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 | -296.303516 |
Energy at 298.15K | -296.310781 |
HF Energy | -295.650667 |
Nuclear repulsion energy | 220.007154 |
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 | 3667 | 3539 | 104.03 | |||
2 | A | 3166 | 3056 | 4.67 | |||
3 | A | 3038 | 2932 | 18.64 | |||
4 | A | 1539 | 1486 | 11.90 | |||
5 | A | 1525 | 1472 | 42.95 | |||
6 | A | 1472 | 1421 | 6.53 | |||
7 | A | 1362 | 1315 | 35.75 | |||
8 | A | 1342 | 1296 | 15.71 | |||
9 | A | 1064 | 1028 | 0.98 | |||
10 | A | 1042 | 1006 | 1.80 | |||
11 | A | 991 | 956 | 10.73 | |||
12 | A | 985 | 951 | 1.50 | |||
13 | A | 878 | 847 | 0.72 | |||
14 | A | 861 | 831 | 25.43 | |||
15 | A | 657 | 634 | 2.33 | |||
16 | A | 322 | 311 | 3.86 | |||
17 | A | 3132 | 3023 | 16.04 | |||
18 | A | 1529 | 1476 | 15.52 | |||
19 | A | 1110 | 1071 | 1.46 | |||
20 | A | 763 | 737 | 138.76 | |||
21 | A | 679 | 655 | 0.00 | |||
22 | A | 653 | 631 | 0.26 | |||
23 | A | 248 | 239 | 0.05 | |||
24 | A | 85 | 82 | 0.53 |
A | B | C |
---|---|---|
0.30090 | 0.11406 | 0.08405 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.189 | -0.048 | 0.000 |
C2 | 0.000 | 0.632 | 0.000 |
C3 | 0.174 | 2.134 | 0.000 |
H4 | 0.719 | 2.474 | 0.897 |
H5 | 0.719 | 2.474 | -0.897 |
H6 | -0.826 | 2.595 | 0.000 |
N7 | 1.025 | -0.304 | 0.000 |
N8 | 0.513 | -1.618 | 0.000 |
N9 | -0.875 | -1.452 | 0.000 |
H10 | 2.033 | -0.176 | 0.000 |
N1 | C2 | C3 | H4 | H5 | H6 | N7 | N8 | N9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3700 | 2.5730 | 3.2874 | 3.2874 | 2.6679 | 2.2288 | 2.3159 | 1.4387 | 3.2246 | C2 | 1.3700 | 1.5125 | 2.1713 | 2.1713 | 2.1297 | 1.3876 | 2.3077 | 2.2599 | 2.1874 | C3 | 2.5730 | 1.5125 | 1.1033 | 1.1033 | 1.1002 | 2.5825 | 3.7679 | 3.7364 | 2.9656 | H4 | 3.2874 | 2.1713 | 1.1033 | 1.7938 | 1.7903 | 2.9349 | 4.1943 | 4.3309 | 3.0907 | H5 | 3.2874 | 2.1713 | 1.1033 | 1.7938 | 1.7903 | 2.9349 | 4.1943 | 4.3309 | 3.0907 | H6 | 2.6679 | 2.1297 | 1.1002 | 1.7903 | 1.7903 | 3.4390 | 4.4207 | 4.0472 | 3.9810 | N7 | 2.2288 | 1.3876 | 2.5825 | 2.9349 | 2.9349 | 3.4390 | 1.4105 | 2.2195 | 1.0161 | N8 | 2.3159 | 2.3077 | 3.7679 | 4.1943 | 4.1943 | 4.4207 | 1.4105 | 1.3976 | 2.0951 | N9 | 1.4387 | 2.2599 | 3.7364 | 4.3309 | 4.3309 | 4.0472 | 2.2195 | 1.3976 | 3.1750 | H10 | 3.2246 | 2.1874 | 2.9656 | 3.0907 | 3.0907 | 3.9810 | 1.0161 | 2.0951 | 3.1750 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 126.340 | N1 | C2 | N7 | 107.848 | |
N1 | N9 | N8 | 109.465 | C2 | N1 | N9 | 107.119 | |
C2 | C3 | H4 | 111.248 | C2 | C3 | H5 | 111.248 | |
C2 | C3 | H6 | 108.161 | C2 | N7 | N8 | 111.126 | |
C2 | N7 | H10 | 130.378 | C3 | C2 | N7 | 125.812 | |
H4 | C3 | H5 | 108.755 | H4 | C3 | H6 | 108.680 | |
H5 | C3 | H6 | 108.680 | N7 | N8 | N9 | 104.442 | |
N8 | N7 | H10 | 118.495 |
Electronic state