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 | -303.433841 |
Energy at 298.15K | -303.444051 |
HF Energy | -302.159392 |
Nuclear repulsion energy | 250.430157 |
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 | 3713 | 3462 | 33.56 | |||
2 | A | 3198 | 2983 | 10.63 | |||
3 | A | 3162 | 2949 | 7.73 | |||
4 | A | 3094 | 2885 | 5.70 | |||
5 | A | 1857 | 1732 | 287.86 | |||
6 | A | 1566 | 1461 | 16.49 | |||
7 | A | 1531 | 1428 | 0.43 | |||
8 | A | 1515 | 1413 | 4.21 | |||
9 | A | 1482 | 1382 | 5.03 | |||
10 | A | 1239 | 1155 | 0.48 | |||
11 | A | 1213 | 1132 | 1.47 | |||
12 | A | 1171 | 1092 | 5.38 | |||
13 | A | 956 | 891 | 1.50 | |||
14 | A | 549 | 512 | 72.85 | |||
15 | A | 435 | 405 | 61.38 | |||
16 | A | 226 | 211 | 4.07 | |||
17 | A | 195 | 182 | 0.01 | |||
18 | A | 111 | 104 | 0.30 | |||
19 | B | 3710 | 3460 | 11.54 | |||
20 | B | 3198 | 2983 | 5.26 | |||
21 | B | 3162 | 2949 | 42.54 | |||
22 | B | 3093 | 2885 | 88.38 | |||
23 | B | 1619 | 1509 | 430.30 | |||
24 | B | 1549 | 1444 | 1.89 | |||
25 | B | 1525 | 1422 | 53.41 | |||
26 | B | 1484 | 1384 | 8.93 | |||
27 | B | 1312 | 1224 | 190.82 | |||
28 | B | 1186 | 1106 | 19.81 | |||
29 | B | 1171 | 1092 | 5.60 | |||
30 | B | 1084 | 1011 | 1.37 | |||
31 | B | 815 | 760 | 23.77 | |||
32 | B | 755 | 704 | 19.95 | |||
33 | B | 489 | 456 | 98.91 | |||
34 | B | 321 | 299 | 47.68 | |||
35 | B | 127 | 118 | 7.43 | |||
36 | B | 118 | 110 | 2.50 |
A | B | C |
---|---|---|
0.33455 | 0.07373 | 0.06201 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.086 |
O2 | 0.000 | 0.000 | 1.294 |
N3 | 0.000 | 1.150 | -0.662 |
N4 | 0.000 | -1.150 | -0.662 |
C5 | -0.218 | 2.403 | 0.026 |
C6 | 0.218 | -2.403 | 0.026 |
H7 | -0.410 | 1.069 | -1.571 |
H8 | 0.410 | -1.069 | -1.571 |
H9 | -0.041 | 3.218 | -0.665 |
H10 | 0.041 | -3.218 | -0.665 |
H11 | 0.482 | 2.481 | 0.845 |
H12 | -0.482 | -2.481 | 0.845 |
H13 | -1.222 | 2.490 | 0.434 |
H14 | 1.222 | -2.490 | 0.434 |
C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2077 | 1.3717 | 1.3717 | 2.4136 | 2.4136 | 2.0140 | 2.0140 | 3.3046 | 3.3046 | 2.6386 | 2.6386 | 2.7951 | 2.7951 | O2 | 1.2077 | 2.2689 | 2.2689 | 2.7260 | 2.7260 | 3.0851 | 3.0851 | 3.7676 | 3.7676 | 2.5666 | 2.5666 | 2.9038 | 2.9038 | N3 | 1.3717 | 2.2689 | 2.2992 | 1.4461 | 3.6251 | 1.0002 | 2.4321 | 2.0685 | 4.3676 | 2.0679 | 3.9602 | 2.1189 | 3.9923 | N4 | 1.3717 | 2.2689 | 2.2992 | 3.6251 | 1.4461 | 2.4321 | 1.0002 | 4.3676 | 2.0685 | 3.9602 | 2.0679 | 3.9923 | 2.1189 | C5 | 2.4136 | 2.7260 | 1.4461 | 3.6251 | 4.8257 | 2.0893 | 3.8724 | 1.0829 | 5.6689 | 1.0813 | 4.9589 | 1.0871 | 5.1165 | C6 | 2.4136 | 2.7260 | 3.6251 | 1.4461 | 4.8257 | 3.8724 | 2.0893 | 5.6689 | 1.0829 | 4.9589 | 1.0813 | 5.1165 | 1.0871 | H7 | 2.0140 | 3.0851 | 1.0002 | 2.4321 | 2.0893 | 3.8724 | 2.2892 | 2.3610 | 4.4042 | 2.9372 | 4.2943 | 2.5879 | 4.3981 | H8 | 2.0140 | 3.0851 | 2.4321 | 1.0002 | 3.8724 | 2.0893 | 2.2892 | 4.4042 | 2.3610 | 4.2943 | 2.9372 | 4.3981 | 2.5879 | H9 | 3.3046 | 3.7676 | 2.0685 | 4.3676 | 1.0829 | 5.6689 | 2.3610 | 4.4042 | 6.4360 | 1.7607 | 5.9117 | 1.7700 | 5.9479 | H10 | 3.3046 | 3.7676 | 4.3676 | 2.0685 | 5.6689 | 1.0829 | 4.4042 | 2.3610 | 6.4360 | 5.9117 | 1.7607 | 5.9479 | 1.7700 | H11 | 2.6386 | 2.5666 | 2.0679 | 3.9602 | 1.0813 | 4.9589 | 2.9372 | 4.2943 | 1.7607 | 5.9117 | 5.0541 | 1.7535 | 5.0418 | H12 | 2.6386 | 2.5666 | 3.9602 | 2.0679 | 4.9589 | 1.0813 | 4.2943 | 2.9372 | 5.9117 | 1.7607 | 5.0541 | 5.0418 | 1.7535 | H13 | 2.7951 | 2.9038 | 2.1189 | 3.9923 | 1.0871 | 5.1165 | 2.5879 | 4.3981 | 1.7700 | 5.9479 | 1.7535 | 5.0418 | 5.5468 | H14 | 2.7951 | 2.9038 | 3.9923 | 2.1189 | 5.1165 | 1.0871 | 4.3981 | 2.5879 | 5.9479 | 1.7700 | 5.0418 | 1.7535 | 5.5468 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C5 | 117.840 | C1 | N3 | H7 | 115.336 | |
C1 | N4 | C6 | 117.840 | C1 | N4 | H8 | 115.336 | |
O2 | C1 | N3 | 123.061 | O2 | C1 | N4 | 123.061 | |
N3 | C1 | N4 | 113.877 | N3 | C5 | H9 | 108.910 | |
N3 | C5 | H11 | 108.958 | N3 | C5 | H13 | 112.770 | |
N4 | C6 | H10 | 108.910 | N4 | C6 | H12 | 108.958 | |
N4 | C6 | H14 | 112.770 | C5 | N3 | H7 | 116.121 | |
C6 | N4 | H8 | 116.121 | H9 | C5 | H11 | 108.887 | |
H9 | C5 | H13 | 109.311 | H10 | C6 | H12 | 108.887 | |
H10 | C6 | H14 | 109.311 | H11 | C5 | H13 | 107.936 | |
H12 | C6 | H14 | 107.936 |