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 | -209.634398 |
Energy at 298.15K | |
HF Energy | -208.876311 |
Nuclear repulsion energy | 161.020869 |
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 | 3724 | 3557 | 73.51 | |||
2 | A1 | 3310 | 3162 | 0.18 | |||
3 | A1 | 3288 | 3141 | 3.43 | |||
4 | A1 | 1531 | 1463 | 13.24 | |||
5 | A1 | 1444 | 1379 | 4.93 | |||
6 | A1 | 1183 | 1130 | 2.63 | |||
7 | A1 | 1107 | 1057 | 13.56 | |||
8 | A1 | 1048 | 1001 | 29.28 | |||
9 | A1 | 905 | 864 | 0.41 | |||
10 | A2 | 700 | 668 | 0.00 | |||
11 | A2 | 599 | 572 | 0.00 | |||
12 | A2 | 83i | 79i | 0.00 | |||
13 | B1 | 736 | 704 | 16.12 | |||
14 | B1 | 681 | 650 | 171.03 | |||
15 | B1 | 589 | 563 | 0.92 | |||
16 | B1 | 163 | 156 | 55.37 | |||
17 | B2 | 3303 | 3155 | 4.48 | |||
18 | B2 | 3276 | 3130 | 2.69 | |||
19 | B2 | 1607 | 1535 | 2.65 | |||
20 | B2 | 1484 | 1418 | 11.39 | |||
21 | B2 | 1336 | 1276 | 0.81 | |||
22 | B2 | 1179 | 1127 | 1.22 | |||
23 | B2 | 1087 | 1038 | 21.18 | |||
24 | B2 | 884 | 845 | 1.83 |
A | B | C |
---|---|---|
0.30534 | 0.30171 | 0.15176 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.121 |
H2 | 0.000 | 0.000 | 2.125 |
C3 | 0.000 | 1.123 | 0.330 |
C4 | 0.000 | -1.123 | 0.330 |
C5 | 0.000 | 0.714 | -0.981 |
C6 | 0.000 | -0.714 | -0.981 |
H7 | 0.000 | 2.109 | 0.763 |
H8 | 0.000 | -2.109 | 0.763 |
H9 | 0.000 | 1.360 | -1.843 |
H10 | 0.000 | -1.360 | -1.843 |
N1 | H2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0038 | 1.3743 | 1.3743 | 2.2201 | 2.2201 | 2.1395 | 2.1395 | 3.2616 | 3.2616 | H2 | 1.0038 | 2.1180 | 2.1180 | 3.1870 | 3.1870 | 2.5111 | 2.5111 | 4.1949 | 4.1949 | C3 | 1.3743 | 2.1180 | 2.2465 | 1.3728 | 2.2566 | 1.0769 | 3.2614 | 2.1854 | 3.2997 | C4 | 1.3743 | 2.1180 | 2.2465 | 2.2566 | 1.3728 | 3.2614 | 1.0769 | 3.2997 | 2.1854 | C5 | 2.2201 | 3.1870 | 1.3728 | 2.2566 | 1.4278 | 2.2331 | 3.3181 | 1.0776 | 2.2464 | C6 | 2.2201 | 3.1870 | 2.2566 | 1.3728 | 1.4278 | 3.3181 | 2.2331 | 2.2464 | 1.0776 | H7 | 2.1395 | 2.5111 | 1.0769 | 3.2614 | 2.2331 | 3.3181 | 4.2185 | 2.7111 | 4.3391 | H8 | 2.1395 | 2.5111 | 3.2614 | 1.0769 | 3.3181 | 2.2331 | 4.2185 | 4.3391 | 2.7111 | H9 | 3.2616 | 4.1949 | 2.1854 | 3.2997 | 1.0776 | 2.2464 | 2.7111 | 4.3391 | 2.7208 | H10 | 3.2616 | 4.1949 | 3.2997 | 2.1854 | 2.2464 | 1.0776 | 4.3391 | 2.7111 | 2.7208 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C5 | 107.837 | N1 | C3 | H7 | 121.101 | |
N1 | C4 | C6 | 107.837 | N1 | C4 | H8 | 121.101 | |
H2 | N1 | C3 | 125.184 | H2 | N1 | C4 | 125.184 | |
C3 | N1 | C4 | 109.632 | C3 | C5 | C6 | 107.347 | |
C3 | C5 | H9 | 125.788 | C4 | C6 | C5 | 107.347 | |
C4 | C6 | H10 | 125.788 | C5 | C3 | H7 | 131.062 | |
C5 | C6 | H10 | 126.865 | C6 | C4 | H8 | 131.062 | |
C6 | C5 | H9 | 126.865 |