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 | -190.031655 |
Energy at 298.15K | -190.042149 |
Nuclear repulsion energy | 137.113980 |
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 | 3571 | 3387 | 0.01 | |||
2 | A | 3173 | 3010 | 2.38 | |||
3 | A | 3129 | 2968 | 14.26 | |||
4 | A | 3048 | 2892 | 90.33 | |||
5 | A | 1563 | 1483 | 1.07 | |||
6 | A | 1540 | 1461 | 1.06 | |||
7 | A | 1511 | 1433 | 0.01 | |||
8 | A | 1466 | 1391 | 0.04 | |||
9 | A | 1288 | 1221 | 14.60 | |||
10 | A | 1177 | 1117 | 0.19 | |||
11 | A | 1156 | 1096 | 0.61 | |||
12 | A | 958 | 909 | 22.31 | |||
13 | A | 773 | 734 | 134.72 | |||
14 | A | 343 | 326 | 8.11 | |||
15 | A | 331 | 314 | 0.36 | |||
16 | A | 193 | 183 | 1.00 | |||
17 | B | 3588 | 3403 | 1.51 | |||
18 | B | 3173 | 3009 | 47.17 | |||
19 | B | 3128 | 2967 | 60.90 | |||
20 | B | 3035 | 2879 | 8.15 | |||
21 | B | 1538 | 1459 | 11.90 | |||
22 | B | 1505 | 1427 | 15.11 | |||
23 | B | 1468 | 1393 | 0.70 | |||
24 | B | 1451 | 1377 | 0.56 | |||
25 | B | 1192 | 1130 | 2.17 | |||
26 | B | 1157 | 1097 | 19.76 | |||
27 | B | 1045 | 992 | 0.11 | |||
28 | B | 807 | 765 | 35.95 | |||
29 | B | 518 | 491 | 2.35 | |||
30 | B | 235 | 223 | 0.94 |
A | B | C |
---|---|---|
0.49174 | 0.18907 | 0.15473 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.159 | 0.693 | -0.691 |
N2 | 0.159 | -0.693 | -0.691 |
C3 | 0.159 | 1.425 | 0.533 |
C4 | -0.159 | -1.425 | 0.533 |
H5 | -1.152 | 0.757 | -0.880 |
H6 | 1.152 | -0.757 | -0.880 |
H7 | -0.100 | 2.474 | 0.371 |
H8 | -0.358 | 1.078 | 1.439 |
H9 | 1.236 | 1.368 | 0.710 |
H10 | 0.100 | -2.474 | 0.371 |
H11 | 0.358 | -1.078 | 1.439 |
H12 | -1.236 | -1.368 | 0.710 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4224 | 1.4608 | 2.4465 | 1.0136 | 1.9641 | 2.0743 | 2.1732 | 2.0892 | 3.3509 | 2.8177 | 2.7153 | N2 | 1.4224 | 2.4465 | 1.4608 | 1.9641 | 1.0136 | 3.3509 | 2.8177 | 2.7153 | 2.0743 | 2.1732 | 2.0892 | C3 | 1.4608 | 2.4465 | 2.8679 | 2.0400 | 2.7830 | 1.0929 | 1.0990 | 1.0939 | 3.9034 | 2.6695 | 3.1269 | C4 | 2.4465 | 1.4608 | 2.8679 | 2.7830 | 2.0400 | 3.9034 | 2.6695 | 3.1269 | 1.0929 | 1.0990 | 1.0939 | H5 | 1.0136 | 1.9641 | 2.0400 | 2.7830 | 2.7575 | 2.3708 | 2.4719 | 2.9342 | 3.6844 | 3.3202 | 2.6552 | H6 | 1.9641 | 1.0136 | 2.7830 | 2.0400 | 2.7575 | 3.6844 | 3.3202 | 2.6552 | 2.3708 | 2.4719 | 2.9342 | H7 | 2.0743 | 3.3509 | 1.0929 | 3.9034 | 2.3708 | 3.6844 | 1.7768 | 1.7685 | 4.9529 | 3.7377 | 4.0209 | H8 | 2.1732 | 2.8177 | 1.0990 | 2.6695 | 2.4719 | 3.3202 | 1.7768 | 1.7766 | 3.7377 | 2.2717 | 2.6987 | H9 | 2.0892 | 2.7153 | 1.0939 | 3.1269 | 2.9342 | 2.6552 | 1.7685 | 1.7766 | 4.0209 | 2.6987 | 3.6875 | H10 | 3.3509 | 2.0743 | 3.9034 | 1.0929 | 3.6844 | 2.3708 | 4.9529 | 3.7377 | 4.0209 | 1.7768 | 1.7685 | H11 | 2.8177 | 2.1732 | 2.6695 | 1.0990 | 3.3202 | 2.4719 | 3.7377 | 2.2717 | 2.6987 | 1.7768 | 1.7766 | H12 | 2.7153 | 2.0892 | 3.1269 | 1.0939 | 2.6552 | 2.9342 | 4.0209 | 2.6987 | 3.6875 | 1.7685 | 1.7766 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 116.102 | N1 | N2 | H6 | 106.249 | |
N1 | C3 | H7 | 107.770 | N1 | C3 | H8 | 115.475 | |
N1 | C3 | H9 | 108.881 | N2 | N1 | C3 | 116.102 | |
N2 | N1 | H5 | 106.249 | N2 | C4 | H10 | 107.770 | |
N2 | C4 | H11 | 115.475 | N2 | C4 | H12 | 108.881 | |
C3 | N1 | H5 | 109.738 | C4 | N2 | H6 | 109.738 | |
H7 | C3 | H8 | 108.318 | H7 | C3 | H9 | 107.944 | |
H8 | C3 | H9 | 108.224 | H10 | C4 | H11 | 108.318 | |
H10 | C4 | H12 | 107.944 | H11 | C4 | H12 | 108.224 |