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 | -188.729103 |
Energy at 298.15K | |
HF Energy | -188.105192 |
Nuclear repulsion energy | 116.897095 |
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 | 3625 | 3445 | 1.32 | |||
2 | A | 3518 | 3344 | 1.56 | |||
3 | A | 3199 | 3041 | 0.03 | |||
4 | A | 1767 | 1679 | 0.03 | |||
5 | A | 1636 | 1555 | 22.52 | |||
6 | A | 1330 | 1264 | 0.72 | |||
7 | A | 1302 | 1238 | 0.05 | |||
8 | A | 1058 | 1006 | 1.68 | |||
9 | A | 944 | 897 | 78.39 | |||
10 | A | 880 | 836 | 80.46 | |||
11 | A | 555 | 527 | 0.56 | |||
12 | A | 323 | 307 | 0.20 | |||
13 | A | 259 | 246 | 15.88 | |||
14 | B | 3625 | 3445 | 2.36 | |||
15 | B | 3517 | 3342 | 0.20 | |||
16 | B | 3200 | 3041 | 44.29 | |||
17 | B | 1645 | 1563 | 35.40 | |||
18 | B | 1394 | 1325 | 11.79 | |||
19 | B | 1209 | 1149 | 70.75 | |||
20 | B | 1137 | 1081 | 0.67 | |||
21 | B | 840 | 798 | 379.39 | |||
22 | B | 772 | 734 | 38.17 | |||
23 | B | 347 | 330 | 45.37 | |||
24 | B | 260 | 247 | 80.37 |
A | B | C |
---|---|---|
1.40652 | 0.13130 | 0.12213 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.316 | 0.598 | 0.032 |
C2 | -0.316 | -0.598 | 0.032 |
N3 | -0.316 | 1.862 | -0.117 |
N4 | 0.316 | -1.862 | -0.117 |
H5 | 1.413 | 0.636 | 0.031 |
H6 | -1.413 | -0.636 | 0.031 |
H7 | -1.328 | 1.761 | -0.026 |
H8 | 1.328 | -1.761 | -0.026 |
H9 | -0.016 | 2.498 | 0.623 |
H10 | 0.016 | -2.498 | 0.623 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3519 | 1.4206 | 2.4638 | 1.0977 | 2.1235 | 2.0146 | 2.5676 | 2.0179 | 3.1662 | C2 | 1.3519 | 2.4638 | 1.4206 | 2.1235 | 1.0977 | 2.5676 | 2.0146 | 3.1662 | 2.0179 | N3 | 1.4206 | 2.4638 | 3.7763 | 2.1239 | 2.7319 | 1.0214 | 3.9793 | 1.0216 | 4.4347 | N4 | 2.4638 | 1.4206 | 3.7763 | 2.7319 | 2.1239 | 3.9793 | 1.0214 | 4.4347 | 1.0216 | H5 | 1.0977 | 2.1235 | 2.1239 | 2.7319 | 3.0985 | 2.9632 | 2.3995 | 2.4204 | 3.4822 | H6 | 2.1235 | 1.0977 | 2.7319 | 2.1239 | 3.0985 | 2.3995 | 2.9632 | 3.4822 | 2.4204 | H7 | 2.0146 | 2.5676 | 1.0214 | 3.9793 | 2.9632 | 2.3995 | 4.4116 | 1.6392 | 4.5133 | H8 | 2.5676 | 2.0146 | 3.9793 | 1.0214 | 2.3995 | 2.9632 | 4.4116 | 4.5133 | 1.6392 | H9 | 2.0179 | 3.1662 | 1.0216 | 4.4347 | 2.4204 | 3.4822 | 1.6392 | 4.5133 | 4.9966 | H10 | 3.1662 | 2.0179 | 4.4347 | 1.0216 | 3.4822 | 2.4204 | 4.5133 | 1.6392 | 4.9966 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 125.390 | C1 | C2 | H6 | 119.840 | |
C1 | N3 | H7 | 110.105 | C1 | N3 | H9 | 110.365 | |
C2 | C1 | N3 | 125.390 | C2 | C1 | H5 | 119.840 | |
C2 | N4 | H8 | 110.105 | C2 | N4 | H10 | 110.365 | |
N3 | C1 | H5 | 114.397 | N4 | C2 | H6 | 114.397 | |
H7 | N3 | H9 | 106.706 | H8 | N4 | H10 | 106.706 |