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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -323.493164 |
Energy at 298.15K | -323.497930 |
Nuclear repulsion energy | 299.032522 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3240 | 3066 | 5.19 | |||
2 | A1 | 3227 | 3055 | 9.92 | |||
3 | A1 | 3211 | 3039 | 0.01 | |||
4 | A1 | 2376 | 2249 | 4.63 | |||
5 | A1 | 1707 | 1616 | 0.02 | |||
6 | A1 | 1569 | 1485 | 12.77 | |||
7 | A1 | 1247 | 1180 | 0.13 | |||
8 | A1 | 1235 | 1169 | 0.47 | |||
9 | A1 | 1076 | 1018 | 3.06 | |||
10 | A1 | 1036 | 980 | 0.42 | |||
11 | A1 | 784 | 742 | 1.57 | |||
12 | A1 | 469 | 444 | 0.00 | |||
13 | A2 | 929 | 879 | 0.00 | |||
14 | A2 | 848 | 803 | 0.00 | |||
15 | A2 | 400 | 378 | 0.00 | |||
16 | B1 | 927 | 877 | 0.29 | |||
17 | B1 | 896 | 848 | 1.29 | |||
18 | B1 | 746 | 706 | 75.98 | |||
19 | B1 | 597 | 565 | 5.03 | |||
20 | B1 | 533 | 504 | 10.49 | |||
21 | B1 | 376 | 356 | 1.32 | |||
22 | B1 | 145 | 137 | 2.05 | |||
23 | B2 | 3235 | 3062 | 11.95 | |||
24 | B2 | 3220 | 3048 | 2.66 | |||
25 | B2 | 1681 | 1591 | 2.28 | |||
26 | B2 | 1519 | 1437 | 7.60 | |||
27 | B2 | 1379 | 1306 | 0.27 | |||
28 | B2 | 1323 | 1252 | 2.80 | |||
29 | B2 | 1212 | 1147 | 0.43 | |||
30 | B2 | 1132 | 1072 | 2.68 | |||
31 | B2 | 646 | 611 | 0.16 | |||
32 | B2 | 556 | 526 | 0.18 | |||
33 | B2 | 165 | 156 | 4.71 |
A | B | C |
---|---|---|
0.18862 | 0.05131 | 0.04034 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 3.214 |
C2 | 0.000 | 0.000 | 2.048 |
C3 | 0.000 | 0.000 | 0.602 |
C4 | 0.000 | 1.217 | -0.091 |
C5 | 0.000 | -1.217 | -0.091 |
C6 | 0.000 | 1.210 | -1.484 |
C7 | 0.000 | -1.210 | -1.484 |
C8 | 0.000 | 0.000 | -2.181 |
H9 | 0.000 | 2.154 | 0.461 |
H10 | 0.000 | -2.154 | 0.461 |
H11 | 0.000 | 2.153 | -2.028 |
H12 | 0.000 | -2.153 | -2.028 |
H13 | 0.000 | 0.000 | -3.269 |
N1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1657 | 2.6118 | 3.5217 | 3.5217 | 4.8512 | 4.8512 | 5.3943 | 3.4950 | 3.4950 | 5.6660 | 5.6660 | 6.4826 | C2 | 1.1657 | 1.4460 | 2.4610 | 2.4610 | 3.7336 | 3.7336 | 4.2286 | 2.6752 | 2.6752 | 4.6090 | 4.6090 | 5.3169 | C3 | 2.6118 | 1.4460 | 1.4004 | 1.4004 | 2.4116 | 2.4116 | 2.7826 | 2.1585 | 2.1585 | 3.3982 | 3.3982 | 3.8709 | C4 | 3.5217 | 2.4610 | 1.4004 | 2.4339 | 1.3931 | 2.7983 | 2.4180 | 1.0877 | 3.4158 | 2.1506 | 3.8863 | 3.4028 | C5 | 3.5217 | 2.4610 | 1.4004 | 2.4339 | 2.7983 | 1.3931 | 2.4180 | 3.4158 | 1.0877 | 3.8863 | 2.1506 | 3.4028 | C6 | 4.8512 | 3.7336 | 2.4116 | 1.3931 | 2.7983 | 2.4200 | 1.3961 | 2.1624 | 3.8860 | 1.0880 | 3.4063 | 2.1562 | C7 | 4.8512 | 3.7336 | 2.4116 | 2.7983 | 1.3931 | 2.4200 | 1.3961 | 3.8860 | 2.1624 | 3.4063 | 1.0880 | 2.1562 | C8 | 5.3943 | 4.2286 | 2.7826 | 2.4180 | 2.4180 | 1.3961 | 1.3961 | 3.4087 | 3.4087 | 2.1581 | 2.1581 | 1.0883 | H9 | 3.4950 | 2.6752 | 2.1585 | 1.0877 | 3.4158 | 2.1624 | 3.8860 | 3.4087 | 4.3078 | 2.4887 | 4.9740 | 4.3074 | H10 | 3.4950 | 2.6752 | 2.1585 | 3.4158 | 1.0877 | 3.8860 | 2.1624 | 3.4087 | 4.3078 | 4.9740 | 2.4887 | 4.3074 | H11 | 5.6660 | 4.6090 | 3.3982 | 2.1506 | 3.8863 | 1.0880 | 3.4063 | 2.1581 | 2.4887 | 4.9740 | 4.3053 | 2.4850 | H12 | 5.6660 | 4.6090 | 3.3982 | 3.8863 | 2.1506 | 3.4063 | 1.0880 | 2.1581 | 4.9740 | 2.4887 | 4.3053 | 2.4850 | H13 | 6.4826 | 5.3169 | 3.8709 | 3.4028 | 3.4028 | 2.1562 | 2.1562 | 1.0883 | 4.3074 | 4.3074 | 2.4850 | 2.4850 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 180.000 | C2 | C3 | C4 | 119.662 | |
C2 | C3 | C5 | 119.662 | C3 | C4 | C6 | 119.377 | |
C3 | C4 | H9 | 119.815 | C3 | C5 | C7 | 119.377 | |
C3 | C5 | H10 | 119.815 | C4 | C3 | C5 | 120.676 | |
C4 | C6 | C8 | 120.208 | C4 | C6 | H11 | 119.668 | |
C5 | C7 | C8 | 120.208 | C5 | C7 | H12 | 119.668 | |
C6 | C4 | H9 | 120.808 | C6 | C8 | C7 | 120.154 | |
C6 | C8 | H13 | 119.923 | C7 | C5 | H10 | 120.808 | |
C7 | C8 | H13 | 119.923 | C8 | C6 | H11 | 120.124 | |
C8 | C7 | H12 | 120.124 |