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 | -189.545323 |
Energy at 298.15K | -189.555639 |
Nuclear repulsion energy | 134.666263 |
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 | 3554 | 3401 | 0.03 | |||
2 | A | 3160 | 3023 | 2.88 | |||
3 | A | 3111 | 2976 | 10.95 | |||
4 | A | 3021 | 2891 | 106.45 | |||
5 | A | 1593 | 1524 | 2.50 | |||
6 | A | 1585 | 1517 | 0.83 | |||
7 | A | 1562 | 1494 | 0.00 | |||
8 | A | 1513 | 1447 | 0.02 | |||
9 | A | 1283 | 1228 | 16.84 | |||
10 | A | 1179 | 1128 | 2.08 | |||
11 | A | 1133 | 1084 | 0.97 | |||
12 | A | 950 | 909 | 45.37 | |||
13 | A | 671 | 642 | 182.06 | |||
14 | A | 353 | 338 | 11.21 | |||
15 | A | 288 | 275 | 2.01 | |||
16 | A | 181 | 173 | 0.04 | |||
17 | B | 3571 | 3416 | 0.22 | |||
18 | B | 3160 | 3023 | 52.61 | |||
19 | B | 3110 | 2976 | 74.52 | |||
20 | B | 3007 | 2877 | 8.70 | |||
21 | B | 1591 | 1522 | 10.60 | |||
22 | B | 1554 | 1486 | 14.16 | |||
23 | B | 1514 | 1448 | 0.11 | |||
24 | B | 1500 | 1436 | 0.47 | |||
25 | B | 1198 | 1147 | 4.68 | |||
26 | B | 1168 | 1118 | 24.48 | |||
27 | B | 1019 | 975 | 0.87 | |||
28 | B | 717 | 686 | 49.25 | |||
29 | B | 508 | 486 | 5.45 | |||
30 | B | 222 | 212 | 1.87 |
A | B | C |
---|---|---|
0.48994 | 0.17680 | 0.14634 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.164 | 0.704 | -0.679 |
N2 | 0.164 | -0.704 | -0.679 |
C3 | 0.164 | 1.486 | 0.537 |
C4 | -0.164 | -1.486 | 0.537 |
H5 | -1.132 | 0.810 | -0.974 |
H6 | 1.132 | -0.810 | -0.974 |
H7 | -0.131 | 2.526 | 0.351 |
H8 | -0.328 | 1.143 | 1.465 |
H9 | 1.251 | 1.458 | 0.691 |
H10 | 0.131 | -2.526 | 0.351 |
H11 | 0.328 | -1.143 | 1.465 |
H12 | -1.251 | -1.458 | 0.691 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4450 | 1.4829 | 2.5045 | 1.0175 | 2.0150 | 2.0934 | 2.1944 | 2.1091 | 3.4025 | 2.8717 | 2.7803 | N2 | 1.4450 | 2.5045 | 1.4829 | 2.0150 | 1.0175 | 3.4025 | 2.8717 | 2.7803 | 2.0934 | 2.1944 | 2.1091 | C3 | 1.4829 | 2.5045 | 2.9900 | 2.1025 | 2.9142 | 1.0970 | 1.1047 | 1.0976 | 4.0163 | 2.7924 | 3.2701 | C4 | 2.5045 | 1.4829 | 2.9900 | 2.9142 | 2.1025 | 4.0163 | 2.7924 | 3.2701 | 1.0970 | 1.1047 | 1.0976 | H5 | 1.0175 | 2.0150 | 2.1025 | 2.9142 | 2.7849 | 2.3875 | 2.5893 | 2.9782 | 3.8053 | 3.4486 | 2.8162 | H6 | 2.0150 | 1.0175 | 2.9142 | 2.1025 | 2.7849 | 3.8053 | 3.4486 | 2.8162 | 2.3875 | 2.5893 | 2.9782 | H7 | 2.0934 | 3.4025 | 1.0970 | 4.0163 | 2.3875 | 3.8053 | 1.7869 | 1.7790 | 5.0586 | 3.8614 | 4.1524 | H8 | 2.1944 | 2.8717 | 1.1047 | 2.7924 | 2.5893 | 3.4486 | 1.7869 | 1.7859 | 3.8614 | 2.3776 | 2.8663 | H9 | 2.1091 | 2.7803 | 1.0976 | 3.2701 | 2.9782 | 2.8162 | 1.7790 | 1.7859 | 4.1524 | 2.8663 | 3.8421 | H10 | 3.4025 | 2.0934 | 4.0163 | 1.0970 | 3.8053 | 2.3875 | 5.0586 | 3.8614 | 4.1524 | 1.7869 | 1.7790 | H11 | 2.8717 | 2.1944 | 2.7924 | 1.1047 | 3.4486 | 2.5893 | 3.8614 | 2.3776 | 2.8663 | 1.7869 | 1.7859 | H12 | 2.7803 | 2.1091 | 3.2701 | 1.0976 | 2.8162 | 2.9782 | 4.1524 | 2.8663 | 3.8421 | 1.7790 | 1.7859 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 117.605 | N1 | N2 | H6 | 108.575 | |
N1 | C3 | H7 | 107.527 | N1 | C3 | H8 | 115.222 | |
N1 | C3 | H9 | 108.718 | N2 | N1 | C3 | 117.605 | |
N2 | N1 | H5 | 108.575 | N2 | C4 | H10 | 107.527 | |
N2 | C4 | H11 | 115.222 | N2 | C4 | H12 | 108.718 | |
C3 | N1 | H5 | 113.140 | C4 | N2 | H6 | 113.140 | |
H7 | C3 | H8 | 108.504 | H7 | C3 | H9 | 108.313 | |
H8 | C3 | H9 | 108.370 | H10 | C4 | H11 | 108.504 | |
H10 | C4 | H12 | 108.313 | H11 | C4 | H12 | 108.370 |