439 | H11 | C5 | H13 | 108.158 | |
H12 | C6 | H14 | 108.158 |