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 | -303.358267 |
Energy at 298.15K | |
HF Energy | -303.148680 |
Nuclear repulsion energy | 245.572060 |
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 | 3665 | 3665 | 17.11 | |||
2 | A | 3193 | 3193 | 0.93 | |||
3 | A | 3119 | 3119 | 0.00 | |||
4 | A | 3060 | 3060 | 1.80 | |||
5 | A | 1703 | 1703 | 149.17 | |||
6 | A | 1590 | 1590 | 41.18 | |||
7 | A | 1569 | 1569 | 0.00 | |||
8 | A | 1542 | 1542 | 12.04 | |||
9 | A | 1492 | 1492 | 59.59 | |||
10 | A | 1209 | 1209 | 0.71 | |||
11 | A | 1199 | 1199 | 17.34 | |||
12 | A | 1190 | 1190 | 0.00 | |||
13 | A | 925 | 925 | 6.08 | |||
14 | A | 505 | 505 | 1.24 | |||
15 | A | 284 | 284 | 0.01 | |||
16 | A | 241 | 241 | 1.73 | |||
17 | A | 163 | 163 | 0.00 | |||
18 | A | 64 | 64 | 0.00 | |||
19 | B | 3657 | 3657 | 8.36 | |||
20 | B | 3192 | 3192 | 0.36 | |||
21 | B | 3119 | 3119 | 98.03 | |||
22 | B | 3059 | 3059 | 147.16 | |||
23 | B | 1620 | 1620 | 267.66 | |||
24 | B | 1569 | 1569 | 17.97 | |||
25 | B | 1557 | 1557 | 178.88 | |||
26 | B | 1502 | 1502 | 5.10 | |||
27 | B | 1300 | 1300 | 292.51 | |||
28 | B | 1196 | 1196 | 3.04 | |||
29 | B | 1186 | 1186 | 45.43 | |||
30 | B | 1053 | 1053 | 1.66 | |||
31 | B | 734 | 734 | 39.26 | |||
32 | B | 703 | 703 | 4.48 | |||
33 | B | 531 | 531 | 327.37 | |||
34 | B | 369 | 369 | 30.59 | |||
35 | B | 128 | 128 | 15.98 | |||
36 | B | 90 | 90 | 0.44 |
A | B | C |
---|---|---|
0.31992 | 0.07034 | 0.05896 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.096 |
O2 | 0.000 | 0.000 | 1.358 |
N3 | 0.000 | 1.166 | -0.649 |
N4 | 0.000 | -1.166 | -0.649 |
C5 | 0.003 | 2.479 | -0.007 |
C6 | -0.003 | -2.479 | -0.007 |
H7 | -0.003 | 1.122 | -1.656 |
H8 | 0.003 | -1.122 | -1.656 |
H9 | 0.894 | 3.055 | -0.280 |
H10 | -0.894 | -3.055 | -0.280 |
H11 | 0.008 | 2.308 | 1.070 |
H12 | -0.008 | -2.308 | 1.070 |
H13 | -0.890 | 3.055 | -0.272 |
H14 | 0.890 | -3.055 | -0.272 |
C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2617 | 1.3841 | 1.3841 | 2.4808 | 2.4808 | 2.0804 | 2.0804 | 3.2050 | 3.2050 | 2.5052 | 2.5052 | 3.2034 | 3.2034 | O2 | 1.2617 | 2.3212 | 2.3212 | 2.8296 | 2.8296 | 3.2157 | 3.2157 | 3.5798 | 3.5798 | 2.3260 | 2.3260 | 3.5754 | 3.5754 | N3 | 1.3841 | 2.3212 | 2.3327 | 1.4609 | 3.7011 | 1.0078 | 2.4999 | 2.1214 | 4.3304 | 2.0638 | 3.8766 | 2.1216 | 4.3308 | N4 | 1.3841 | 2.3212 | 2.3327 | 3.7011 | 1.4609 | 2.4999 | 1.0078 | 4.3304 | 2.1214 | 3.8766 | 2.0638 | 4.3308 | 2.1216 | C5 | 2.4808 | 2.8296 | 1.4609 | 3.7011 | 4.9572 | 2.1354 | 3.9600 | 1.0954 | 5.6122 | 1.0905 | 4.9064 | 1.0954 | 5.6107 | C6 | 2.4808 | 2.8296 | 3.7011 | 1.4609 | 4.9572 | 3.9600 | 2.1354 | 5.6122 | 1.0954 | 4.9064 | 1.0905 | 5.6107 | 1.0954 | H7 | 2.0804 | 3.2157 | 1.0078 | 2.4999 | 2.1354 | 3.9600 | 2.2436 | 2.5360 | 4.4865 | 2.9730 | 4.3813 | 2.5375 | 4.4898 | H8 | 2.0804 | 3.2157 | 2.4999 | 1.0078 | 3.9600 | 2.1354 | 2.2436 | 4.4865 | 2.5360 | 4.3813 | 2.9730 | 4.4898 | 2.5375 | H9 | 3.2050 | 3.5798 | 2.1214 | 4.3304 | 1.0954 | 5.6122 | 2.5360 | 4.4865 | 6.3656 | 1.7795 | 5.6033 | 1.7834 | 6.1100 | H10 | 3.2050 | 3.5798 | 4.3304 | 2.1214 | 5.6122 | 1.0954 | 4.4865 | 2.5360 | 6.3656 | 5.6033 | 1.7795 | 6.1100 | 1.7834 | H11 | 2.5052 | 2.3260 | 2.0638 | 3.8766 | 1.0905 | 4.9064 | 2.9730 | 4.3813 | 1.7795 | 5.6033 | 4.6163 | 1.7793 | 5.5987 | H12 | 2.5052 | 2.3260 | 3.8766 | 2.0638 | 4.9064 | 1.0905 | 4.3813 | 2.9730 | 5.6033 | 1.7795 | 4.6163 | 5.5987 | 1.7793 | H13 | 3.2034 | 3.5754 | 2.1216 | 4.3308 | 1.0954 | 5.6107 | 2.5375 | 4.4898 | 1.7834 | 6.1100 | 1.7793 | 5.5987 | 6.3643 | H14 | 3.2034 | 3.5754 | 4.3308 | 2.1216 | 5.6107 | 1.0954 | 4.4898 | 2.5375 | 6.1100 | 1.7834 | 5.5987 | 1.7793 | 6.3643 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C5 | 121.354 | C1 | N3 | H7 | 120.040 | |
C1 | N4 | C6 | 121.354 | C1 | N4 | H8 | 120.040 | |
O2 | C1 | N3 | 122.575 | O2 | C1 | N4 | 122.575 | |
N3 | C1 | N4 | 114.851 | N3 | C5 | H9 | 111.368 | |
N3 | C5 | H11 | 107.077 | N3 | C5 | H13 | 111.387 | |
N4 | C6 | H10 | 111.368 | N4 | C6 | H12 | 107.077 | |
N4 | C6 | H14 | 111.387 | C5 | N3 | H7 | 118.606 | |
C6 | N4 | H8 | 118.606 | H9 | C5 | H11 | 108.989 | |
H9 | C5 | H13 | 108.980 | H10 | C6 | H12 | 108.989 | |
H10 | C6 | H14 | 108.980 | H11 | C5 | H13 | 108.972 | |
H12 | C6 | H14 | 108.972 |