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 | -324.320182 |
Energy at 298.15K | -324.313077 |
HF Energy | -324.512216 |
Nuclear repulsion energy | 299.904888 |
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 | 3211 | 3099 | 2.24 | |||
2 | A1 | 3198 | 3087 | 11.21 | |||
3 | A1 | 3179 | 3068 | 0.04 | |||
4 | A1 | 2344 | 2262 | 25.94 | |||
5 | A1 | 1640 | 1583 | 0.98 | |||
6 | A1 | 1523 | 1469 | 9.23 | |||
7 | A1 | 1220 | 1178 | 0.27 | |||
8 | A1 | 1201 | 1159 | 1.07 | |||
9 | A1 | 1050 | 1013 | 2.12 | |||
10 | A1 | 1014 | 978 | 0.34 | |||
11 | A1 | 770 | 743 | 1.92 | |||
12 | A1 | 464 | 447 | 0.00 | |||
13 | A2 | 967 | 933 | 0.00 | |||
14 | A2 | 868 | 838 | 0.00 | |||
15 | A2 | 409 | 395 | 0.00 | |||
16 | B1 | 1004 | 969 | 0.15 | |||
17 | B1 | 948 | 915 | 2.39 | |||
18 | B1 | 790 | 762 | 28.09 | |||
19 | B1 | 710 | 685 | 23.21 | |||
20 | B1 | 580 | 560 | 12.95 | |||
21 | B1 | 396 | 382 | 1.11 | |||
22 | B1 | 149 | 144 | 2.32 | |||
23 | B2 | 3208 | 3096 | 8.68 | |||
24 | B2 | 3190 | 3078 | 4.71 | |||
25 | B2 | 1615 | 1558 | 1.01 | |||
26 | B2 | 1474 | 1422 | 7.74 | |||
27 | B2 | 1351 | 1304 | 1.36 | |||
28 | B2 | 1325 | 1279 | 0.58 | |||
29 | B2 | 1187 | 1146 | 0.07 | |||
30 | B2 | 1103 | 1065 | 2.70 | |||
31 | B2 | 636 | 613 | 0.16 | |||
32 | B2 | 566 | 546 | 0.29 | |||
33 | B2 | 167 | 161 | 4.77 |
A | B | C |
---|---|---|
0.18939 | 0.05168 | 0.04060 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 3.198 |
C2 | 0.000 | 0.000 | 2.040 |
C3 | 0.000 | 0.000 | 0.609 |
C4 | 0.000 | 1.214 | -0.091 |
C5 | 0.000 | -1.214 | -0.091 |
C6 | 0.000 | 1.208 | -1.480 |
C7 | 0.000 | -1.208 | -1.480 |
C8 | 0.000 | 0.000 | -2.175 |
H9 | 0.000 | 2.148 | 0.460 |
H10 | 0.000 | -2.148 | 0.460 |
H11 | 0.000 | 2.148 | -2.021 |
H12 | 0.000 | -2.148 | -2.021 |
H13 | 0.000 | 0.000 | -3.260 |
N1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1578 | 2.5890 | 3.5056 | 3.5056 | 4.8317 | 4.8317 | 5.3736 | 3.4804 | 3.4804 | 5.6439 | 5.6439 | 6.4584 | C2 | 1.1578 | 1.4312 | 2.4525 | 2.4525 | 3.7220 | 3.7220 | 4.2158 | 2.6669 | 2.6669 | 4.5945 | 4.5945 | 5.3006 | C3 | 2.5890 | 1.4312 | 1.4013 | 1.4013 | 2.4135 | 2.4135 | 2.7846 | 2.1531 | 2.1531 | 3.3959 | 3.3959 | 3.8695 | C4 | 3.5056 | 2.4525 | 1.4013 | 2.4283 | 1.3896 | 2.7926 | 2.4127 | 1.0837 | 3.4067 | 2.1446 | 3.8771 | 3.3944 | C5 | 3.5056 | 2.4525 | 1.4013 | 2.4283 | 2.7926 | 1.3896 | 2.4127 | 3.4067 | 1.0837 | 3.8771 | 2.1446 | 3.3944 | C6 | 4.8317 | 3.7220 | 2.4135 | 1.3896 | 2.7926 | 2.4162 | 1.3939 | 2.1553 | 3.8762 | 1.0845 | 3.3995 | 2.1514 | C7 | 4.8317 | 3.7220 | 2.4135 | 2.7926 | 1.3896 | 2.4162 | 1.3939 | 3.8762 | 2.1553 | 3.3995 | 1.0845 | 2.1514 | C8 | 5.3736 | 4.2158 | 2.7846 | 2.4127 | 2.4127 | 1.3939 | 1.3939 | 3.3995 | 3.3995 | 2.1536 | 2.1536 | 1.0848 | H9 | 3.4804 | 2.6669 | 2.1531 | 1.0837 | 3.4067 | 2.1553 | 3.8762 | 3.3995 | 4.2957 | 2.4806 | 4.9607 | 4.2954 | H10 | 3.4804 | 2.6669 | 2.1531 | 3.4067 | 1.0837 | 3.8762 | 2.1553 | 3.3995 | 4.2957 | 4.9607 | 2.4806 | 4.2954 | H11 | 5.6439 | 4.5945 | 3.3959 | 2.1446 | 3.8771 | 1.0845 | 3.3995 | 2.1536 | 2.4806 | 4.9607 | 4.2962 | 2.4799 | H12 | 5.6439 | 4.5945 | 3.3959 | 3.8771 | 2.1446 | 3.3995 | 1.0845 | 2.1536 | 4.9607 | 2.4806 | 4.2962 | 2.4799 | H13 | 6.4584 | 5.3006 | 3.8695 | 3.3944 | 3.3944 | 2.1514 | 2.1514 | 1.0848 | 4.2954 | 4.2954 | 2.4799 | 2.4799 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 180.000 | C2 | C3 | C4 | 119.868 | |
C2 | C3 | C5 | 119.868 | C3 | C4 | C6 | 119.628 | |
C3 | C4 | H9 | 119.656 | C3 | C5 | C7 | 119.628 | |
C3 | C5 | H10 | 119.656 | C4 | C3 | C5 | 120.264 | |
C4 | C6 | C8 | 120.151 | C4 | C6 | H11 | 119.698 | |
C5 | C7 | C8 | 120.151 | C5 | C7 | H12 | 119.698 | |
C6 | C4 | H9 | 120.716 | C6 | C8 | C7 | 120.177 | |
C6 | C8 | H13 | 119.911 | C7 | C5 | H10 | 120.716 | |
C7 | C8 | H13 | 119.911 | C8 | C6 | H11 | 120.151 | |
C8 | C7 | H12 | 120.151 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.333 | |||
2 | C | 0.206 | |||
3 | C | 0.197 | |||
4 | C | -0.186 | |||
5 | C | -0.186 | |||
6 | C | -0.090 | |||
7 | C | -0.090 | |||
8 | C | -0.107 | |||
9 | H | 0.125 | |||
10 | H | 0.125 | |||
11 | H | 0.113 | |||
12 | H | 0.113 | |||
13 | H | 0.112 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -4.551 | 4.551 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |