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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -312.895007 |
Energy at 298.15K | -312.902245 |
HF Energy | -311.884844 |
Nuclear repulsion energy | 230.832430 |
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 | 3685 | 3493 | 39.45 | |||
2 | A | 3679 | 3487 | 105.19 | |||
3 | A | 3580 | 3394 | 33.59 | |||
4 | A | 1672 | 1585 | 161.56 | |||
5 | A | 1619 | 1535 | 92.27 | |||
6 | A | 1509 | 1430 | 30.39 | |||
7 | A | 1379 | 1307 | 0.58 | |||
8 | A | 1194 | 1131 | 6.34 | |||
9 | A | 1149 | 1089 | 25.09 | |||
10 | A | 1122 | 1064 | 4.94 | |||
11 | A | 1097 | 1040 | 11.69 | |||
12 | A | 1066 | 1010 | 24.15 | |||
13 | A | 1007 | 954 | 0.51 | |||
14 | A | 804 | 762 | 206.27 | |||
15 | A | 728 | 690 | 5.06 | |||
16 | A | 697 | 661 | 13.41 | |||
17 | A | 672 | 637 | 77.75 | |||
18 | A | 454 | 431 | 53.60 | |||
19 | A | 382 | 362 | 16.26 | |||
20 | A | 285 | 270 | 2.27 | |||
21 | A | 219 | 207 | 50.25 |
A | B | C |
---|---|---|
0.33306 | 0.12777 | 0.09283 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.607 | -0.032 | -0.032 |
H2 | -0.018 | 1.947 | -0.057 |
N3 | 0.227 | 0.991 | -0.028 |
N4 | 1.446 | 0.578 | 0.014 |
N5 | 1.375 | -0.702 | 0.028 |
N6 | 0.138 | -1.106 | 0.005 |
H7 | -2.349 | 0.531 | 0.736 |
H8 | -2.361 | -0.905 | -0.051 |
N9 | -1.990 | 0.041 | -0.081 |
C1 | H2 | N3 | N4 | N5 | N6 | H7 | H8 | N9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 2.0645 | 1.3201 | 2.1430 | 2.0933 | 1.3082 | 1.9843 | 1.9588 | 1.3858 | H2 | 2.0645 | 0.9869 | 2.0057 | 2.9936 | 3.0574 | 2.8396 | 3.6905 | 2.7426 | N3 | 1.3201 | 0.9869 | 1.2881 | 2.0460 | 2.0994 | 2.7257 | 3.2082 | 2.4131 | N4 | 2.1430 | 2.0057 | 1.2881 | 1.2819 | 2.1327 | 3.8634 | 4.0863 | 3.4799 | N5 | 2.0933 | 2.9936 | 2.0460 | 1.2819 | 1.3014 | 3.9856 | 3.7419 | 3.4480 | N6 | 1.3082 | 3.0574 | 2.0994 | 2.1327 | 1.3014 | 3.0656 | 2.5074 | 2.4195 | H7 | 1.9843 | 2.8396 | 2.7257 | 3.8634 | 3.9856 | 3.0656 | 1.6376 | 1.0174 | H8 | 1.9588 | 3.6905 | 3.2082 | 4.0863 | 3.7419 | 2.5074 | 1.6376 | 1.0164 | N9 | 1.3858 | 2.7426 | 2.4131 | 3.4799 | 3.4480 | 2.4195 | 1.0174 | 1.0164 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H2 | 126.375 | C1 | N3 | N4 | 110.489 | |
C1 | N6 | N5 | 106.669 | C1 | N9 | H7 | 110.374 | |
C1 | N9 | H8 | 108.272 | H2 | N3 | N4 | 123.136 | |
N3 | C1 | N6 | 106.024 | N3 | C1 | N9 | 126.174 | |
N3 | N4 | N5 | 105.525 | N4 | N5 | N6 | 111.291 | |
N6 | C1 | N9 | 127.798 | H7 | N9 | H8 | 107.257 |